iterations/neb1_max2_image02_iter21_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 21:11:38
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 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 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 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 24 2.77 18 2.77 28 2.77 27 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- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 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 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.77 20 2.78 58 2.80 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 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 21 2.77 39 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.71 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.18 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.413 0.322- 69 0.92 66 1.55
66 0.453 0.561 0.301- 69 0.92 65 1.55 62 2.18 49 2.71
67 0.248 0.506 0.328- 70 0.97 68 1.54
68 0.105 0.639 0.327- 70 0.97 67 1.54
69 0.449 0.495 0.319- 65 0.92 66 0.92
70 0.152 0.541 0.320- 68 0.97 67 0.97
71 0.601 0.364 0.379-
72 0.333 0.496 0.394-
73 0.479 0.428 0.408-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660865880 0.663079450 0.000657730
0.411089970 0.913039590 0.000512650
0.411032830 0.663122980 0.000607780
0.160825700 0.913127740 0.000814630
0.910890230 0.412924840 0.000698810
0.911205340 0.162736280 0.001014290
0.661125170 0.412898790 0.000725310
0.161091970 0.163089850 0.000775900
0.910880540 0.913040670 0.000968540
0.910608330 0.663193020 0.000538820
0.660874820 0.912938460 0.000738860
0.160832110 0.663102090 0.000490870
0.661100770 0.162683560 0.000884410
0.411197240 0.412790950 0.000628050
0.411089470 0.162833380 0.000919440
0.161027960 0.412830020 0.000601150
0.744478590 0.745889690 0.079770000
0.744865030 0.495609120 0.079687780
0.494580900 0.746210720 0.079603140
0.994551790 0.495861310 0.079460390
0.494702030 0.995795920 0.079942830
0.244977680 0.246208370 0.079989270
0.244670080 0.996421850 0.079616500
0.995154630 0.245777110 0.079941850
0.494736930 0.495805730 0.079447320
0.244391370 0.745969040 0.079485350
0.244637500 0.495724020 0.079368790
0.994557060 0.745720010 0.079640020
0.744957460 0.245457930 0.079838800
0.744456600 0.995819860 0.080032610
0.494652710 0.245825830 0.079905300
0.994860280 0.995466900 0.080225540
0.328483540 0.328702940 0.157571750
0.077874430 0.578552160 0.156719810
0.078251570 0.328595980 0.157604390
0.828031180 0.578286750 0.157269510
0.578084430 0.078862740 0.157871750
0.578003400 0.828947080 0.157649040
0.327935730 0.079233160 0.157748460
0.827789020 0.829414460 0.157481620
0.578857180 0.578596740 0.156982510
0.579137070 0.328340830 0.157182440
0.328336770 0.578924720 0.156567000
0.829225380 0.327676870 0.157461790
0.327119730 0.830771350 0.156854040
0.078080900 0.078965870 0.157840840
0.078125320 0.828825740 0.157666950
0.828408170 0.078602640 0.157931900
0.411983700 0.411110200 0.235343880
0.411671180 0.160934130 0.237082380
0.159898720 0.411528360 0.235870480
0.661894050 0.161439770 0.236984340
0.161183380 0.662541520 0.235127000
0.911064080 0.912016020 0.237161510
0.909547080 0.662735690 0.235552670
0.661214470 0.912069690 0.237045180
0.161288970 0.161304260 0.237072400
0.911001150 0.411675320 0.236748180
0.911582070 0.161492570 0.237213960
0.663221450 0.411420180 0.235919990
0.411346480 0.912513150 0.236828280
0.411843800 0.664677210 0.234469030
0.161504400 0.912442090 0.236911800
0.661525830 0.662179510 0.236733590
0.532547240 0.412963460 0.321908730
0.453312760 0.560785440 0.300996860
0.247986370 0.505876820 0.328123260
0.104635810 0.638847890 0.327300890
0.448518280 0.494591050 0.318931060
0.151507670 0.540881730 0.319616070
0.600532440 0.363901330 0.378919030
0.333303600 0.496088360 0.394083190
0.479336400 0.428008550 0.407901100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086588 0.66307945 0.00065773
0.41108997 0.91303959 0.00051265
0.41103283 0.66312298 0.00060778
0.16082570 0.91312774 0.00081463
0.91089023 0.41292484 0.00069881
0.91120534 0.16273628 0.00101429
0.66112517 0.41289879 0.00072531
0.16109197 0.16308985 0.00077590
0.91088054 0.91304067 0.00096854
0.91060833 0.66319302 0.00053882
0.66087482 0.91293846 0.00073886
0.16083211 0.66310209 0.00049087
0.66110077 0.16268356 0.00088441
0.41119724 0.41279095 0.00062805
0.41108947 0.16283338 0.00091944
0.16102796 0.41283002 0.00060115
0.74447859 0.74588969 0.07977000
0.74486503 0.49560912 0.07968778
0.49458090 0.74621072 0.07960314
0.99455179 0.49586131 0.07946039
0.49470203 0.99579592 0.07994283
0.24497768 0.24620837 0.07998927
0.24467008 0.99642185 0.07961650
0.99515463 0.24577711 0.07994185
0.49473693 0.49580573 0.07944732
0.24439137 0.74596904 0.07948535
0.24463750 0.49572402 0.07936879
0.99455706 0.74572001 0.07964002
0.74495746 0.24545793 0.07983880
0.74445660 0.99581986 0.08003261
0.49465271 0.24582583 0.07990530
