iterations/neb2_max2_image01_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 18:28:11
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 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 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 18 2.77 31 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 49 2.77 37 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 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 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 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 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 34 2.77 45 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 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 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 2.81
58 0.911 0.411 0.237- 60 2.75 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 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.16 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.534 0.412 0.327- 69 1.03 66 1.66 73 2.05
66 0.462 0.567 0.302- 69 1.03 65 1.66 62 2.16 60 2.77
67 0.246 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.445 0.509 0.326- 66 1.03 65 1.03
70 0.151 0.551 0.318- 68 0.98 67 0.99
71 0.597 0.340 0.376-
72 0.347 0.459 0.398-
73 0.474 0.467 0.394- 65 2.05
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660861100 0.662975940 0.000635360
0.411074030 0.913015650 0.000557720
0.410991030 0.663079200 0.000588830
0.160824310 0.913052060 0.000868950
0.910861910 0.412891750 0.000677440
0.911148780 0.162709410 0.001048740
0.661065790 0.412865450 0.000703140
0.160989390 0.163037680 0.000698560
0.910927360 0.912994580 0.001062630
0.910652420 0.663145300 0.000553590
0.660842500 0.912954690 0.000802610
0.160884500 0.663051700 0.000512200
0.661048080 0.162738220 0.000889990
0.411143800 0.412812080 0.000635940
0.411084740 0.162778080 0.000829880
0.160974140 0.412861960 0.000480610
0.744458440 0.745799290 0.079727320
0.744741940 0.495488930 0.079669310
0.494497450 0.746117960 0.079569810
0.994524840 0.495763500 0.079394870
0.494587700 0.995791610 0.079936450
0.244718800 0.245959640 0.079737070
0.244527090 0.996286530 0.079608860
0.994957140 0.245603820 0.079895850
0.494532330 0.495784930 0.079493370
0.244365850 0.745797080 0.079595300
0.244472890 0.495683080 0.079326500
0.994617010 0.745604320 0.079724860
0.744869480 0.245398080 0.079877160
0.744482730 0.995719390 0.080051240
0.494602790 0.245682300 0.079821750
0.994916670 0.995142830 0.080327790
0.328336700 0.328227280 0.157217400
0.077805330 0.578346700 0.156729670
0.077859220 0.328312310 0.157351960
0.827925530 0.578132000 0.157165150
0.578141940 0.078745610 0.157797950
0.578019760 0.828718980 0.157574020
0.327858100 0.078967040 0.157624750
0.827731190 0.829194370 0.157504550
0.578624450 0.578362990 0.156985960
0.578993490 0.328198010 0.157202000
0.328007210 0.578585900 0.156727740
0.828733230 0.327743650 0.157501140
0.327276900 0.830247110 0.156888390
0.077912950 0.078597020 0.157778790
0.078394110 0.827979160 0.157976780
0.828335700 0.078364850 0.157941440
0.412367450 0.409951340 0.235110150
0.411748190 0.160731730 0.236871410
0.160560390 0.410009710 0.235314470
0.661780070 0.161233200 0.237009530
0.161277320 0.661085940 0.235748020
0.910908500 0.911716600 0.237148740
0.909315360 0.662218080 0.235462040
0.661021270 0.911883280 0.236935270
0.161272480 0.160857260 0.236852620
0.910834490 0.411336120 0.236607600
0.911380430 0.161294210 0.237085280
0.662485940 0.411079760 0.236305110
0.411319020 0.912020260 0.236692610
0.411773990 0.663878640 0.234486620
0.161517360 0.911928930 0.236866390
0.661356130 0.661702130 0.236593680
0.534003410 0.412437050 0.326724750
0.462101600 0.567031160 0.301511990
0.245786200 0.508906050 0.330502010
0.100971700 0.644929960 0.330113580
0.444532000 0.509013520 0.325559530
0.151167790 0.550681900 0.317512960
0.596891010 0.339546860 0.375944400
0.346715880 0.458994030 0.397823630
0.473873310 0.466541720 0.393727610
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 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)
0.66086110 0.66297594 0.00063536
0.41107403 0.91301565 0.00055772
0.41099103 0.66307920 0.00058883
0.16082431 0.91305206 0.00086895
0.91086191 0.41289175 0.00067744
0.91114878 0.16270941 0.00104874
0.66106579 0.41286545 0.00070314
0.16098939 0.16303768 0.00069856
0.91092736 0.91299458 0.00106263
0.91065242 0.66314530 0.00055359
0.66084250 0.91295469 0.00080261
0.16088450 0.66305170 0.00051220
0.66104808 0.16273822 0.00088999
0.41114380 0.41281208 0.00063594
0.41108474 0.16277808 0.00082988
0.16097414 0.41286196 0.00048061
0.74445844 0.74579929 0.07972732
0.74474194 0.49548893 0.07966931
0.49449745 0.74611796 0.07956981
0.99452484 0.49576350 0.07939487
0.49458770 0.99579161 0.07993645
0.24471880 0.24595964 0.07973707
0.24452709 0.99628653 0.07960886
0.99495714 0.24560382 0.07989585
0.49453233 0.49578493 0.07949337
0.24436585 0.74579708 0.07959530
0.24447289 0.49568308 0.07932650
0.99461701 0.74560432 0.07972486
0.74486948 0.24539808 0.07987716
0.74448273 0.99571939 0.08005124
0.49460279 0.24568230 0.07982175
0.99491667 0.99514283 0.08032779
0.32833670 0.32822728 0.15721740
0.07780533 0.57834670 0.15672967
0.07785922 0.32831231 0.15735196
0.82792553 0.57813200 0.15716515
0.57814194 0.07874561 0.15779795
0.57801976 0.82871898 0.15757402
0.32785810 0.07896704 0.15762475
0.82773119 0.82919437 0.15750455
0.57862445 0.57836299 0.15698596
0.57899349 0.32819801 0.15720200
0.32800721 0.57858590 0.15672774
0.82873323 0.32774365 0.15750114
0.32727690 0.83024711 0.15688839
0.07791295 0.07859702 0.15777879
0.07839411 0.82797916 0.15797678
0.82833570 0.07836485 0.15794144
0.41236745 0.40995134 0.23511015
0.41174819 0.16073173 0.23687141
0.16056039 0.41000971 0.23531447
0.66178007 0.16123320 0.23700953
0.16127732 0.66108594 0.23574802
0.91090850 0.91171660 0.23714874
0.90931536 0.66221808 0.23546204
0.66102127 0.91188328 0.23693527
0.16127248 0.16085726 0.23685262
0.91083449 0.41133612 0.23660760
0.91138043 0.16129421 0.23708528
0.66248594 0.41107976 0.23630511
0.41131902 0.91202026 0.23669261
0.41177399 0.66387864 0.23448662
0.16151736 0.91192893 0.23686639
0.66135613 0.66170213 0.23659368
0.53400341 0.41243705 0.32672475
0.46210160 0.56703116 0.30151199
0.24578620 0.50890605 0.33050201
0.10097170 0.64492996 0.33011358
0.44453200 0.50901352 0.32555953
0.15116779 0.55068190 0.31751296
0.59689101 0.33954686 0.37594440
0.34671588 0.45899403 0.39782363
0.47387331 0.46654172 0.39372761
position of ions in cartesian coordinates (Angst):
11.00207365 6.36558759 0.01845874
9.61879206 8.76635296 0.01620311
8.23236185 6.36657905 0.01710693
6.84450053 8.76670255 0.02524509
12.38747839 3.96439515 0.01968127
11.00378581 1.56226032 0.03046843
9.61786825 3.96414263 0.02042791
2.68866419 1.56541221 0.02029485
15.16049863 8.76615066 0.03087196
13.77242362 6.36721371 0.01608312
12.38761192 8.76576765 0.02331776
5.45930357 6.36631501 0.01488065
8.23110432 1.56253694 0.02585636
6.84671254 3.96363020 0.01847559
5.46000699 1.56291965 0.02411002
4.07338330 3.96410912 0.01396288
12.38803594 7.16081900 2.31627095
11.00359633 4.75745498 2.31458562
9.61851023 7.16387872 2.31169491
13.77443617 4.76009127 2.30661248
11.00356401 9.56112935 2.32234668
4.07663737 2.36159043 2.31655421
8.23391085 9.56588134 2.31282940
12.39248158 2.35817401 2.32116716
8.23118852 4.76029703 2.30947414
6.84354767 7.16079778 2.31243545
5.45824018 4.75931912 2.30462617
15.16043793 7.15894699 2.31619948
9.61864445 2.35619859 2.32062417
13.77372461 9.56043593 2.32568161
6.84553850 2.35892754 2.31901437
16.54706427 9.55490007 2.33371605
5.45974705 3.15148616 4.56754469
4.06865535 5.55301687 4.55337495
2.68319990 3.15230258 4.57145398
12.38397204 5.55095542 4.56602670
6.84632356 0.75607884 4.58441107
11.00240820 7.95697542 4.57790536
4.07267940 0.75820491 4.57937919
13.77356890 7.96153989 4.57588709
9.62127664 5.55317328 4.56082080
8.23859130 3.15120513 4.56709728
6.84394431 5.55531356 4.55331888
11.00491185 3.14684257 4.57578802
8.23091855 7.97164781 4.55798615
1.29951159 0.75465215 4.58385442
5.45900794 7.94987201 4.58960651
9.61808578 0.75242296 4.58857980
6.84442066 3.93616270 6.83051696
5.45601875 1.54327155 6.88168581
4.05298480 3.93672314 6.83645295
8.23087682 1.54808643 6.88569853
5.45276164 6.34744069 6.84904862
15.15320511 8.75388008 6.88974291
13.75245977 6.35831097 6.84074021
12.38365462 8.75548047 6.88354110
2.67971573 1.54447683 6.88113991
12.37855083 3.94945871 6.87402149
10.99850900 1.54867222 6.88789925
9.62371443 3.94699726 6.86523343
9.61599035 8.75679569 6.87649124
8.24547410 6.37425490 6.81240191
6.84595829 8.75591878 6.88153997
11.00050070 6.35335706 6.87361708
8.20676567 3.96002933 9.49214207
8.26658215 5.44437030 8.75965057
5.54610157 4.88627994 9.60188058
4.69459947 6.19231846 9.59059575
7.75017193 4.88731182 9.45828962
4.72865912 5.28739229 9.22451735
8.49993107 3.26017152 10.92209162
6.38841399 4.40704787 11.55773603
7.84003581 4.47951729 11.43873677
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4227939E+04 (-0.2538631E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14407.056687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739345
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403935.02232528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00595662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00342172
eigenvalues EBANDS = 2472.63552781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.93883595 eV
energy without entropy = 4227.93541423 energy(sigma->0) = 4227.93769538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331672E+04 (-0.3930137E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14407.056687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739345
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403935.02232528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00595662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00597305
eigenvalues EBANDS = -1859.03875633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.73289685 eV
energy without entropy = -103.73886990 energy(sigma->0) = -103.73488787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3225056E+03 (-0.3020533E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14407.056687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739345
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403935.02232528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00595662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00579749
eigenvalues EBANDS = -2181.54419159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.23850768 eV
energy without entropy = -426.24430517 energy(sigma->0) = -426.24044018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8533593E+01 (-0.8414702E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14407.056687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739345
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403935.02232528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00595662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01179582
eigenvalues EBANDS = -2190.08378271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77210047 eV
energy without entropy = -434.78389629 energy(sigma->0) = -434.77603241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.3064269E+00 (-0.3055726E+00)
number of electron 674.0000009 magnetization 69.8685880
augmentation part 188.2961101 magnetization 53.6615801
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14407.056687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99558E+01 rms(broyden)= 0.99554E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739345
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403935.02232528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00595662
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01138400
eigenvalues EBANDS = -2190.38979782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07852740 eV
energy without entropy = -435.08991140 energy(sigma->0) = -435.08232207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4679573E+02 (-0.1102716E+02)
number of electron 674.0000010 magnetization 67.2207014
augmentation part 199.4793655 magnetization 50.6392183
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.876585 electrons x Angstroem
Tr[quadrupol] -14393.550585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022480 eV
added-field ion interaction 7.465552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73253E+01 rms(broyden)= 0.73248E+01
rms(prec ) = 0.78985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09537943
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403089.66231717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80134342
PAW double counting = 52065.21165247 -50357.17846072
entropy T*S EENTRO = 0.01085671
eigenvalues EBANDS = -2911.36819293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.28280088 eV
energy without entropy = -388.29365758 energy(sigma->0) = -388.28641978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.4351879E+03 (-0.4645727E+02)
number of electron 674.0000008 magnetization 65.7401845
augmentation part 180.9996753 magnetization 46.6946653
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.627330 electrons x Angstroem
Tr[quadrupol] -14399.933839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.284933 eV
added-field ion interaction -333.271016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15865E+02 rms(broyden)= 0.15865E+02
rms(prec ) = 0.21112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.0368 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1019.09635846
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403882.75935838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.62039392
PAW double counting = 55829.07966447 -54152.76453374
entropy T*S EENTRO = -0.00318719
eigenvalues EBANDS = -2172.54700882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.47073335 eV
energy without entropy = -823.46754616 energy(sigma->0) = -823.46967095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) : 0.3286762E+03 (-0.1043970E+02)
number of electron 674.0000010 magnetization 62.8242057
augmentation part 195.3892647 magnetization 51.1876405
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.637737 electrons x Angstroem
Tr[quadrupol] -14408.365054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078468 eV
added-field ion interaction 72.584687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91303E+01 rms(broyden)= 0.91300E+01
rms(prec ) = 0.10190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
1.3625 0.3169 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.15852663
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403671.51246832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36742770
PAW double counting = 57797.02727223 -56144.55518091
entropy T*S EENTRO = -0.00600438
eigenvalues EBANDS = -2438.08106668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.79455580 eV
energy without entropy = -494.78855142 energy(sigma->0) = -494.79255434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.5407439E+02 (-0.6655432E+01)
number of electron 674.0000009 magnetization 60.4102578
augmentation part 198.7953855 magnetization 48.9779836
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.082859 electrons x Angstroem
Tr[quadrupol] -14387.391657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034304 eV
added-field ion interaction -38.299897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67739E+01 rms(broyden)= 0.67736E+01
rms(prec ) = 0.94210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
1.6603 0.6570 0.3574 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.31810655
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403060.03796253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10843571
PAW double counting = 60593.87286769 -58971.60595560
entropy T*S EENTRO = -0.00944143
eigenvalues EBANDS = -2859.17315222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.72016391 eV
energy without entropy = -440.71072248 energy(sigma->0) = -440.71701677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.6940701E+02 (-0.3637696E+01)
number of electron 674.0000010 magnetization 58.2254756
augmentation part 199.5791077 magnetization 42.5538074
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.964550 electrons x Angstroem
Tr[quadrupol] -14420.521914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112909 eV
added-field ion interaction -81.207640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23489E+01 rms(broyden)= 0.23487E+01
rms(prec ) = 0.29605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.7671 0.6687 0.6687 0.3281 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.33175832
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403806.88728289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.91606898
PAW double counting = 60852.05849795 -59223.87425076
entropy T*S EENTRO = -0.02298189
eigenvalues EBANDS = -2008.64190464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.31315700 eV
energy without entropy = -371.29017511 energy(sigma->0) = -371.30549637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.1917219E+01 (-0.1591579E+01)
number of electron 674.0000010 magnetization 56.7494855
augmentation part 201.1122344 magnetization 40.1617900
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.709439 electrons x Angstroem
Tr[quadrupol] -14418.492838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014724 eV
added-field ion interaction -35.675831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31396E+01 rms(broyden)= 0.31391E+01
rms(prec ) = 0.36521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.0811 0.6824 0.5039 0.5039 0.2935 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.96175204
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403668.58665385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96136745
PAW double counting = 61473.44329970 -59850.22837230
entropy T*S EENTRO = -0.00889552
eigenvalues EBANDS = -2188.57981170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.23037626 eV
energy without entropy = -373.22148075 energy(sigma->0) = -373.22741109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10050
total energy-change (2. order) : 0.1287145E+01 (-0.4210479E+00)
number of electron 674.0000010 magnetization 55.4054084
augmentation part 201.1126271 magnetization 37.6185201
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.165405 electrons x Angstroem
Tr[quadrupol] -14417.538870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction -6.343771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21986E+01 rms(broyden)= 0.21986E+01
rms(prec ) = 0.27879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.1386 0.6663 0.5292 0.5292 0.1182 0.3126 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30773560
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403644.31456203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23807806
PAW double counting = 62053.95625908 -60435.96656235
entropy T*S EENTRO = 0.00712773
eigenvalues EBANDS = -2234.97824500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.94323098 eV
energy without entropy = -371.95035871 energy(sigma->0) = -371.94560689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.2705753E+01 (-0.2815652E+00)
number of electron 674.0000010 magnetization 53.9345227
augmentation part 200.8854542 magnetization 38.1684491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.009005 electrons x Angstroem
Tr[quadrupol] -14412.584247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.372233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14528E+01 rms(broyden)= 0.14527E+01
rms(prec ) = 0.15434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
2.0852 0.6692 0.6692 0.6223 0.6223 0.1182 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28007154
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403569.02175716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50402008
PAW double counting = 62366.60224233 -60751.39492953
entropy T*S EENTRO = -0.00633555
eigenvalues EBANDS = -2312.41923328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64898364 eV
energy without entropy = -374.64264809 energy(sigma->0) = -374.64687179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.4808919E+01 (-0.1592248E+00)
number of electron 674.0000010 magnetization 52.7978999
augmentation part 200.7577981 magnetization 36.8429760
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.063547 electrons x Angstroem
Tr[quadrupol] -14408.522382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 2.058013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14810E+01 rms(broyden)= 0.14810E+01
rms(prec ) = 0.17256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.0029 0.8973 0.8973 0.5394 0.5394 0.1182 0.3129 0.3129 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71020260
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403504.25478952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44819333
PAW double counting = 62286.29512444 -60669.17814245
entropy T*S EENTRO = -0.00183844
eigenvalues EBANDS = -2383.28359053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.45790264 eV
energy without entropy = -379.45606420 energy(sigma->0) = -379.45728982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.1946795E+01 (-0.8375331E-01)
number of electron 674.0000010 magnetization 50.4828363
augmentation part 200.6414305 magnetization 34.4492024
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.103735 electrons x Angstroem
Tr[quadrupol] -14407.878123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 3.050006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12322E+01 rms(broyden)= 0.12322E+01
rms(prec ) = 0.14793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
1.9514 1.2040 1.2040 0.5162 0.5162 0.5119 0.1182 0.3600 0.3085 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70199812
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403496.08097087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.21154070
PAW double counting = 62148.33059723 -60528.62336663
entropy T*S EENTRO = -0.00486338
eigenvalues EBANDS = -2395.74657095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.40469786 eV
energy without entropy = -381.39983448 energy(sigma->0) = -381.40307673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.6320244E+01 (-0.1910392E+00)
number of electron 674.0000010 magnetization 47.4423863
augmentation part 200.3880852 magnetization 32.2182525
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.268345 electrons x Angstroem
Tr[quadrupol] -14407.039266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002107 eV
added-field ion interaction 14.295016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12214E+01 rms(broyden)= 0.12214E+01
rms(prec ) = 0.13974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.0925 1.3753 1.3753 0.6931 0.5465 0.5465 0.1182 0.3629 0.2847 0.2847
0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94521648
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403487.18466872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90215388
PAW double counting = 62146.24376628 -60525.02688324
entropy T*S EENTRO = -0.00836684
eigenvalues EBANDS = -2419.40309747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72494171 eV
energy without entropy = -387.71657487 energy(sigma->0) = -387.72215277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.4111221E+01 (-0.1562402E+00)
number of electron 674.0000010 magnetization 45.8637712
augmentation part 200.2614759 magnetization 31.1679559
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.478196 electrons x Angstroem
Tr[quadrupol] -14405.798433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006690 eV
added-field ion interaction 31.180990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84990E+00 rms(broyden)= 0.84988E+00
rms(prec ) = 0.95405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.1945 1.5255 1.2250 0.8038 0.5710 0.5710 0.1182 0.4383 0.3197 0.3197
0.2792 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.82660726
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403464.05879824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.82735638
PAW double counting = 62234.19445645 -60612.96878698
entropy T*S EENTRO = -0.00813639
eigenvalues EBANDS = -2460.45579942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.83616301 eV
energy without entropy = -391.82802662 energy(sigma->0) = -391.83345088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.2288203E+01 (-0.3731046E-01)
number of electron 674.0000010 magnetization 44.3619641
augmentation part 200.2899051 magnetization 30.1953349
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.557888 electrons x Angstroem
Tr[quadrupol] -14404.893729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009105 eV
added-field ion interaction 36.377376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81605E+00 rms(broyden)= 0.81604E+00
rms(prec ) = 0.92152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.1977 1.7838 0.9349 0.9349 0.5926 0.5926 0.4484 0.4484 0.1182 0.3881
0.3070 0.2433 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.02057824
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403442.25872080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.04256406
PAW double counting = 62214.11151501 -60592.90676740
entropy T*S EENTRO = -0.01179230
eigenvalues EBANDS = -2487.92868079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12436605 eV
energy without entropy = -394.11257376 energy(sigma->0) = -394.12043529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.1784953E+01 (-0.2969765E-01)
number of electron 674.0000010 magnetization 41.4192060
augmentation part 200.3321906 magnetization 27.8843980
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.597032 electrons x Angstroem
Tr[quadrupol] -14404.125235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010428 eV
added-field ion interaction 38.929770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79735E+00 rms(broyden)= 0.79734E+00
rms(prec ) = 0.91094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.3974 1.9197 1.1534 1.1534 0.5543 0.5543 0.6699 0.6699 0.1182 0.3612
0.2970 0.2970 0.2552 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.57164939
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403424.48585028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.81626713
PAW double counting = 62163.55416473 -60542.11700906
entropy T*S EENTRO = -0.01469088
eigenvalues EBANDS = -2509.04078770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90931875 eV
energy without entropy = -395.89462787 energy(sigma->0) = -395.90442179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.2889355E+01 (-0.7462527E-01)
number of electron 674.0000010 magnetization 37.7143407
augmentation part 200.3512074 magnetization 25.3700152
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.651010 electrons x Angstroem
Tr[quadrupol] -14403.745395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012399 eV