0.99486028 0.99546690 0.08022554
0.32848354 0.32870294 0.15757175
0.07787443 0.57855216 0.15671981
0.07825157 0.32859598 0.15760439
0.82803118 0.57828675 0.15726951
0.57808443 0.07886274 0.15787175
0.57800340 0.82894708 0.15764904
0.32793573 0.07923316 0.15774846
0.82778902 0.82941446 0.15748162
0.57885718 0.57859674 0.15698251
0.57913707 0.32834083 0.15718244
0.32833677 0.57892472 0.15656700
0.82922538 0.32767687 0.15746179
0.32711973 0.83077135 0.15685404
0.07808090 0.07896587 0.15784084
0.07812532 0.82882574 0.15766695
0.82840817 0.07860264 0.15793190
0.41198370 0.41111020 0.23534388
0.41167118 0.16093413 0.23708238
0.15989872 0.41152836 0.23587048
0.66189405 0.16143977 0.23698434
0.16118338 0.66254152 0.23512700
0.91106408 0.91201602 0.23716151
0.90954708 0.66273569 0.23555267
0.66121447 0.91206969 0.23704518
0.16128897 0.16130426 0.23707240
0.91100115 0.41167532 0.23674818
0.91158207 0.16149257 0.23721396
0.66322145 0.41142018 0.23591999
0.41134648 0.91251315 0.23682828
0.41184380 0.66467721 0.23446903
0.16150440 0.91244209 0.23691180
0.66152583 0.66217951 0.23673359
0.53254724 0.41296346 0.32190873
0.45331276 0.56078544 0.30099686
0.24798637 0.50587682 0.32812326
0.10463581 0.63884789 0.32730089
0.44851828 0.49459105 0.31893106
0.15150767 0.54088173 0.31961607
0.60053244 0.36390133 0.37891903
0.33330360 0.49608836 0.39408319
0.47933640 0.42800855 0.40790110
position of ions in cartesian coordinates (Angst):
11.00270060 6.36658150 0.01910864
9.61910164 8.76658289 0.01489372
8.23306809 6.36699946 0.01765747
6.84493558 8.76742927 0.02366697
12.38797595 3.96471290 0.02030212
11.00456196 1.56251832 0.02946757
9.61871153 3.96446278 0.02107200
2.69009072 1.56591314 0.02254177
15.16023524 8.76659326 0.02813842
13.77219951 6.36767195 0.01565402
12.38788045 8.76561189 0.02146566
5.45900215 6.36679888 0.01426096
8.23138558 1.56201213 0.02569424
6.84718798 3.96342735 0.01824637
5.46036605 1.56345063 0.02671195
4.07380300 3.96380248 0.01746486
12.38876064 7.16168704 2.31751089
11.00562742 4.75860903 2.31512220
9.61994978 7.16476942 2.31266321
13.77527734 4.76103044 2.30851597
11.00485562 9.56117081 2.32253202
4.08088642 2.36397864 2.32388121
8.23624643 9.56718070 2.31305135
12.39563190 2.35983788 2.32250355
8.23357232 4.76049678 2.30813626
6.84478397 7.16244892 2.30924112
5.46029222 4.75971224 2.30585477
15.16041479 7.16005785 2.31373466
9.61995176 2.35677326 2.31950970
13.77399205 9.56140067 2.32514034
6.84688769 2.36030566 2.32144168
16.54823576 9.55801172 2.33074543
5.46401192 3.15605326 4.57783937
4.07056048 5.55498965 4.55308846
2.68912240 3.15502628 4.57878764
12.38600138 5.55244130 4.56905857
6.84633534 0.75720347 4.58655510
11.00349143 7.95916560 4.58008483
4.07501535 0.76076007 4.58297322
13.77543029 7.96365316 4.57522088
9.62515280 5.55541768 4.56072053
8.24097498 3.15257644 4.56652898
6.84947644 5.55856680 4.54864896
11.00999821 3.14620141 4.57464477
8.23208225 7.97668139 4.55698817
1.30341835 0.75819368 4.58565709
5.46072096 7.95800055 4.58060516
9.62020753 0.75470611 4.58830260
6.84659023 3.94728957 6.83730732
5.45628701 1.54521491 6.88781494
4.05406755 3.95130454 6.85260632
8.23328571 1.55006983 6.88496664
5.45978915 6.36141655 6.83100643
15.15659003 8.75675505 6.89011386
13.75789835 6.36328088 6.84337317
12.38683014 8.75727036 6.88673419
2.68237651 1.54876873 6.88752500
12.38227906 3.95271559 6.87810562
11.00184429 1.55057680 6.89163766
9.63375617 3.95026585 6.85404471
9.61902724 8.76152826 6.88043272
8.25067503 6.38192245 6.81189082
6.84865940 8.76084598 6.88285918
11.00502862 6.35794070 6.87768175
8.19353949 3.96508371 9.35222499
8.13451845 5.38440184 8.74468473
5.55370233 4.85719472 9.53277208
4.70150752 6.13392130 9.50888025
7.71441729 4.74883399 9.26571650
4.67810066 5.19329564 9.28561769
8.67531111 3.49401188 11.00851171
6.44534402 4.76321047 11.44906713
7.68699797 4.10953969 11.85051074
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4229462E+04 (-0.2538987E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.178707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433080
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403570.61763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01970364
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00026890
eigenvalues EBANDS = 2463.72798006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.46170208 eV
energy without entropy = 4229.46197098 energy(sigma->0) = 4229.46179172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4332275E+04 (-0.3927622E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.178707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433080
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403570.61763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01970364
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00232515
eigenvalues EBANDS = -1868.54535127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.81368550 eV
energy without entropy = -102.81136035 energy(sigma->0) = -102.81291045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3239223E+03 (-0.3025288E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.178707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433080
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403570.61763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01970364
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00910041
eigenvalues EBANDS = -2192.47903579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73594445 eV
energy without entropy = -426.74504486 energy(sigma->0) = -426.73897792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.8432135E+01 (-0.8334367E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.178707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433080
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403570.61763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01970364
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058198
eigenvalues EBANDS = -2200.91265281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16807991 eV
energy without entropy = -435.17866189 energy(sigma->0) = -435.17160724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.2956480E+00 (-0.2949297E+00)
number of electron 674.0000009 magnetization 69.8690030
augmentation part 188.3735929 magnetization 53.6602798
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14427.178707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99831E+01 rms(broyden)= 0.99826E+01
rms(prec ) = 0.10060E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65433080
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403570.61763154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01970364
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060426
eigenvalues EBANDS = -2201.20832314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46372795 eV
energy without entropy = -435.47433222 energy(sigma->0) = -435.46726271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4638931E+02 (-0.1132784E+02)
number of electron 674.0000009 magnetization 67.2370234
augmentation part 199.5082247 magnetization 50.5510516
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.844898 electrons x Angstroem
Tr[quadrupol] -14414.372197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020884 eV
added-field ion interaction 12.152471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73490E+01 rms(broyden)= 0.73484E+01
rms(prec ) = 0.79256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.78387978
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -402737.43991369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.83173952
PAW double counting = 52105.37154809 -50397.39134078
entropy T*S EENTRO = 0.00774779
eigenvalues EBANDS = -2915.06374385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07441881 eV
energy without entropy = -389.08216660 energy(sigma->0) = -389.07700141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.4384065E+03 (-0.4709650E+02)
number of electron 674.0000008 magnetization 65.7540391
augmentation part 181.5280048 magnetization 46.3666833
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.745641 electrons x Angstroem
Tr[quadrupol] -14433.732133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.331236 eV
added-field ion interaction -97.024941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15215E+02 rms(broyden)= 0.15214E+02
rms(prec ) = 0.20527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
1.0402 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.29611506
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403544.30201011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61250499
PAW double counting = 55901.62406696 -54225.24419587
entropy T*S EENTRO = -0.00068577
eigenvalues EBANDS = -2397.29239661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.48093703 eV
energy without entropy = -827.48025126 energy(sigma->0) = -827.48070844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.3318842E+03 (-0.1094554E+02)
number of electron 674.0000009 magnetization 62.8902534
augmentation part 195.4779974 magnetization 50.9249138
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.546009 electrons x Angstroem
Tr[quadrupol] -14430.747997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069925 eV
added-field ion interaction 36.074983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91658E+01 rms(broyden)= 0.91654E+01
rms(prec ) = 0.10255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
1.3670 0.3112 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.65735081
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403353.39504679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.67968660
PAW double counting = 57833.63283080 -56181.39101156
entropy T*S EENTRO = -0.00322644