added-field ion interaction 44.391818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75040E+00 rms(broyden)= 0.75039E+00
rms(prec ) = 0.83548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7828
2.7788 2.0034 1.3470 1.3470 0.5536 0.5536 0.6765 0.6765 0.1182 0.3906
0.2993 0.2993 0.2722 0.2030 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.03172660
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403411.52896528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.81832102
PAW double counting = 62076.98204977 -60454.92352506
entropy T*S EENTRO = -0.00899642
eigenvalues EBANDS = -2528.97622260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79867403 eV
energy without entropy = -398.78967761 energy(sigma->0) = -398.79567523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12272
total energy-change (2. order) :-0.3172818E+01 (-0.9057086E-01)
number of electron 674.0000010 magnetization 32.2528106
augmentation part 200.3158264 magnetization 21.1165447
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.722601 electrons x Angstroem
Tr[quadrupol] -14403.170863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015276 eV
added-field ion interaction 44.961586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57026E+00 rms(broyden)= 0.57025E+00
rms(prec ) = 0.60671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
3.8538 2.1740 1.5102 1.5102 0.7217 0.7217 0.5603 0.5603 0.5667 0.1182
0.3318 0.3318 0.3137 0.2520 0.2039 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.59861808
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403402.87982726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.49999655
PAW double counting = 61977.89059658 -60355.01378754
entropy T*S EENTRO = -0.01152455
eigenvalues EBANDS = -2539.86250199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97149221 eV
energy without entropy = -401.95996766 energy(sigma->0) = -401.96765069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12924
total energy-change (2. order) :-0.4859877E+01 (-0.1441211E+00)
number of electron 674.0000010 magnetization 26.8019164
augmentation part 200.1545406 magnetization 17.5528598
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.725640 electrons x Angstroem
Tr[quadrupol] -14403.010487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015404 eV
added-field ion interaction 32.160449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.48941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
4.9100 2.2697 1.5830 1.5830 0.7647 0.7647 0.5616 0.5616 0.5222 0.1182
0.4224 0.3283 0.3067 0.3067 0.2544 0.2032 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.79735167
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403407.21221613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.66983808
PAW double counting = 61837.72091864 -60213.65774845
entropy T*S EENTRO = -0.01711012
eigenvalues EBANDS = -2524.93934122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83136961 eV
energy without entropy = -406.81425949 energy(sigma->0) = -406.82566624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12599
total energy-change (2. order) :-0.3756478E+01 (-0.1172474E+00)
number of electron 674.0000010 magnetization 24.3209260
augmentation part 200.0146581 magnetization 17.2812610
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.609870 electrons x Angstroem
Tr[quadrupol] -14403.891220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010881 eV
added-field ion interaction 25.209880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46431E+00 rms(broyden)= 0.46430E+00
rms(prec ) = 0.47194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
5.1584 2.3111 1.6146 1.6146 0.7711 0.7711 0.5618 0.5618 0.4698 0.4698
0.1182 0.3413 0.2847 0.2847 0.2853 0.2303 0.2042 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.85130595
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403418.92929199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60520105
PAW double counting = 61716.32903974 -60091.49263218
entropy T*S EENTRO = -0.02791327
eigenvalues EBANDS = -2507.73049452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58784730 eV
energy without entropy = -410.55993403 energy(sigma->0) = -410.57854288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.1217813E+01 (-0.2438247E-01)
number of electron 674.0000010 magnetization 24.4566644
augmentation part 199.9740083 magnetization 18.6461116
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.543445 electrons x Angstroem
Tr[quadrupol] -14405.639380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008640 eV
added-field ion interaction 41.921339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47366E+00 rms(broyden)= 0.47366E+00
rms(prec ) = 0.48041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
5.0915 2.2985 1.6008 1.6008 0.7742 0.7742 0.5615 0.5615 0.4938 0.4938
0.1182 0.3371 0.3021 0.3021 0.2750 0.2429 0.2038 0.1949 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.56500603
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403429.02543893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57310989
PAW double counting = 61673.59561159 -60048.66788101
entropy T*S EENTRO = -0.03142972
eigenvalues EBANDS = -2514.62157602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80566025 eV
energy without entropy = -411.77423053 energy(sigma->0) = -411.79518368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) : 0.1528135E-01 (-0.1394737E-02)
number of electron 674.0000010 magnetization 25.2520816
augmentation part 199.9779649 magnetization 19.3670781
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.570928 electrons x Angstroem
Tr[quadrupol] -14406.118699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009536 eV
added-field ion interaction 54.261944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47349E+00 rms(broyden)= 0.47349E+00
rms(prec ) = 0.48342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
5.0319 2.3009 1.5897 1.5897 0.5275 0.7797 0.7797 0.5611 0.5611 0.5122
0.5122 0.1182 0.3271 0.3031 0.3031 0.2971 0.2443 0.2039 0.1919 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.90471521
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403428.34114721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58597700
PAW double counting = 61675.53614102 -60050.61455520
entropy T*S EENTRO = -0.03151609
eigenvalues EBANDS = -2527.63693153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79037890 eV
energy without entropy = -411.75886280 energy(sigma->0) = -411.77987353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) : 0.2777383E+00 (-0.2341066E-02)
number of electron 674.0000010 magnetization 26.2557223
augmentation part 200.0010899 magnetization 19.9005213
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.584417 electrons x Angstroem
Tr[quadrupol] -14405.785570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009992 eV
added-field ion interaction 60.775041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48308E+00 rms(broyden)= 0.48307E+00
rms(prec ) = 0.49444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
5.2841 2.3132 1.6109 1.5693 1.5693 0.8040 0.8040 0.5590 0.5590 0.5735
0.5735 0.4781 0.1182 0.3466 0.3466 0.2942 0.2942 0.2503 0.2038 0.1955
0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.41735674
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403418.17724451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80427493
PAW double counting = 61684.89546185 -60059.99834000
entropy T*S EENTRO = -0.03036672
eigenvalues EBANDS = -2544.23072080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51264059 eV
energy without entropy = -411.48227387 energy(sigma->0) = -411.50251835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12853
total energy-change (2. order) : 0.4427936E-01 (-0.8668275E-02)
number of electron 674.0000010 magnetization 29.2967155
augmentation part 200.0252543 magnetization 22.3730894
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.504865 electrons x Angstroem
Tr[quadrupol] -14403.529958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007457 eV
added-field ion interaction 34.426301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69427E+00 rms(broyden)= 0.69426E+00
rms(prec ) = 0.82931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
5.5014 2.9776 2.3037 1.5451 1.5451 0.8739 0.8739 0.5582 0.5582 0.6080
0.6080 0.5071 0.1182 0.3547 0.3547 0.3019 0.3019 0.2509 0.2301 0.2039
0.1927 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.07115126
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403401.51764529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10992677
PAW double counting = 61697.17068794 -60072.26751720
entropy T*S EENTRO = -0.02361991
eigenvalues EBANDS = -2534.81828272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46836123 eV
energy without entropy = -411.44474132 energy(sigma->0) = -411.46048793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13394
total energy-change (2. order) : 0.1261822E+01 (-0.1200930E-01)
number of electron 674.0000010 magnetization 29.5492352
augmentation part 200.0119929 magnetization 21.0558802
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.537054 electrons x Angstroem
Tr[quadrupol] -14401.937176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008438 eV
added-field ion interaction 27.007014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73778E+00 rms(broyden)= 0.73777E+00
rms(prec ) = 0.90109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
5.3260 3.6432 2.2993 1.5423 1.5423 0.8652 0.8652 0.5578 0.5578 0.6072
0.6072 0.4946 0.1182 0.3515 0.3515 0.2962 0.2962 0.2511 0.2530 0.2530
0.2037 0.1953 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.65088360
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403388.48032444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69513499
PAW double counting = 61736.30017220 -60111.25900268
entropy T*S EENTRO = -0.01784391
eigenvalues EBANDS = -2540.90249646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20653878 eV
energy without entropy = -410.18869487 energy(sigma->0) = -410.20059081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) : 0.3809928E+00 (-0.3968250E-03)
number of electron 674.0000010 magnetization 25.0393735
augmentation part 200.0116768 magnetization 16.4520241
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.529402 electrons x Angstroem
Tr[quadrupol] -14401.609403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008199 eV
added-field ion interaction 21.883632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74848E+00 rms(broyden)= 0.74848E+00
rms(prec ) = 0.91587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
5.8656 2.1904 1.7635 1.5421 1.5421 1.2622 0.9536 0.9536 0.5586 0.5586
0.6138 0.6138 0.4815 0.4815 0.1182 0.3774 0.3312 0.3039 0.3039 0.2516
0.2516 0.2037 0.1942 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.52773957
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403387.88568571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10218849
PAW double counting = 61738.96206798 -60113.91117641
entropy T*S EENTRO = -0.01797183
eigenvalues EBANDS = -2536.40964594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82554593 eV
energy without entropy = -409.80757410 energy(sigma->0) = -409.81955532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15242
total energy-change (2. order) :-0.1136059E+01 (-0.1569447E-01)
number of electron 674.0000010 magnetization 23.8863982
augmentation part 199.9928887 magnetization 17.6493212
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.384004 electrons x Angstroem
Tr[quadrupol] -14402.566218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004314 eV
added-field ion interaction 14.727650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95925E+00 rms(broyden)= 0.95924E+00
rms(prec ) = 0.12013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
5.8907 2.1938 1.6660 1.6660 1.5407 1.5407 0.9598 0.9598 0.5586 0.5586
0.6165 0.6165 0.4914 0.4914 0.1182 0.3746 0.3320 0.3045 0.3045 0.2521
0.2521 0.2037 0.1942 0.1845 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.37564354
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403400.74369420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07435996
PAW double counting = 61720.65497319 -60095.91280215
entropy T*S EENTRO = -0.02645909
eigenvalues EBANDS = -2516.19056433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96160516 eV
energy without entropy = -410.93514607 energy(sigma->0) = -410.95278547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) : 0.2491206E+00 (-0.1320678E-02)
number of electron 674.0000010 magnetization 26.4036004
augmentation part 199.9730842 magnetization 20.7959340
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.335995 electrons x Angstroem
Tr[quadrupol] -14402.900929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003303 eV
added-field ion interaction 11.883904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10081E+01 rms(broyden)= 0.10081E+01
rms(prec ) = 0.12718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
5.8012 3.8411 2.1074 1.5538 1.5538 0.9663 0.9663 0.7791 0.7791 0.5588
0.5588 0.6167 0.6167 0.4868 0.4868 0.1182 0.3758 0.3334 0.3041 0.3041
0.2516 0.2516 0.2037 0.1939 0.1847 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.53290872
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403407.28115372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36200001
PAW double counting = 61710.50795063 -60085.76126201