eigenvalues EBANDS = -2366.60295286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.59670511 eV
energy without entropy = -495.59347868 energy(sigma->0) = -495.59562963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.6151174E+02 (-0.6667978E+01)
number of electron 674.0000009 magnetization 59.9803608
augmentation part 199.2083055 magnetization 49.9592299
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.139607 electrons x Angstroem
Tr[quadrupol] -14411.776960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037994 eV
added-field ion interaction -33.392232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63870E+01 rms(broyden)= 0.63866E+01
rms(prec ) = 0.88120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
1.6993 0.6816 0.3641 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.22206582
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -402749.04943154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23768213
PAW double counting = 60647.78020956 -59025.73159261
entropy T*S EENTRO = -0.00628871
eigenvalues EBANDS = -2814.36326943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.08496045 eV
energy without entropy = -434.07867174 energy(sigma->0) = -434.08286422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.5921823E+02 (-0.3935814E+01)
number of electron 674.0000009 magnetization 57.7066428
augmentation part 199.9608272 magnetization 41.4717963
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.174729 electrons x Angstroem
Tr[quadrupol] -14439.453788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.138363 eV
added-field ion interaction -76.700080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30033E+01 rms(broyden)= 0.30032E+01
rms(prec ) = 0.41953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
1.8137 0.6707 0.6707 0.3418 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.81385031
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403415.46242960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.53634125
PAW double counting = 61253.80121369 -59626.36675457
entropy T*S EENTRO = 0.01237080
eigenvalues EBANDS = -2055.02698605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86672985 eV
energy without entropy = -374.87910065 energy(sigma->0) = -374.87085345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1411695E+02 (-0.1897722E+01)
number of electron 674.0000009 magnetization 56.3134323
augmentation part 200.6711106 magnetization 40.6809055
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192930 electrons x Angstroem
Tr[quadrupol] -14444.671494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -6.804411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45454E+01 rms(broyden)= 0.45446E+01
rms(prec ) = 0.61263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.1715 0.7045 0.5028 0.5028 0.1227 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84679242
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403448.40257240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78322868
PAW double counting = 61901.56474058 -60278.27620821
entropy T*S EENTRO = -0.00349839
eigenvalues EBANDS = -2099.32182230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98367529 eV
energy without entropy = -388.98017690 energy(sigma->0) = -388.98250916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1573105E+02 (-0.4984368E+00)
number of electron 674.0000009 magnetization 55.2702091
augmentation part 200.8405250 magnetization 40.0016388
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.141470 electrons x Angstroem
Tr[quadrupol] -14439.439062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -4.567392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25026E+01 rms(broyden)= 0.25025E+01
rms(prec ) = 0.31081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
2.0344 0.5281 0.5281 0.6035 0.6035 0.1226 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08431525
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403355.14893750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48105281
PAW double counting = 62525.81060206 -60909.94061969
entropy T*S EENTRO = -0.01084229
eigenvalues EBANDS = -2171.35386191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.25262695 eV
energy without entropy = -373.24178466 energy(sigma->0) = -373.24901286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.1552049E+01 (-0.2017876E+00)
number of electron 674.0000009 magnetization 54.2939494
augmentation part 201.1860239 magnetization 38.2725244
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.126369 electrons x Angstroem
Tr[quadrupol] -14434.004571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction 5.210945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17226E+01 rms(broyden)= 0.17226E+01
rms(prec ) = 0.21276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.0638 0.6416 0.6416 0.5026 0.5026 0.1226 0.3924 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.86277000
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403221.62581025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91798243
PAW double counting = 62299.03183301 -60681.05522547
entropy T*S EENTRO = -0.01073550
eigenvalues EBANDS = -2314.64705682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.70057828 eV
energy without entropy = -371.68984278 energy(sigma->0) = -371.69699978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.2548019E+01 (-0.1262053E+00)
number of electron 674.0000009 magnetization 52.0939752
augmentation part 201.0910867 magnetization 36.0788457
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.221016 electrons x Angstroem
Tr[quadrupol] -14430.729146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction 7.135552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13100E+01 rms(broyden)= 0.13100E+01
rms(prec ) = 0.14487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.1255 0.8262 0.8262 0.5512 0.4573 0.4573 0.1226 0.2888 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78641537
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403163.27985937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.91381557
PAW double counting = 62362.53695029 -60744.84251298
entropy T*S EENTRO = -0.00765917
eigenvalues EBANDS = -2374.18141109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.24859707 eV
energy without entropy = -374.24093789 energy(sigma->0) = -374.24604401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.6261511E+01 (-0.1648579E+00)
number of electron 674.0000009 magnetization 49.8977370
augmentation part 201.1063816 magnetization 34.5951504
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.309469 electrons x Angstroem
Tr[quadrupol] -14425.934112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002802 eV
added-field ion interaction 6.297893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.17346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.0890 0.8596 0.8596 0.6901 0.6901 0.5324 0.5324 0.1226 0.2678 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.94738370
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403085.40209919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.59183068
PAW double counting = 62565.21116247 -60948.68386983
entropy T*S EENTRO = -0.01759089
eigenvalues EBANDS = -2451.98258949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.51010822 eV
energy without entropy = -380.49251733 energy(sigma->0) = -380.50424459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.4601421E+01 (-0.2056283E+00)
number of electron 674.0000009 magnetization 47.9646553
augmentation part 200.6800613 magnetization 32.3940869
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.109418 electrons x Angstroem
Tr[quadrupol] -14427.322458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 5.164893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13167E+01 rms(broyden)= 0.13167E+01
rms(prec ) = 0.16134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1569 0.9570 0.9570 0.7161 0.7161 0.7916 0.1226 0.3566 0.3566 0.3039
0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81683526
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403139.40644035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95003746
PAW double counting = 62496.27765391 -60876.76227617
entropy T*S EENTRO = -0.00655587
eigenvalues EBANDS = -2401.80644805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.11152947 eV
energy without entropy = -385.10497360 energy(sigma->0) = -385.10934418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.2752908E+01 (-0.1218972E+00)
number of electron 674.0000009 magnetization 45.4288430
augmentation part 200.3186724 magnetization 30.1349410
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.030237 electrons x Angstroem
Tr[quadrupol] -14429.088472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.795776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10308E+01 rms(broyden)= 0.10308E+01
rms(prec ) = 0.12763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.3147 1.2841 1.2841 0.7023 0.7023 0.7785 0.4264 0.4264 0.1226 0.2861
0.2542 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44804214
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403202.31212062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95327848
PAW double counting = 62494.20696124 -60873.45432183
entropy T*S EENTRO = -0.00533619
eigenvalues EBANDS = -2336.52660467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86443713 eV
energy without entropy = -387.85910094 energy(sigma->0) = -387.86265840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.4060625E+01 (-0.1240645E+00)
number of electron 674.0000009 magnetization 43.1903073
augmentation part 200.2159112 magnetization 28.6635842
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055856 electrons x Angstroem