entropy T*S EENTRO = -0.01839784
eigenvalues EBANDS = -2506.86146826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71248454 eV
energy without entropy = -410.69408670 energy(sigma->0) = -410.70635192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12636
total energy-change (2. order) : 0.7037743E+00 (-0.3035100E-02)
number of electron 674.0000010 magnetization 30.3130335
augmentation part 200.0230181 magnetization 23.2651385
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.419054 electrons x Angstroem
Tr[quadrupol] -14402.044463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005137 eV
added-field ion interaction 14.821609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94058E+00 rms(broyden)= 0.94058E+00
rms(prec ) = 0.11839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
6.5843 5.6760 2.0210 1.5845 1.5845 1.0739 1.0739 1.0362 1.0362 0.5591
0.5591 0.6219 0.6219 0.5386 0.5386 0.1182 0.3722 0.3329 0.3329 0.2955
0.2955 0.2471 0.2471 0.2037 0.1940 0.1864 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46877877
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403391.98789770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08556113
PAW double counting = 61749.47976414 -60125.00959590
entropy T*S EENTRO = -0.03151441
eigenvalues EBANDS = -2524.82074418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00871021 eV
energy without entropy = -409.97719581 energy(sigma->0) = -409.99820541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14771
total energy-change (2. order) : 0.2827363E-01 (-0.9046000E-02)
number of electron 674.0000010 magnetization 36.4294184
augmentation part 200.0595319 magnetization 27.2780131
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.483056 electrons x Angstroem
Tr[quadrupol] -14401.278551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006826 eV
added-field ion interaction 17.085314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88225E+00 rms(broyden)= 0.88224E+00
rms(prec ) = 0.11028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
10.6381 5.7732 2.1673 1.6278 1.6278 1.1972 1.1972 1.0986 1.0986 0.5594
0.5594 0.6400 0.6400 0.5843 0.4706 0.4706 0.1182 0.3519 0.3519 0.3010
0.3010 0.2750 0.2475 0.2475 0.2037 0.1941 0.1850 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.73079524
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403379.62274419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34757660
PAW double counting = 61794.50622797 -60170.31524322
entropy T*S EENTRO = -0.01570263
eigenvalues EBANDS = -2539.41828429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98043658 eV
energy without entropy = -409.96473395 energy(sigma->0) = -409.97520237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16038
total energy-change (2. order) : 0.1758084E+00 (-0.2059273E-01)
number of electron 674.0000010 magnetization 25.9918411
augmentation part 200.0460110 magnetization 15.6942170
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.539571 electrons x Angstroem
Tr[quadrupol] -14400.601040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008517 eV
added-field ion interaction 19.084229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97852E+00 rms(broyden)= 0.97851E+00
rms(prec ) = 0.11050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
7.3907 6.1391 2.1392 1.6397 1.6397 1.1538 1.1538 1.0815 1.0815 0.5593
0.5593 0.6346 0.6346 0.6349 0.2841 0.4590 0.4590 0.1182 0.3497 0.3497
0.3011 0.3011 0.2664 0.2475 0.2475 0.2037 0.1942 0.1850 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.72801921
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403368.15471343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.99310716
PAW double counting = 61808.89777546 -60184.62003548
entropy T*S EENTRO = 0.00720276
eigenvalues EBANDS = -2553.46292174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80462815 eV
energy without entropy = -409.81183091 energy(sigma->0) = -409.80702907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16388
total energy-change (2. order) :-0.1412065E+01 (-0.3447423E-01)
number of electron 674.0000010 magnetization 15.8569822
augmentation part 200.0090710 magnetization 8.3874577
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.382460 electrons x Angstroem
Tr[quadrupol] -14404.254016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004279 eV
added-field ion interaction 27.220751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69089E+00 rms(broyden)= 0.69088E+00
rms(prec ) = 0.82953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
8.6767 2.6090 2.6090 2.2467 1.8045 1.8045 1.0446 1.0446 1.0485 1.0485
0.5594 0.5594 0.6439 0.6439 0.6549 0.5241 0.5241 0.1182 0.3596 0.3596
0.3365 0.2997 0.2997 0.2500 0.2500 0.2316 0.2037 0.1942 0.1850 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.86877851
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403414.12389304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79137244
PAW double counting = 61738.30439005 -60113.97654954
entropy T*S EENTRO = -0.02226037
eigenvalues EBANDS = -2514.86546892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21669295 eV
energy without entropy = -411.19443258 energy(sigma->0) = -411.20927283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17230
total energy-change (2. order) :-0.1262084E+01 (-0.6485800E-01)
number of electron 674.0000010 magnetization 10.2934580
augmentation part 199.9290896 magnetization 7.3487709
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.029239 electrons x Angstroem
Tr[quadrupol] -14408.000119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.034157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66588E+00 rms(broyden)= 0.66585E+00
rms(prec ) = 0.72427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
12.2831 2.9399 2.9399 2.2735 1.8812 1.8812 0.9915 0.9915 1.0428 1.0428
0.5594 0.5594 0.6641 0.6641 0.5908 0.5908 0.5448 0.4162 0.1182 0.3494
0.3494 0.3003 0.3003 0.2616 0.2462 0.2462 0.2037 0.1939 0.1843 0.1906
0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68643909
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403471.68951073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31966515
PAW double counting = 61609.88713714 -59985.42104058
entropy T*S EENTRO = -0.01176577
eigenvalues EBANDS = -2431.05663939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47877718 eV
energy without entropy = -412.46701140 energy(sigma->0) = -412.47485525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16450
total energy-change (2. order) :-0.1563320E+01 (-0.3262530E-01)
number of electron 674.0000010 magnetization 6.4485660
augmentation part 199.9466976 magnetization 5.0937701
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.064826 electrons x Angstroem
Tr[quadrupol] -14410.410195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -4.227023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51473E+00 rms(broyden)= 0.51472E+00
rms(prec ) = 0.52470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
14.7066 3.0767 3.0767 2.2107 1.9069 1.9069 0.9666 0.9666 1.0193 1.0193
0.5593 0.5593 0.6986 0.6986 0.5962 0.5614 0.5614 0.4912 0.1182 0.3511
0.3511 0.3183 0.3003 0.3003 0.2513 0.2476 0.2362 0.2037 0.1942 0.1851
0.1741 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.42516128
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403497.53401584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68002464
PAW double counting = 61533.71943305 -59909.43157695
entropy T*S EENTRO = 0.00661121
eigenvalues EBANDS = -2399.71467285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04209754 eV
energy without entropy = -414.04870875 energy(sigma->0) = -414.04430128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14620
total energy-change (2. order) :-0.6089685E+00 (-0.7862228E-02)
number of electron 674.0000010 magnetization 5.2464348
augmentation part 199.9773197 magnetization 4.2658960
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.219943 electrons x Angstroem
Tr[quadrupol] -14411.662012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001415 eV
added-field ion interaction -9.091693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37776E+00 rms(broyden)= 0.37776E+00
rms(prec ) = 0.39542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
15.3902 3.1989 3.1989 2.1494 1.9633 1.9633 1.0565 1.0565 0.9162 0.9162
0.7304 0.7304 0.7080 0.5591 0.5591 0.6007 0.6007 0.4276 0.4031 0.4031
0.1182 0.3320 0.3320 0.2993 0.2993 0.2527 0.2493 0.2412 0.2037 0.1942
0.1851 0.1732 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55919857
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403508.28633716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98774148
PAW double counting = 61525.58174340 -59901.77795794
entropy T*S EENTRO = 0.01343876
eigenvalues EBANDS = -2383.53583107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65106602 eV
energy without entropy = -414.66450478 energy(sigma->0) = -414.65554560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13073
total energy-change (2. order) :-0.2093688E+00 (-0.3290033E-02)
number of electron 674.0000010 magnetization 3.4216464
augmentation part 199.9966700 magnetization 2.6360406
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.196051 electrons x Angstroem
Tr[quadrupol] -14412.414696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001124 eV
added-field ion interaction -12.198660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33605E+00 rms(broyden)= 0.33605E+00
rms(prec ) = 0.36760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
17.3361 3.1922 3.1922 2.1597 2.1597 1.7482 1.3057 1.3057 0.8794 0.8794
0.8674 0.8674 0.5593 0.5593 0.6853 0.6453 0.6453 0.5141 0.5141 0.1182
0.3627 0.3627 0.3375 0.3001 0.3001 0.2919 0.2495 0.2495 0.2354 0.2037
0.1942 0.1850 0.1733 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45252321
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403513.66751778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74797991
PAW double counting = 61562.61166094 -59939.38359511
entropy T*S EENTRO = 0.00705256
eigenvalues EBANDS = -2374.43547651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86043485 eV
energy without entropy = -414.86748741 energy(sigma->0) = -414.86278570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12516
total energy-change (2. order) :-0.4094741E-01 (-0.2595547E-02)
number of electron 674.0000010 magnetization 1.9749197
augmentation part 200.0312553 magnetization 1.5672989
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.239145 electrons x Angstroem
Tr[quadrupol] -14413.113264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001673 eV
added-field ion interaction -17.734097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29621E+00 rms(broyden)= 0.29621E+00
rms(prec ) = 0.34404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
18.9807 3.1044 3.1044 2.2703 2.2703 1.5324 1.4144 1.4144 0.8884 0.8884
0.9359 0.9359 0.5593 0.5593 0.6489 0.6489 0.6384 0.5378 0.5378 0.1182
0.3918 0.3554 0.3554 0.3214 0.3033 0.3033 0.2743 0.2501 0.2501 0.2375
0.2037 0.1942 0.1850 0.1733 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.91653689
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403518.45298271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56976335
PAW double counting = 61595.61534919 -59973.13609207
entropy T*S EENTRO = 0.00185807
eigenvalues EBANDS = -2363.22275290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90138226 eV
energy without entropy = -414.90324032 energy(sigma->0) = -414.90200161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11654
total energy-change (2. order) :-0.1024250E+00 (-0.1555675E-02)
number of electron 674.0000010 magnetization 0.7148925
augmentation part 200.0603182 magnetization 0.6127586
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.291316 electrons x Angstroem
Tr[quadrupol] -14413.415356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction -21.602909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24107E+00 rms(broyden)= 0.24107E+00
rms(prec ) = 0.27070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
20.9443 3.0259 3.0259 2.3572 2.3572 1.5823 1.5823 1.4450 0.8960 0.8960
1.0185 1.0185 0.5593 0.5593 0.6721 0.6721 0.6246 0.6246 0.5816 0.4887
0.1182 0.3670 0.3670 0.3278 0.3023 0.3023 0.2933 0.2511 0.2488 0.2376
0.2037 0.1942 0.1849 0.1863 0.1731 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.04691587
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403517.12390417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32875267
PAW double counting = 61603.38969608 -59981.29283164
entropy T*S EENTRO = 0.00032850
eigenvalues EBANDS = -2360.15970252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00380728 eV
energy without entropy = -415.00413578 energy(sigma->0) = -415.00391678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.3368318E+00 (-0.1690729E-02)
number of electron 674.0000010 magnetization 0.5139208
augmentation part 200.1000047 magnetization 0.6697188
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.319608 electrons x Angstroem
Tr[quadrupol] -14413.357898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002988 eV
added-field ion interaction -24.654553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18957E+00 rms(broyden)= 0.18957E+00
rms(prec ) = 0.20538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
21.7932 2.9882 2.9882 2.3783 2.3783 1.6695 1.6695 1.5362 0.8964 0.8964
1.0275 1.0275 0.5593 0.5593 0.6852 0.6852 0.6432 0.6432 0.5926 0.4723
0.1182 0.3689 0.3689 0.3221 0.3221 0.2992 0.2992 0.2976 0.2504 0.2485
0.2361 0.2037 0.1942 0.1850 0.1736 0.1685 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.99476564
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403506.50995672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82315114
PAW double counting = 61611.97930198 -59990.21796801
entropy T*S EENTRO = 0.00066612
eigenvalues EBANDS = -2367.21753719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34063912 eV
energy without entropy = -415.34130524 energy(sigma->0) = -415.34086116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.3214387E+00 (-0.6106006E-03)
number of electron 674.0000010 magnetization 0.9523489
augmentation part 200.1122455 magnetization 1.1426915
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.313299 electrons x Angstroem
Tr[quadrupol] -14413.115451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002872 eV
added-field ion interaction -24.167846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15520E+00 rms(broyden)= 0.15520E+00
rms(prec ) = 0.16850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
22.2593 2.9516 2.9516 2.4334 2.4334 1.6948 1.6948 1.6883 1.0573 1.0573
0.8965 0.8965 0.7203 0.7203 0.5593 0.5593 0.6515 0.6515 0.5905 0.5132
0.5132 0.1182 0.3695 0.3695 0.3353 0.3018 0.3018 0.3091 0.2605 0.2490
0.2490 0.2357 0.2037 0.1942 0.1850 0.1733 0.1691 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.48158942
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403495.98872139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41814221
PAW double counting = 61619.25567787 -59997.58203353
entropy T*S EENTRO = 0.00036309
eigenvalues EBANDS = -2378.05403339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66207779 eV
energy without entropy = -415.66244089 energy(sigma->0) = -415.66219883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.2044629E+00 (-0.4325469E-03)
number of electron 674.0000010 magnetization 1.4389779
augmentation part 200.1158349 magnetization 1.5186760
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.283684 electrons x Angstroem
Tr[quadrupol] -14412.697087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction -21.883349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12250E+00 rms(broyden)= 0.12250E+00
rms(prec ) = 0.13184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
22.4155 2.9375 2.9375 2.4117 2.4117 1.8396 1.6819 1.6819 1.1153 1.1153
0.8973 0.8973 0.7469 0.7469 0.5593 0.5593 0.6526 0.6526 0.5472 0.5472
0.5440 0.4246 0.1182 0.3620 0.3620 0.3218 0.3028 0.3028 0.2880 0.2521
0.2480 0.2455 0.2333 0.2037 0.1942 0.1850 0.1732 0.1690 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.76660349
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403483.66144623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14596952
PAW double counting = 61629.26005057 -60007.62286904
entropy T*S EENTRO = -0.00073637
eigenvalues EBANDS = -2392.56105053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86654067 eV
energy without entropy = -415.86580430 energy(sigma->0) = -415.86629521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.1591627E+00 (-0.4311372E-03)
number of electron 674.0000010 magnetization 1.7560112
augmentation part 200.1219630 magnetization 1.7012708
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.252228 electrons x Angstroem
Tr[quadrupol] -14412.220716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001861 eV
added-field ion interaction -18.704322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94898E-01 rms(broyden)= 0.94897E-01
rms(prec ) = 0.99584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
22.4279 2.9272 2.9272 2.3639 2.3639 1.9655 1.6811 1.6811 1.1684 1.1684
0.8982 0.8982 0.7215 0.7215 0.7022 0.7022 0.5593 0.5593 0.5969 0.5969
0.5053 0.5053 0.1182 0.3633 0.3633 0.3178 0.3048 0.3048 0.2880 0.2880
0.2507 0.2461 0.2461 0.2345 0.2037 0.1942 0.1850 0.1732 0.1690 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.94612418
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403469.40693216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91923826
PAW double counting = 61634.49330476 -60012.85965474
entropy T*S EENTRO = -0.00144609
eigenvalues EBANDS = -2409.92327554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02570341 eV
energy without entropy = -416.02425732 energy(sigma->0) = -416.02522138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.9384340E-01 (-0.2423933E-03)
number of electron 674.0000010 magnetization 2.1027397
augmentation part 200.1304232 magnetization 1.9464319
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.218818 electrons x Angstroem
Tr[quadrupol] -14411.728309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -16.226754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84467E-01 rms(broyden)= 0.84466E-01
rms(prec ) = 0.88122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
22.3433 2.8860 2.8860 2.4346 2.4346 2.0647 1.7462 1.7462 1.2682 1.2682
0.8965 0.8965 0.9253 0.9253 0.5593 0.5593 0.6782 0.6782 0.6488 0.6488
0.5624 0.4868 0.4868 0.1182 0.3714 0.3714 0.3317 0.3168 0.3018 0.3018
0.2776 0.2495 0.2495 0.2401 0.2330 0.2037 0.1942 0.1850 0.1732 0.1690
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42415279
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403456.17371878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77775912
PAW double counting = 61634.52001731 -60012.85960084
entropy T*S EENTRO = -0.00133845
eigenvalues EBANDS = -2425.61375587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11954681 eV
energy without entropy = -416.11820836 energy(sigma->0) = -416.11910066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) :-0.8773976E-01 (-0.8561788E-03)
number of electron 674.0000010 magnetization 2.3317679
augmentation part 200.1538225 magnetization 2.0398475
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.146865 electrons x Angstroem
Tr[quadrupol] -14410.530599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -10.452781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77648E-01 rms(broyden)= 0.77646E-01
rms(prec ) = 0.86631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
22.2153 2.8575 2.8575 2.9628 2.9628 2.0832 1.6831 1.6831 1.3505 1.3505
0.8956 0.8956 1.0202 1.0202 0.5593 0.5593 0.6995 0.6995 0.6571 0.6571
0.6475 0.5217 0.5217 0.1182 0.3766 0.3676 0.3676 0.3259 0.3022 0.3022
0.2966 0.2737 0.2493 0.2493 0.2386 0.2330 0.2037 0.1942 0.1850 0.1732
0.1690 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.19889512
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403424.30725494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58109403
PAW double counting = 61640.21551622 -60018.56147761
entropy T*S EENTRO = -0.00043920
eigenvalues EBANDS = -2463.14055809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20728656 eV
energy without entropy = -416.20684737 energy(sigma->0) = -416.20714017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12789
total energy-change (2. order) : 0.9542418E-02 (-0.9570645E-03)
number of electron 674.0000010 magnetization 2.3190000
augmentation part 200.1789113 magnetization 1.9359614
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.053711 electrons x Angstroem
Tr[quadrupol] -14409.119698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -3.181742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87316E-01 rms(broyden)= 0.87314E-01
rms(prec ) = 0.10018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
22.2118 3.3520 3.3520 2.8552 2.8552 2.0168 1.6107 1.6107 1.5360 1.5360
0.8957 0.8957 1.0077 1.0077 0.7481 0.7481 0.5593 0.5593 0.6653 0.6653
0.6161 0.5715 0.5715 0.4935 0.1182 0.3658 0.3658 0.3281 0.3281 0.3023
0.3023 0.2970 0.2689 0.2492 0.2492 0.2384 0.2328 0.2037 0.1942 0.1850
0.1732 0.1690 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47048072
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403386.90044416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48385700
PAW double counting = 61654.67401273 -60033.06271589
entropy T*S EENTRO = 0.00070769
eigenvalues EBANDS = -2507.67058017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19774415 eV
energy without entropy = -416.19845184 energy(sigma->0) = -416.19798004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) : 0.7865609E-02 (-0.5072144E-03)
number of electron 674.0000010 magnetization 1.7020130
augmentation part 200.1938706 magnetization 1.3005049
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.016022 electrons x Angstroem
Tr[quadrupol] -14408.187634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.710106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75077E-01 rms(broyden)= 0.75075E-01
rms(prec ) = 0.77203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
22.5069 3.7092 3.7092 2.8644 2.8644 2.0299 2.0299 1.6204 1.6204 1.5587
0.8962 0.8962 1.0401 1.0401 0.8337 0.8337 0.5593 0.5593 0.6680 0.6680
0.6489 0.6489 0.5324 0.5324 0.1182 0.3920 0.3669 0.3669 0.3274 0.3023
0.3023 0.3012 0.2871 0.2037 0.2581 0.2492 0.2492 0.2384 0.2325 0.1942
0.1850 0.1732 0.1690 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36240567
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403362.87548661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43360244
PAW double counting = 61666.53873953 -60044.96342863
entropy T*S EENTRO = 0.00132716
eigenvalues EBANDS = -2535.49397602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18987854 eV
energy without entropy = -416.19120570 energy(sigma->0) = -416.19032092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.1538908E+00 (-0.7760830E-03)
number of electron 674.0000010 magnetization 0.6298895
augmentation part 200.2098788 magnetization 0.3286906
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.070936 electrons x Angstroem
Tr[quadrupol] -14407.299121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 2.297302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54890E-01 rms(broyden)= 0.54887E-01
rms(prec ) = 0.58490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
22.9547 2.9604 2.9604 3.2846 2.4137 2.4137 2.1992 1.5310 1.5310 0.8129
0.8129 0.8611 0.8142 0.8142 0.7254 0.7254 0.5781 0.5781 0.5233 0.5233
0.4956 0.4097 0.1229 0.3757 0.3558 0.3238 0.3238 0.2944 0.1693 0.1693
0.1668 0.1732 0.1961 0.2033 0.2755 0.2523 0.2355 0.2481 0.2415 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94946246
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403340.10094616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21760013
PAW double counting = 61676.79865727 -60055.29258332
entropy T*S EENTRO = 0.00014682
eigenvalues EBANDS = -2559.72304446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34376933 eV
energy without entropy = -416.34391616 energy(sigma->0) = -416.34381828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.8621149E-01 (-0.6523403E-03)
number of electron 674.0000010 magnetization 0.6305111
augmentation part 200.2066872 magnetization 0.5623380
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.028800 electrons x Angstroem
Tr[quadrupol] -14407.606241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.846773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27000E-01 rms(broyden)= 0.26998E-01
rms(prec ) = 0.30087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
22.9859 4.3437 2.9598 2.9598 2.3356 2.2402 2.2402 1.5844 1.5844 1.2496
0.8131 0.8131 0.8326 0.8326 0.7467 0.7467 0.5758 0.5758 0.5192 0.5192
0.5388 0.4266 0.1256 0.3880 0.3717 0.3249 0.3249 0.3187 0.2932 0.1668
0.1668 0.1670 0.1731 0.1961 0.2033 0.2747 0.2509 0.2356 0.2394 0.2459
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49905586
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403346.69460510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14594011
PAW double counting = 61669.72050772 -60048.21004774
entropy T*S EENTRO = -0.00126615
eigenvalues EBANDS = -2551.69650343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42998082 eV
energy without entropy = -416.42871467 energy(sigma->0) = -416.42955877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.6230802E-01 (-0.5859906E-03)
number of electron 674.0000010 magnetization 0.6078161
augmentation part 200.2018705 magnetization 0.5325416
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.054120 electrons x Angstroem
Tr[quadrupol] -14406.944628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.591247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28414E-01 rms(broyden)= 0.28413E-01
rms(prec ) = 0.33365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
23.0223 5.4627 2.9395 2.9395 2.6443 1.8331 1.8331 1.7670 1.5861 1.5861
0.8169 0.8169 0.8279 0.8279 0.8468 0.7751 0.6180 0.6180 0.5199 0.5199
0.5564 0.5564 0.4148 0.4039 0.3560 0.3239 0.3239 0.1403 0.3068 0.2955
0.1618 0.1618 0.1669 0.1731 0.1962 0.2034 0.2734 0.2513 0.2459 0.2424
0.2394 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24346880
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403333.80542433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07503137
PAW double counting = 61675.67667777 -60054.12757980
entropy T*S EENTRO = -0.00107542
eigenvalues EBANDS = -2565.36032516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49228884 eV
energy without entropy = -416.49121342 energy(sigma->0) = -416.49193037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.3509148E-01 (-0.2809173E-03)
number of electron 674.0000010 magnetization 0.4003191
augmentation part 200.1997585 magnetization 0.3067839
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071400 electrons x Angstroem