Tr[quadrupol] -14429.829310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.803262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97163E+00 rms(broyden)= 0.97162E+00
rms(prec ) = 0.12223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1830 2.0354 1.0304 0.7280 0.7280 0.7076 0.4720 0.4720 0.1226 0.3485
0.2613 0.2613 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84893923
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403227.62504527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09227567
PAW double counting = 62492.02093933 -60871.24606358
entropy T*S EENTRO = -0.00631350
eigenvalues EBANDS = -2308.83545882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.92506262 eV
energy without entropy = -391.91874912 energy(sigma->0) = -391.92295812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.3023636E+01 (-0.9883093E-01)
number of electron 674.0000009 magnetization 41.5795209
augmentation part 200.2836272 magnetization 27.9598232
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.037978 electrons x Angstroem
Tr[quadrupol] -14429.568888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.019321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71315E+00 rms(broyden)= 0.71313E+00
rms(prec ) = 0.86143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.3281 2.0473 0.7730 0.7730 0.9179 0.7805 0.5104 0.5104 0.1226 0.3351
0.3351 0.2901 0.2268 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63292920
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403213.93088163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.69813171
PAW double counting = 62385.18526512 -60763.84530776
entropy T*S EENTRO = -0.00960625
eigenvalues EBANDS = -2324.50489382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.94869911 eV
energy without entropy = -394.93909285 energy(sigma->0) = -394.94549702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.2223067E+01 (-0.3854086E-01)
number of electron 674.0000009 magnetization 39.9439842
augmentation part 200.3898874 magnetization 27.0186421
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.050765 electrons x Angstroem
Tr[quadrupol] -14428.912786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.699219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66786E+00 rms(broyden)= 0.66786E+00
rms(prec ) = 0.77561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.5193 1.9201 0.8374 0.8374 0.8682 0.8682 0.5418 0.5418 0.3870 0.3870
0.1226 0.2986 0.2660 0.2450 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35143610
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403189.73269395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.86815008
PAW double counting = 62326.28450082 -60704.87368595
entropy T*S EENTRO = -0.01548681
eigenvalues EBANDS = -2353.87965095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.17176635 eV
energy without entropy = -397.15627953 energy(sigma->0) = -397.16660408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10925
total energy-change (2. order) :-0.1739772E+01 (-0.3706958E-01)
number of electron 674.0000009 magnetization 37.0447163
augmentation part 200.4583850 magnetization 24.8719555
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.124244 electrons x Angstroem
Tr[quadrupol] -14428.332871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction 6.606127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68988E+00 rms(broyden)= 0.68988E+00
rms(prec ) = 0.79742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.7067 1.9534 1.1037 1.1037 0.7148 0.7148 0.7588 0.7588 0.4773 0.4773
0.1226 0.3439 0.2803 0.2457 0.1933 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25796803
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403171.22745221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.58437263
PAW double counting = 62291.40727146 -60670.04186820
entropy T*S EENTRO = -0.01546935
eigenvalues EBANDS = -2376.70202539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.91153872 eV
energy without entropy = -398.89606937 energy(sigma->0) = -398.90638227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.2434427E+01 (-0.7957588E-01)
number of electron 674.0000009 magnetization 33.2547157
augmentation part 200.4847092 magnetization 22.1334866
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.183561 electrons x Angstroem
Tr[quadrupol] -14427.819649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction 8.664677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72191E+00 rms(broyden)= 0.72191E+00
rms(prec ) = 0.83321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8172
3.1614 2.2731 1.3984 1.3984 0.7564 0.7564 0.7142 0.5506 0.5506 0.5422
0.1226 0.3759 0.3759 0.2813 0.2400 0.1936 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31598341
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403158.76801281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91141103
PAW double counting = 62216.66156195 -60594.87544827
entropy T*S EENTRO = -0.01347085