Tr[quadrupol] -14406.423458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 2.099301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24009E-01 rms(broyden)= 0.24008E-01
rms(prec ) = 0.25941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
23.1502 6.4028 2.9514 2.9514 2.7560 1.9230 1.8661 1.8661 1.6040 1.6040
1.1059 0.8223 0.8223 0.8352 0.8352 0.6623 0.6623 0.5258 0.5258 0.5785
0.5739 0.5739 0.4454 0.4454 0.1248 0.3718 0.3577 0.3247 0.3247 0.3047
0.2950 0.1667 0.1667 0.1675 0.1729 0.1960 0.2034 0.2734 0.2514 0.2460
0.2426 0.2381 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75145949
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403324.61572719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03090755
PAW double counting = 61676.41310309 -60054.84288700
entropy T*S EENTRO = -0.00113970
eigenvalues EBANDS = -2575.07003449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52738032 eV
energy without entropy = -416.52624062 energy(sigma->0) = -416.52700042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.3352504E-01 (-0.1667117E-03)
number of electron 674.0000010 magnetization 0.1239596
augmentation part 200.1993084 magnetization 0.0573635
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.076967 electrons x Angstroem
Tr[quadrupol] -14406.108079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.262991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15530E-01 rms(broyden)= 0.15530E-01
rms(prec ) = 0.16374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
23.3800 7.8405 2.9960 2.9960 2.8317 2.1143 2.1143 1.9337 1.5521 1.5521
1.0423 0.7792 0.7792 0.8526 0.8526 0.8016 0.8016 0.5298 0.5298 0.5693
0.5693 0.5975 0.5689 0.4241 0.1215 0.3918 0.3551 0.3288 0.3288 0.1666
0.1666 0.1680 0.1726 0.1959 0.2034 0.3091 0.3091 0.2917 0.2721 0.2515
0.2463 0.2424 0.2383 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91512468
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403319.18057677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98981343
PAW double counting = 61675.61282526 -60054.04543297
entropy T*S EENTRO = -0.00127932
eigenvalues EBANDS = -2580.65831760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56090537 eV
energy without entropy = -416.55962605 energy(sigma->0) = -416.56047893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.4638424E-01 (-0.1408399E-03)
number of electron 674.0000010 magnetization -0.0499924
augmentation part 200.1978691 magnetization -0.0616812
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071882 electrons x Angstroem
Tr[quadrupol] -14405.945031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.113466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10689E-01 rms(broyden)= 0.10688E-01
rms(prec ) = 0.11650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
16.6283 7.8270 2.4608 2.4608 2.2475 1.8890 1.6727 1.6727 1.5644 1.5644
0.7389 0.7389 0.8499 0.8499 0.7526 0.5608 0.5608 0.5335 0.5335 0.5311
0.4831 0.1285 0.3897 0.3897 0.1609 0.1609 0.1732 0.1675 0.1949 0.3133
0.3133 0.3229 0.3125 0.2834 0.2705 0.2350 0.2380 0.2427 0.2427 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76562254
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403316.68039527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94123414
PAW double counting = 61675.29835767 -60053.74366238
entropy T*S EENTRO = -0.00138320
eigenvalues EBANDS = -2582.99400102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60728961 eV
energy without entropy = -416.60590641 energy(sigma->0) = -416.60682854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.4758259E-01 (-0.6603051E-04)
number of electron 674.0000010 magnetization -0.0570493
augmentation part 200.1949571 magnetization -0.0330678
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.062393 electrons x Angstroem
Tr[quadrupol] -14405.938259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 1.834487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10544E-01 rms(broyden)= 0.10543E-01
rms(prec ) = 0.11052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
17.4310 8.1744 2.5072 2.5072 2.5650 2.0124 1.7106 1.7106 1.6534 1.6534
0.7254 0.7254 0.9278 0.8540 0.8540 0.6749 0.5705 0.5705 0.5238 0.5238
0.5280 0.3925 0.3925 0.1504 0.1504 0.3446 0.3177 0.3177 0.3156 0.1635
0.1679 0.1733 0.1948 0.2971 0.2715 0.2562 0.2331 0.2374 0.2476 0.2425
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48668062
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403317.02950683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89295712
PAW double counting = 61675.65512746 -60054.11657729
entropy T*S EENTRO = -0.00145428
eigenvalues EBANDS = -2582.34903692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65487220 eV
energy without entropy = -416.65341792 energy(sigma->0) = -416.65438744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.4123810E-01 (-0.4549842E-04)
number of electron 674.0000010 magnetization -0.0185557
augmentation part 200.1955090 magnetization 0.0107406
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.055991 electrons x Angstroem
Tr[quadrupol] -14405.913345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 1.813318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86418E-02 rms(broyden)= 0.86414E-02
rms(prec ) = 0.93914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
17.7949 8.3470 2.5643 2.5643 2.6924 2.0279 1.7423 1.7423 1.6561 1.6561
1.1004 0.7250 0.7250 0.8014 0.8014 0.7274 0.5779 0.5779 0.5065 0.5065
0.5055 0.5055 0.3945 0.3945 0.1535 0.1535 0.3186 0.3186 0.3298 0.3159
0.1637 0.1682 0.1732 0.1948 0.2932 0.2715 0.2307 0.2529 0.2467 0.2361
0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46553307
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403316.99775511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85627016
PAW double counting = 61676.44159250 -60054.91344211
entropy T*S EENTRO = -0.00138805
eigenvalues EBANDS = -2582.35385869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69611030 eV
energy without entropy = -416.69472225 energy(sigma->0) = -416.69564762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.1997353E-01 (-0.1566490E-04)
number of electron 674.0000010 magnetization 0.0058743
augmentation part 200.1960866 magnetization 0.0226625
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.052138 electrons x Angstroem
Tr[quadrupol] -14405.899130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.688518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69737E-02 rms(broyden)= 0.69735E-02
rms(prec ) = 0.78679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
17.7521 8.6283 2.5660 2.5660 2.7424 2.0653 1.7120 1.7120 1.6694 1.6694
1.2258 0.7218 0.7218 0.8771 0.8771 0.7815 0.6032 0.6032 0.5556 0.5556
0.5102 0.5102 0.4133 0.1532 0.1532 0.3704 0.3704 0.1637 0.1682 0.1732
0.1949 0.3196 0.3196 0.3227 0.3021 0.2945 0.2715 0.2309 0.2371 0.2472
0.2472 0.2423 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34074542
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403317.11909197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83825775
PAW double counting = 61675.93571029 -60054.40863879
entropy T*S EENTRO = -0.00140515
eigenvalues EBANDS = -2582.10859931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71608383 eV
energy without entropy = -416.71467868 energy(sigma->0) = -416.71561545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9121
total energy-change (2. order) :-0.1030359E-01 (-0.8209592E-05)
number of electron 674.0000010 magnetization -0.0032406
augmentation part 200.1956320 magnetization 0.0003597
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.048422 electrons x Angstroem
Tr[quadrupol] -14405.896850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 1.568179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31231E-02 rms(broyden)= 0.31225E-02
rms(prec ) = 0.34620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
17.7471 8.9779 2.5649 2.5649 2.8916 2.2869 1.6535 1.6535 1.6866 1.6866
1.4095 0.7232 0.7232 0.9886 0.8664 0.8664 0.6660 0.5802 0.5802 0.5540
0.5540 0.5086 0.5086 0.3876 0.3876 0.1496 0.1496 0.1638 0.1681 0.1734
0.3515 0.1948 0.3183 0.3183 0.3154 0.3069 0.2856 0.2718 0.2303 0.2360
0.2465 0.2465 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22041811
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403317.55276344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82978781
PAW double counting = 61674.76472634 -60053.23373776
entropy T*S EENTRO = -0.00147898
eigenvalues EBANDS = -2581.56027742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72638742 eV
energy without entropy = -416.72490844 energy(sigma->0) = -416.72589442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8464
total energy-change (2. order) :-0.3948212E-02 (-0.4814665E-05)
number of electron 674.0000010 magnetization -0.0142060
augmentation part 200.1947316 magnetization -0.0127457
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043106 electrons x Angstroem
Tr[quadrupol] -14405.926560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.396001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32405E-02 rms(broyden)= 0.32400E-02
rms(prec ) = 0.40682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
12.9276 7.6683 3.0642 2.4757 2.4757 2.2150 1.7034 1.7034 1.4199 1.4199
1.0854 0.8947 0.7407 0.7407 0.5966 0.5966 0.7229 0.5613 0.5149 0.5149
0.4146 0.1501 0.1501 0.3729 0.3397 0.3397 0.1650 0.1685 0.1733 0.3375
0.3164 0.2175 0.2928 0.2815 0.2698 0.2565 0.2336 0.2423 0.2423 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04825391
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403318.60015633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82902259
PAW double counting = 61673.80971969 -60052.27492428
entropy T*S EENTRO = -0.00151122
eigenvalues EBANDS = -2580.34767792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73033563 eV
energy without entropy = -416.72882441 energy(sigma->0) = -416.72983189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7924
total energy-change (2. order) :-0.2404825E-02 (-0.3607997E-05)
number of electron 674.0000010 magnetization -0.0104039
augmentation part 200.1942616 magnetization -0.0075800
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.038492 electrons x Angstroem
Tr[quadrupol] -14406.017987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.395052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31407E-02 rms(broyden)= 0.31404E-02
rms(prec ) = 0.40886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
12.9319 8.5646 3.2066 2.5190 2.5190 2.2899 1.7275 1.7275 1.3933 1.3933
1.0081 0.8372 0.8372 0.8902 0.7738 0.6012 0.6012 0.6059 0.5540 0.4752
0.4752 0.1507 0.1507 0.3555 0.3555 0.3728 0.3728 0.1650 0.1684 0.1734
0.3209 0.2166 0.3070 0.2945 0.2696 0.2734 0.2574 0.2334 0.2424 0.2424
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04731570
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403319.70511925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82997888
PAW double counting = 61673.15757767 -60051.62000832
entropy T*S EENTRO = -0.00152177
eigenvalues EBANDS = -2580.24790129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73274045 eV
energy without entropy = -416.73121869 energy(sigma->0) = -416.73223320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7348
total energy-change (2. order) :-0.1049836E-02 (-0.2161415E-05)
number of electron 674.0000010 magnetization 0.0023395
augmentation part 200.1940827 magnetization 0.0046577
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.035312 electrons x Angstroem
Tr[quadrupol] -14406.061682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.723972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28222E-02 rms(broyden)= 0.28220E-02
rms(prec ) = 0.37570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
13.0365 8.7331 3.4530 2.5058 2.5058 2.3072 1.7688 1.7688 1.3520 1.3520
1.1632 1.1632 0.8752 0.7739 0.7739 0.5943 0.5943 0.6440 0.5627 0.4956
0.4956 0.3717 0.3717 0.3826 0.3826 0.1495 0.1495 0.1641 0.1683 0.1732
0.3212 0.2191 0.2191 0.3088 0.2958 0.2677 0.2677 0.2743 0.2554 0.2335
0.2452 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37624329
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403320.29733750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83098371
PAW double counting = 61673.01164751 -60051.47300724
entropy T*S EENTRO = -0.00150843
eigenvalues EBANDS = -2579.98774955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73379029 eV
energy without entropy = -416.73228186 energy(sigma->0) = -416.73328748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7260
total energy-change (2. order) :-0.7832321E-03 (-0.2089976E-05)
number of electron 674.0000010 magnetization 0.0222811
augmentation part 200.1943924 magnetization 0.0218940
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.032650 electrons x Angstroem
Tr[quadrupol] -14406.079061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 2.518610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22107E-02 rms(broyden)= 0.22104E-02
rms(prec ) = 0.30713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
13.0415 9.2144 3.6906 2.4843 2.4843 2.2953 1.7654 1.7654 1.6086 1.2959
1.2438 1.2438 0.8730 0.7750 0.7750 0.5923 0.5923 0.7317 0.5695 0.5612
0.5091 0.5091 0.3993 0.1481 0.1481 0.3696 0.3452 0.3452 0.1635 0.1673
0.1732 0.1884 0.3203 0.3130 0.2185 0.2964 0.2739 0.2703 0.2342 0.2531
0.2531 0.2487 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17088639
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403320.83862083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83132537