eigenvalues EBANDS = -2392.40365401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34596522 eV
energy without entropy = -401.33249438 energy(sigma->0) = -401.34147494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12472
total energy-change (2. order) :-0.2683704E+01 (-0.1129942E+00)
number of electron 674.0000009 magnetization 28.1919735
augmentation part 200.3690815 magnetization 18.4394755
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.146585 electrons x Angstroem
Tr[quadrupol] -14428.346022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction 6.481941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58303E+00 rms(broyden)= 0.58302E+00
rms(prec ) = 0.64389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
4.9486 2.2226 1.5656 1.5656 0.7849 0.7849 0.7766 0.5694 0.5694 0.6137
0.3999 0.3999 0.1226 0.2980 0.2790 0.2408 0.1933 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13360535
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403170.33038923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09380397
PAW double counting = 62088.48833072 -60465.48508602
entropy T*S EENTRO = -0.01373636
eigenvalues EBANDS = -2380.74186232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.02966956 eV
energy without entropy = -404.01593320 energy(sigma->0) = -404.02509078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12964
total energy-change (2. order) :-0.3532138E+01 (-0.1429459E+00)
number of electron 674.0000009 magnetization 25.3395467
augmentation part 200.2279256 magnetization 17.5218272
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.046965 electrons x Angstroem
Tr[quadrupol] -14429.775653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 2.076788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52154E+00 rms(broyden)= 0.52152E+00
rms(prec ) = 0.54317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
5.7845 2.2571 1.6132 1.6132 0.7973 0.7973 0.6950 0.6950 0.5822 0.5822
0.4124 0.4124 0.1226 0.3095 0.2854 0.2547 0.2358 0.1934 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72901612
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403195.93856385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36175316
PAW double counting = 61986.36059803 -60362.70316945
entropy T*S EENTRO = -0.02240041
eigenvalues EBANDS = -2352.17470572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56180780 eV
energy without entropy = -407.53940739 energy(sigma->0) = -407.55434100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.1954489E+01 (-0.4113789E-01)
number of electron 674.0000009 magnetization 24.1109177
augmentation part 200.1678468 magnetization 17.5380556
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.049080 electrons x Angstroem
Tr[quadrupol] -14430.905365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.170300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47752E+00 rms(broyden)= 0.47752E+00
rms(prec ) = 0.48325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
5.9627 2.2912 1.6370 1.6370 0.8018 0.8018 0.6860 0.6860 0.5863 0.5863
0.4131 0.4131 0.1226 0.2893 0.2893 0.2676 0.2318 0.1932 0.2041 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48192210
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403214.49075865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71247596
PAW double counting = 61928.20369856 -60304.26418634
entropy T*S EENTRO = -0.02858421
eigenvalues EBANDS = -2329.95652826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51629652 eV
energy without entropy = -409.48771231 energy(sigma->0) = -409.50676845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.9331946E+00 (-0.8375919E-02)
number of electron 674.0000009 magnetization 23.1841716
augmentation part 200.1448872 magnetization 17.2021783
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.117320 electrons x Angstroem
Tr[quadrupol] -14431.525624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -5.187836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46975E+00 rms(broyden)= 0.46975E+00
rms(prec ) = 0.47370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8726
5.9830 2.2949 1.6394 1.6394 0.8021 0.8021 0.6842 0.6842 0.5865 0.5865
0.4097 0.4097 0.1226 0.2854 0.2854 0.2593 0.2226 0.1932 0.2057 0.1459
0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46405375
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403224.62498527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89213805
PAW double counting = 61900.47474199 -60276.38935568
entropy T*S EENTRO = -0.02940238
eigenvalues EBANDS = -2317.06234590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44949113 eV
energy without entropy = -410.42008874 energy(sigma->0) = -410.43969033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.4432653E+00 (-0.3892068E-02)
number of electron 674.0000009 magnetization 22.8148586
augmentation part 200.1335903 magnetization 17.2904458