PAW double counting = 61673.06992224 -60051.53271318
entropy T*S EENTRO = -0.00150979
eigenvalues EBANDS = -2579.24080165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73457352 eV
energy without entropy = -416.73306373 energy(sigma->0) = -416.73407026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6793
total energy-change (2. order) :-0.2513614E-03 (-0.1079169E-05)
number of electron 674.0000010 magnetization 0.0158599
augmentation part 200.1942728 magnetization 0.0112277
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.031312 electrons x Angstroem
Tr[quadrupol] -14406.087440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.228548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14000E-02 rms(broyden)= 0.13996E-02
rms(prec ) = 0.15134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
13.0586 9.2766 3.9667 2.4850 2.4850 2.2811 1.7915 1.7915 1.6737 1.3557
1.1600 1.1600 1.1076 0.8656 0.7912 0.7912 0.5914 0.5914 0.6118 0.5703
0.4827 0.4827 0.4003 0.4003 0.3801 0.3801 0.1468 0.1468 0.1605 0.1663
0.1770 0.1736 0.3292 0.2132 0.3148 0.3113 0.2961 0.2739 0.2704 0.2343
0.2498 0.2498 0.2397 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88082627
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403321.34038679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83257000
PAW double counting = 61673.17834632 -60051.64131093
entropy T*S EENTRO = -0.00150672
eigenvalues EBANDS = -2578.45030096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73482488 eV
energy without entropy = -416.73331816 energy(sigma->0) = -416.73432264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6012
total energy-change (2. order) :-0.8326128E-04 (-0.4523547E-06)
number of electron 674.0000010 magnetization -0.0124584
augmentation part 200.1940978 magnetization -0.0156758
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.029676 electrons x Angstroem
Tr[quadrupol] -14406.102679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.935052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10034E-02 rms(broyden)= 0.10029E-02
rms(prec ) = 0.11678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
10.0874 6.6933 4.1323 1.9607 1.9607 1.9262 1.9262 1.4692 1.4692 1.1435
1.1435 1.0413 0.7623 0.7623 0.8330 0.6257 0.6257 0.4943 0.4943 0.5749
0.0961 0.4387 0.4013 0.3774 0.1654 0.1700 0.1760 0.1735 0.3318 0.3318
0.2149 0.2994 0.2994 0.2976 0.2801 0.2704 0.2336 0.2512 0.2484 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58733359
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403321.94739626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83372668
PAW double counting = 61673.22773443 -60051.69219706
entropy T*S EENTRO = -0.00151028
eigenvalues EBANDS = -2577.54953716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73490815 eV
energy without entropy = -416.73339786 energy(sigma->0) = -416.73440472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6298
total energy-change (2. order) :-0.1560673E-04 (-0.4097310E-06)
number of electron 674.0000010 magnetization 0.0042029
augmentation part 200.1942744 magnetization 0.0066800
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.028353 electrons x Angstroem
Tr[quadrupol] -14406.114934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.764188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82523E-03 rms(broyden)= 0.82461E-03
rms(prec ) = 0.86426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
9.9537 6.9379 4.2122 2.0229 2.0229 2.0077 2.0077 1.4563 1.4563 1.2068
1.2068 1.0402 0.7743 0.7743 0.8291 0.5596 0.5596 0.6167 0.6167 0.5547
0.5175 0.0984 0.4283 0.3989 0.1654 0.1699 0.1762 0.1732 0.2116 0.3440
0.3322 0.3322 0.3067 0.3067 0.2964 0.2339 0.2410 0.2524 0.2483 0.2701
0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41647130
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403322.31147460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83383820
PAW double counting = 61672.98160901 -60051.44718070
entropy T*S EENTRO = -0.00151079
eigenvalues EBANDS = -2577.01361409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73492375 eV
energy without entropy = -416.73341297 energy(sigma->0) = -416.73442016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6058
total energy-change (2. order) :-0.2510324E-04 (-0.2278204E-06)
number of electron 674.0000010 magnetization -0.0003207
augmentation part 200.1941721 magnetization -0.0011219
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.027826 electrons x Angstroem
Tr[quadrupol] -14406.118336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.648368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42588E-03 rms(broyden)= 0.42473E-03
rms(prec ) = 0.48322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
10.2186 6.8700 4.4272 1.9980 1.9980 2.1417 2.1417 1.4519 1.4519 1.4459
1.0843 1.0350 0.9165 0.7499 0.7499 0.7727 0.6606 0.6606 0.5548 0.5548
0.5769 0.1018 0.4239 0.4013 0.1654 0.1694 0.1729 0.1767 0.3487 0.3545
0.2114 0.3265 0.3068 0.3068 0.2963 0.2337 0.2549 0.2549 0.2412 0.2486
0.2792 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30065302
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403322.54892567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83450633
PAW double counting = 61673.11422154 -60051.57964088
entropy T*S EENTRO = -0.00151363
eigenvalues EBANDS = -2576.66118749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73494886 eV
energy without entropy = -416.73343522 energy(sigma->0) = -416.73444431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3755
total energy-change (2. order) :-0.6850663E-04 (-0.1490696E-06)
number of electron 674.0000010 magnetization 0.0001071
augmentation part 200.1941717 magnetization 0.0003824
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.027222 electrons x Angstroem
Tr[quadrupol] -14406.123261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.531366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30419E-03 rms(broyden)= 0.30261E-03
rms(prec ) = 0.34933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
10.2228 6.9231 4.5875 1.9954 1.9954 2.2710 1.9802 1.6610 1.4592 1.4592
1.0312 1.0312 1.0536 0.7909 0.7909 0.8361 0.6374 0.6374 0.5374 0.5374
0.5720 0.5057 0.1025 0.4039 0.3815 0.3339 0.3339 0.1654 0.1756 0.1705
0.1722 0.2103 0.2103 0.3209 0.3152 0.3071 0.2355 0.2413 0.2488 0.2566
0.2950 0.2769 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18365194
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403322.78771375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83485274
PAW double counting = 61673.08885512 -60051.55461341
entropy T*S EENTRO = -0.00150992
eigenvalues EBANDS = -2576.30547801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73501736 eV
energy without entropy = -416.73350744 energy(sigma->0) = -416.73451405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3238
total energy-change (2. order) :-0.4207509E-04 (-0.7025477E-07)
number of electron 674.0000010 magnetization -0.0015348
augmentation part 200.1941386 magnetization -0.0015047
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.026826 electrons x Angstroem
Tr[quadrupol] -14406.128102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.509078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24569E-03 rms(broyden)= 0.24373E-03
rms(prec ) = 0.31748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
10.2199 6.9801 4.6490 2.3502 2.3502 2.0130 2.0130 1.6058 1.5008 1.5008
0.9956 0.9956 1.0070 1.0070 0.7805 0.7805 0.6911 0.6911 0.5343 0.5343
0.6417 0.5757 0.1025 0.4017 0.4017 0.4004 0.3532 0.3532 0.1653 0.1689
0.1719 0.1770 0.1870 0.2176 0.3214 0.3121 0.3064 0.3012 0.2773 0.2715
0.2354 0.2523 0.2483 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16136457
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403322.92794230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83508994
PAW double counting = 61673.06106201 -60051.52674366
entropy T*S EENTRO = -0.00151290
eigenvalues EBANDS = -2576.14331503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73505944 eV
energy without entropy = -416.73354654 energy(sigma->0) = -416.73455514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.4313204E-04 (-0.1026240E-06)
number of electron 674.0000010 magnetization 0.0010460
augmentation part 200.1941134 magnetization 0.0013971
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.026396 electrons x Angstroem
Tr[quadrupol] -14406.135221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.484907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19852E-03 rms(broyden)= 0.19609E-03
rms(prec ) = 0.25021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
10.3918 5.9336 2.9230 2.9230 2.1280 2.1280 1.4897 1.2415 1.2415 1.2239
1.2239 0.9098 0.8363 0.6435 0.6435 0.7169 0.6288 0.6389 0.0906 0.4718
0.4718 0.5201 0.4035 0.1665 0.1654 0.1807 0.1846 0.1886 0.3763 0.3620
0.3515 0.3143 0.3017 0.3017 0.2821 0.2724 0.2363 0.2531 0.2492 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13719407
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403323.11875564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83536341
PAW double counting = 61673.05673438 -60051.52282126
entropy T*S EENTRO = -0.00151278
eigenvalues EBANDS = -2575.92824267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73510257 eV
energy without entropy = -416.73358979 energy(sigma->0) = -416.73459831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3367
total energy-change (2. order) :-0.2698662E-04 (-0.6170674E-07)
number of electron 674.0000010 magnetization -0.0004204
augmentation part 200.1941164 magnetization -0.0006649
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.027416 electrons x Angstroem
Tr[quadrupol] -14406.085465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.478892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96181E-03 rms(broyden)= 0.96127E-03
rms(prec ) = 0.14025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
10.3976 5.9640 2.9898 2.9898 2.2034 2.1209 1.4719 1.2125 1.2125 1.2517
1.2517 0.9139 0.6500 0.6500 0.7954 0.7954 0.6955 0.6286 0.6286 0.0300
0.5168 0.4224 0.4224 0.4102 0.3786 0.3482 0.3482 0.1674 0.1654 0.1833
0.1833 0.1815 0.3195 0.3026 0.3026 0.2786 0.2722 0.2363 0.2519 0.2495
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13117756
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403323.22518150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83555305
PAW double counting = 61673.05867065 -60051.52476576
entropy T*S EENTRO = -0.00151163
eigenvalues EBANDS = -2574.81600985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73512956 eV
energy without entropy = -416.73361792 energy(sigma->0) = -416.73462568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2601
total energy-change (2. order) :-0.6918286E-05 (-0.1548031E-07)
number of electron 674.0000010 magnetization -0.0004204
augmentation part 200.1941164 magnetization -0.0006649
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.027759 electrons x Angstroem
Tr[quadrupol] -14406.061399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.012054 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64023072
Ewald energy TEWEN = 353448.85630461
-Hartree energ DENC = -403323.23905511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83554743
PAW double counting = 61673.04799206 -60051.51404728
entropy T*S EENTRO = -0.00151065
eigenvalues EBANDS = -2574.31123156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73513647 eV
energy without entropy = -416.73362583 energy(sigma->0) = -416.73463292
--------------------------------------------------------------------------------------------------------
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 -73.9270 2 -73.9190 3 -73.9197 4 -73.9289 5 -73.9275
6 -73.9296 7 -73.9238 8 -73.9331 9 -73.9366 10 -73.9172
11 -73.9286 12 -73.9160 13 -73.9326 14 -73.9255 15 -73.9310
16 -73.9211 17 -74.4401 18 -74.4533 19 -74.4385 20 -74.4409
21 -74.4386 22 -74.4530 23 -74.4372 24 -74.4582 25 -74.4440
26 -74.4411 27 -74.4438 28 -74.4400 29 -74.4517 30 -74.4472
31 -74.4484 32 -74.4517 33 -74.4688 34 -74.4409 35 -74.4663
36 -74.4467 37 -74.4386 38 -74.4300 39 -74.4425 40 -74.4420
41 -74.4452 42 -74.4423 43 -74.4467 44 -74.4413 45 -74.4282
46 -74.4430 47 -74.4670 48 -74.4330 49 -73.9404 50 -73.9109
51 -73.9566 52 -73.9238 53 -73.9880 54 -73.8973 55 -73.9359
56 -73.9272 57 -73.9263 58 -73.9242 59 -73.9248 60 -73.9254
61 -73.9387 62 -73.9786 63 -73.9125 64 -73.9329 65 -40.0154
66 -39.8502 67 -39.7003 68 -40.1475 69 -77.2663 70 -76.4160
71 -75.8230 72 -75.9537 73 -94.5777
E-fermi : -0.2750 XC(G=0): -5.1490 alpha+bet : -5.3838
Fermi energy: -0.2750423260
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2243 1.00000
2 -21.2540 1.00000
3 -20.8922 1.00000
4 -20.2309 1.00000
5 -10.6830 1.00000
6 -9.8913 1.00000
7 -9.8138 1.00000
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321 -0.4038 1.00082
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326 -0.2400 0.04001
327 -0.2388 0.03177
328 -0.2340 0.00465
329 -0.2304 -0.01006
330 -0.2293 -0.01386
331 -0.2273 -0.01975
332 -0.2264 -0.02208
333 -0.2185 -0.03392
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335 -0.2106 -0.03488
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350 0.0320 -0.00000
351 0.0351 -0.00000
352 0.0379 -0.00000
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354 0.3094 -0.00000
355 0.3119 -0.00000
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368 1.7944 0.00000
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370 1.8121 0.00000
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376 2.1277 0.00000
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378 2.1663 0.00000
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380 2.3193 0.00000
381 2.3299 0.00000
382 2.3324 0.00000
383 2.3333 0.00000
384 2.3553 0.00000
385 2.3834 0.00000
386 2.4586 0.00000
387 2.4672 0.00000
388 2.4744 0.00000
389 2.8032 0.00000
390 2.8077 0.00000
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392 3.3907 0.00000
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395 3.4592 0.00000
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397 3.5114 0.00000
398 4.3201 0.00000
399 4.3563 0.00000
400 4.4117 0.00000
401 4.4297 0.00000
402 4.4658 0.00000
403 4.5300 0.00000
404 4.8302 0.00000
405 5.1430 0.00000
406 5.1832 0.00000
407 5.2781 0.00000
408 5.3056 0.00000
409 5.3193 0.00000
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411 5.3614 0.00000
412 5.5146 0.00000
413 5.5611 0.00000
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420 5.8941 0.00000
421 5.9646 0.00000
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424 6.2928 0.00000
425 6.3443 0.00000
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427 6.3959 0.00000
428 6.4324 0.00000
429 6.5477 0.00000
430 6.5653 0.00000
431 6.7525 0.00000
432 6.7814 0.00000
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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) -37.72314
E6 (eV) : -19.9464
E8 (eV) : -17.7767
% 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 388950.77084388376.05062************ -409.38336 -177.58401 0.72225
Hartree399167.80830398692.39036************ -274.27571 -170.41777 35.96491
E(xc) -2991.10769 -2991.30593 -3009.97285 -0.51861 -0.17300 -0.15227
Local ************************806240.94326 660.58226 345.58150 -43.09995
n-local 307.91011 306.36078 241.57616 0.58117 2.87396 -0.04562
augment 3336.23352 3336.59431 3450.96820 0.64025 -0.79885 -0.17371
Kinetic 9862.85678 9855.81141 10169.07310 22.10901 -0.67069 7.00328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69574 -39.62997 -26.73338 0.02357 0.02019 -0.01887
-------------------------------------------------------------------------------------
Total -66.97109 -66.77209 3.88583 -0.24142 -1.16867 0.20001
in kB -34.69485 -34.59175 2.01308 -0.12507 -0.60544 0.10362
external pressure = -22.42 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
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5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.156E+01 0.857E+00 0.287E+04 -.155E+01 -.851E+00 -.287E+04 -.106E-01 -.442E-02 -.106E+01 -.108E-02 -.215E-03 0.229E-01
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0.135E+00 -.143E+01 0.287E+04 -.160E+00 0.145E+01 -.287E+04 0.273E-01 -.170E-01 -.102E+01 0.375E-03 0.346E-03 0.224E-01
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0.679E+00 -.199E+01 0.288E+04 -.672E+00 0.201E+01 -.288E+04 -.423E-02 -.164E-01 -.102E+01 -.491E-03 0.122E-02 0.226E-01
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0.978E+00 0.944E+00 0.288E+04 -.986E+00 -.926E+00 -.288E+04 0.844E-02 -.190E-01 -.102E+01 -.622E-03 -.336E-03 0.221E-01
0.261E+00 -.215E+01 0.106E+04 -.266E+00 0.216E+01 -.106E+04 0.600E-02 -.130E-01 -.374E+00 0.907E-03 0.927E-04 0.754E-01
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-.312E+00 0.795E+00 0.106E+04 0.294E+00 -.815E+00 -.106E+04 0.189E-01 0.202E-01 -.426E+00 0.138E-02 0.333E-03 0.757E-01
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0.142E+00 -.271E+01 0.105E+04 -.142E+00 0.262E+01 -.105E+04 -.173E-02 0.923E-01 -.508E+00 0.128E-03 0.304E-03 0.760E-01
0.101E+02 0.174E+02 -.744E+03 -.101E+02 -.174E+02 0.743E+03 -.280E-01 0.903E-02 0.306E+00 -.140E-03 -.450E-03 0.752E-01
0.154E+02 -.572E+01 -.737E+03 -.154E+02 0.572E+01 0.736E+03 0.133E-01 -.198E-02 0.368E+00 0.355E-03 0.108E-02 0.757E-01
0.102E+02 0.952E+01 -.768E+03 -.102E+02 -.952E+01 0.768E+03 0.311E-01 -.877E-02 0.373E+00 -.536E-03 -.636E-03 0.743E-01
0.213E+01 -.376E+01 -.766E+03 -.216E+01 0.374E+01 0.766E+03 0.259E-01 0.268E-01 0.418E+00 0.654E-03 -.794E-03 0.744E-01
0.240E+01 0.146E+02 -.780E+03 -.238E+01 -.146E+02 0.780E+03 -.194E-01 0.185E-01 0.373E+00 0.628E-03 0.381E-03 0.742E-01
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0.314E+01 0.630E+01 -.783E+03 -.314E+01 -.633E+01 0.782E+03 0.678E-03 0.304E-01 0.384E+00 -.726E-03 0.216E-03 0.740E-01
0.661E+01 -.598E+01 -.776E+03 -.660E+01 0.604E+01 0.775E+03 -.158E-01 -.601E-01 0.396E+00 0.169E-02 0.465E-03 0.743E-01
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-.102E+02 0.607E+01 -.771E+03 0.102E+02 -.615E+01 0.771E+03 -.616E-02 0.789E-01 0.420E+00 0.822E-04 -.130E-02 0.736E-01
-.614E+01 -.165E+02 -.755E+03 0.614E+01 0.165E+02 0.754E+03 0.529E-02 -.682E-01 0.452E+00 -.160E-02 0.121E-02 0.744E-01
-.155E+01 -.141E+01 -.788E+03 0.153E+01 0.141E+01 0.788E+03 0.219E-01 0.187E-02 0.374E+00 -.725E-03 -.424E-03 0.735E-01
0.406E+01 -.195E+02 -.775E+03 -.406E+01 0.194E+02 0.775E+03 0.362E-02 0.925E-01 0.225E+00 -.106E-03 0.565E-03 0.743E-01
-.392E+01 0.676E+01 -.785E+03 0.393E+01 -.675E+01 0.784E+03 -.154E-01 -.253E-02 0.378E+00 0.827E-03 -.253E-03 0.736E-01
0.138E+02 0.562E+02 -.242E+04 -.139E+02 -.568E+02 0.242E+04 0.725E-01 0.608E+00 0.165E+01 -.776E-03 0.204E-03 0.226E-01
0.273E+02 0.600E+02 -.261E+04 -.273E+02 -.602E+02 0.260E+04 -.179E-01 0.171E+00 0.100E+01 0.836E-04 0.372E-03 0.210E-01
0.692E+02 0.540E+02 -.251E+04 -.697E+02 -.548E+02 0.250E+04 0.461E+00 0.821E+00 0.219E+01 0.431E-03 0.878E-03 0.226E-01
-.128E+02 0.670E+02 -.258E+04 0.128E+02 -.671E+02 0.258E+04 -.261E-01 0.539E-01 0.946E+00 0.331E-03 -.830E-04 0.206E-01
0.209E+02 -.827E+02 -.246E+04 -.206E+02 0.835E+02 0.246E+04 -.345E+00 -.819E+00 0.225E+01 -.538E-03 0.458E-03 0.219E-01
0.104E+02 -.237E+02 -.263E+04 -.105E+02 0.238E+02 0.262E+04 0.610E-01 -.739E-01 0.902E+00 0.100E-02 -.583E-03 0.204E-01
0.511E+02 -.269E+02 -.257E+04 -.514E+02 0.271E+02 0.257E+04 0.383E+00 -.230E+00 0.119E+01 0.162E-02 -.296E-04 0.225E-01
0.843E+01 0.854E+01 -.264E+04 -.846E+01 -.850E+01 0.264E+04 0.201E-01 -.425E-01 0.992E+00 0.799E-03 0.481E-03 0.213E-01
0.127E+02 0.178E+02 -.264E+04 -.128E+02 -.179E+02 0.264E+04 0.410E-01 0.109E+00 0.988E+00 -.348E-03 -.712E-04 0.208E-01
-.163E+01 0.123E+02 -.262E+04 0.154E+01 -.123E+02 0.262E+04 0.910E-01 0.900E-02 0.999E+00 0.373E-03 -.524E-03 0.212E-01
-.277E+02 0.192E+02 -.263E+04 0.277E+02 -.192E+02 0.263E+04 0.196E-01 0.392E-01 0.973E+00 -.682E-04 -.562E-03 0.204E-01
-.802E+02 0.237E+02 -.252E+04 0.804E+02 -.239E+02 0.252E+04 -.181E+00 0.149E+00 0.679E+00 -.202E-04 -.109E-02 0.214E-01
-.122E+02 -.226E+02 -.263E+04 0.122E+02 0.226E+02 0.263E+04 -.325E-01 -.367E-01 0.952E+00 -.664E-03 0.723E-03 0.213E-01
-.413E+02 -.837E+02 -.246E+04 0.417E+02 0.838E+02 0.247E+04 -.385E+00 -.140E+00 -.101E-01 -.154E-02 0.382E-03 0.231E-01
-.635E+01 -.508E+02 -.262E+04 0.641E+01 0.509E+02 0.262E+04 -.560E-01 -.116E+00 0.930E+00 -.115E-02 -.338E-03 0.205E-01
-.362E+02 -.291E+02 -.261E+04 0.362E+02 0.291E+02 0.261E+04 -.348E-01 -.283E-01 0.933E+00 0.475E-03 -.228E-03 0.218E-01
-.433E+02 0.663E+02 -.264E+03 0.457E+02 -.714E+02 0.263E+03 -.283E+01 0.595E+01 -.205E+00 -.586E-04 0.413E-04 -.211E-02
-.485E+02 -.534E+02 -.263E+03 0.513E+02 0.567E+02 0.259E+03 -.309E+01 -.339E+01 0.413E+01 -.103E-03 0.291E-04 -.183E-02
-.326E+02 0.298E+02 -.318E+03 0.391E+02 -.332E+02 0.322E+03 -.661E+01 0.348E+01 -.301E+01 -.260E-03 0.158E-03 -.226E-02
0.218E+02 -.904E+02 -.334E+03 -.223E+02 0.980E+02 0.337E+03 0.486E+00 -.764E+01 -.299E+01 0.118E-05 -.196E-03 -.225E-02
-.271E+02 -.116E+03 -.169E+04 -.147E+01 0.125E+03 0.170E+04 0.292E+02 -.945E+01 -.130E+02 -.625E-03 0.250E-04 -.129E-01
0.159E+03 -.767E+01 -.182E+04 -.190E+03 -.137E+02 0.179E+04 0.304E+02 0.215E+02 0.244E+02 0.329E-04 0.543E-03 -.133E-01
-.202E+03 0.282E+03 -.161E+04 0.224E+03 -.322E+03 0.160E+04 -.221E+02 0.389E+02 0.126E+02 -.382E-04 0.342E-04 -.125E-01
0.268E+03 0.108E+02 -.163E+04 -.317E+03 -.127E+02 0.164E+04 0.484E+02 0.188E+01 -.561E+01 -.204E-03 0.169E-03 -.127E-01
-.162E+03 -.168E+03 -.171E+04 0.166E+03 0.174E+03 0.172E+04 -.421E+01 -.657E+01 -.731E+01 -.126E-03 -.119E-04 -.126E-01
-----------------------------------------------------------------------------------------------
-.695E+02 -.450E+02 -.127E+02 -.398E-12 0.000E+00 0.273E-11 0.695E+02 0.450E+02 0.969E+01 -.133E-02 0.840E-03 0.303E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00207 6.36559 0.01846 0.002203 -0.001377 -0.010918
9.61879 8.76635 0.01620 0.001509 -0.001463 -0.005420
8.23236 6.36658 0.01711 0.001564 -0.001295 -0.010422
6.84450 8.76670 0.02525 0.001113 -0.001497 -0.007207
12.38748 3.96440 0.01968 0.002205 -0.000340 -0.009010
11.00379 1.56226 0.03047 0.000616 -0.000137 -0.004135
9.61787 3.96414 0.02043 0.001193 -0.000905 -0.010839
2.68866 1.56541 0.02029 0.002091 0.001406 -0.006494
15.16050 8.76615 0.03087 0.002148 -0.001314 -0.005316
13.77242 6.36721 0.01608 0.002746 -0.000917 -0.004612
12.38761 8.76577 0.02332 0.001959 -0.001328 -0.004206
5.45930 6.36632 0.01488 0.001703 0.000276 -0.009542
8.23110 1.56254 0.02586 0.001808 -0.000810 -0.007622
6.84671 3.96363 0.01848 0.002147 -0.000608 -0.013393
5.46001 1.56292 0.02411 0.000725 -0.000532 -0.009241
4.07338 3.96411 0.01396 0.000474 -0.001384 -0.012690
12.38804 7.16082 2.31627 0.002365 -0.000533 -0.006745
11.00360 4.75745 2.31459 0.005387 -0.001160 -0.017244
9.61851 7.16388 2.31169 0.003704 0.001496 -0.010645
13.77444 4.76009 2.30661 0.000361 -0.000115 -0.009163
11.00356 9.56113 2.32235 0.001384 0.000834 -0.007405
4.07664 2.36159 2.31655 -0.001372 0.000450 -0.011340
8.23391 9.56588 2.31283 -0.001274 0.005782 -0.017071
12.39248 2.35817 2.32117 -0.003213 0.001749 -0.010087
8.23119 4.76030 2.30947 -0.002236 -0.002848 -0.014827
6.84355 7.16080 2.31244 -0.002537 0.001513 -0.007963
5.45824 4.75932 2.30463 -0.005771 -0.000417 -0.018962
15.16044 7.15895 2.31620 0.000773 0.000061 -0.004207
9.61864 2.35620 2.32062 -0.001311 0.001307 -0.009612
13.77372 9.56044 2.32568 0.001972 -0.000446 -0.005716
6.84554 2.35893 2.31901 0.001543 -0.001084 -0.014233
16.54706 9.55490 2.33372 -0.001044 -0.000013 -0.006759
5.45975 3.15149 4.56754 -0.011237 -0.006702 -0.026998
4.06866 5.55302 4.55337 -0.002711 -0.000039 -0.005174
2.68320 3.15230 4.57145 -0.005228 -0.001242 -0.013959
12.38397 5.55096 4.56603 -0.000628 0.001696 -0.007623
6.84632 0.75608 4.58441 0.000823 -0.000636 -0.008822
11.00241 7.95698 4.57791 -0.000573 -0.001021 -0.010793
4.07268 0.75820 4.57938 -0.002156 -0.002162 -0.011108
13.77357 7.96154 4.57589 -0.000042 0.000927 -0.004686
9.62128 5.55317 4.56082 0.003003 -0.003060 -0.019956
8.23859 3.15121 4.56710 0.004212 -0.000872 -0.023006
6.84394 5.55531 4.55332 -0.006914 0.005293 -0.021380
11.00491 3.14684 4.57579 -0.000945 0.002229 -0.008724
8.23092 7.97165 4.55799 -0.000033 0.015067 -0.019925
1.29951 0.75465 4.58385 0.000270 -0.001624 -0.010288
5.45901 7.94987 4.58961 -0.000385 0.000077 -0.006601
9.61809 0.75242 4.58858 -0.001022 -0.000193 -0.007046
6.84442 3.93616 6.83052 -0.029077 -0.004773 -0.098355
5.45602 1.54327 6.88169 -0.001107 -0.002608 -0.012026
4.05298 3.93672 6.83645 -0.004086 -0.006462 -0.016227
8.23088 1.54809 6.88570 0.000350 -0.000576 -0.022953
5.45276 6.34744 6.84905 -0.003141 -0.001342 0.001118
15.15321 8.75388 6.88974 -0.002922 0.000097 -0.009685
13.75246 6.35831 6.84074 -0.002212 -0.001966 -0.004855
12.38365 8.75548 6.88354 -0.000056 -0.001866 -0.008994
2.67972 1.54448 6.88114 -0.001159 -0.000641 -0.012403
12.37855 3.94946 6.87402 0.000426 -0.000651 -0.011844
10.99851 1.54867 6.88790 -0.001698 0.003973 -0.014468
9.62371 3.94700 6.86523 0.021239 0.003746 -0.081806
9.61599 8.75680 6.87649 -0.003628 0.001246 -0.015499
8.24547 6.37425 6.81240 -0.001364 -0.048165 0.095180
6.84596 8.75592 6.88154 0.001626 -0.002137 -0.013834
11.00050 6.35336 6.87362 0.000000 -0.001209 -0.010325
8.20677 3.96003 9.49214 -0.419219 0.870022 -0.702395
8.26658 5.44437 8.75965 -0.315016 -0.108832 0.443241
5.54610 4.88628 9.60188 -0.143417 0.084638 0.052515
4.69460 6.19232 9.59060 -0.096946 -0.060450 0.100726
7.75017 4.88731 9.45829 0.649536 -0.018912 -1.601989
4.72866 5.28739 9.22452 0.236304 0.137857 0.127026
8.49993 3.26017 10.92209 0.147616 -0.459010 0.986793
6.38841 4.40705 11.55774 0.085805 -0.023601 0.331743
7.84004 4.47952 11.43874 -0.119223 -0.360467 1.008450
-----------------------------------------------------------------------------------
total drift: -0.000442 -0.000096 0.013099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4582757103 eV
energy without entropy= -454.4567650630 energy(sigma->0) = -454.45777216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.215 7.219 7.805
50 0.375 0.213 7.205 7.793
51 0.368 0.213 7.210 7.791
52 0.375 0.214 7.203 7.792
53 0.363 0.216 7.207 7.785
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.211 7.805
61 0.376 0.216 7.201 7.793
62 0.385 0.229 7.217 7.831
63 0.374 0.214 7.204 7.792
64 0.375 0.216 7.203 7.793
65 1.093 0.682 0.363 2.139
66 1.106 0.627 0.309 2.043
67 1.151 0.631 0.345 2.127
68 1.175 0.625 0.350 2.149
69 0.151 0.635 0.000 0.786
70 0.148 0.638 0.000 0.786
71 0.153 0.628 0.000 0.781
72 0.154 0.626 0.000 0.780
73 0.524 0.684 0.107 1.316
--------------------------------------------------
tot 29.35 21.40 462.34 513.08
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): 6497.095
User time (sec): 5096.666
System time (sec): 1400.429
Elapsed time (sec): 6500.880
Maximum memory used (kb): 213036.
Average memory used (kb): N/A
Minor page faults: 141513
Major page faults: 0
Voluntary context switches: 3581