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.161080 electrons x Angstroem
Tr[quadrupol] -14431.961918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction -7.122894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47562E+00 rms(broyden)= 0.47562E+00
rms(prec ) = 0.48017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
5.8696 2.2855 1.6227 1.6227 0.8026 0.8026 0.5139 0.6868 0.6868 0.5891
0.5891 0.4333 0.4333 0.1226 0.3088 0.3088 0.2738 0.2738 0.2441 0.1935
0.1972 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.52863954
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403231.35363989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50773271
PAW double counting = 61882.14739631 -60257.97337479
entropy T*S EENTRO = -0.02996805
eigenvalues EBANDS = -2308.54520656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89275642 eV
energy without entropy = -410.86278836 energy(sigma->0) = -410.88276706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.1296292E+00 (-0.9672632E-03)
number of electron 674.0000009 magnetization 26.9790027
augmentation part 200.1278517 magnetization 21.6531086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.164851 electrons x Angstroem
Tr[quadrupol] -14432.194662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction -5.814090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47845E+00 rms(broyden)= 0.47845E+00
rms(prec ) = 0.48303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
5.9788 3.0064 2.1831 1.5301 1.5301 0.8111 0.8111 0.8230 0.8230 0.6650
0.6650 0.5622 0.5622 0.4065 0.4065 0.1226 0.3066 0.2805 0.2486 0.2384
0.1934 0.1982 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83740724
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403233.76713121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38947417
PAW double counting = 61878.04930859 -60253.86156428
entropy T*S EENTRO = -0.02981203
eigenvalues EBANDS = -2307.46573244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02238564 eV
energy without entropy = -410.99257361 energy(sigma->0) = -411.01244830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14978
total energy-change (2. order) : 0.5848018E+00 (-0.2180261E-01)
number of electron 674.0000009 magnetization 30.0437317
augmentation part 200.1816113 magnetization 22.2609274
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.003841 electrons x Angstroem
Tr[quadrupol] -14430.906170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.146930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46946E+00 rms(broyden)= 0.46945E+00
rms(prec ) = 0.51071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
6.0684 4.5389 2.2093 1.4857 1.4857 1.0262 1.0262 0.7963 0.7963 0.6401
0.6401 0.5763 0.5763 0.4153 0.4153 0.1226 0.3043 0.2963 0.2670 0.2514
0.2374 0.1934 0.1981 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50536182
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403217.58485105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13188675
PAW double counting = 61939.80991633 -60316.02531188
entropy T*S EENTRO = -0.01994786
eigenvalues EBANDS = -2329.08030229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43758387 eV
energy without entropy = -410.41763601 energy(sigma->0) = -410.43093458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14283
total energy-change (2. order) :-0.5324111E+00 (-0.1063725E-01)
number of electron 674.0000009 magnetization 32.5638180
augmentation part 200.1819607 magnetization 23.3554286
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.048820 electrons x Angstroem
Tr[quadrupol] -14430.495825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 2.013151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54799E+00 rms(broyden)= 0.54798E+00
rms(prec ) = 0.63730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
5.9786 5.6384 2.2717 1.4766 1.4766 1.0878 1.0878 0.7928 0.7928 0.6287
0.6287 0.5854 0.5854 0.4188 0.4188 0.1226 0.3067 0.2986 0.2595 0.2595
0.2358 0.1933 0.1981 0.2058 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66537426
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403213.57523835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97663547
PAW double counting = 61964.57363607 -60340.91435479
entropy T*S EENTRO = -0.01198626
eigenvalues EBANDS = -2335.50972569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96999497 eV
energy without entropy = -410.95800871 energy(sigma->0) = -410.96599955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) :-0.1141651E+00 (-0.4658007E-02)
number of electron 674.0000009 magnetization 28.7875310
augmentation part 200.1901208 magnetization 18.8361209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.089211 electrons x Angstroem
Tr[quadrupol] -14429.929817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 3.678731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60705E+00 rms(broyden)= 0.60705E+00
rms(prec ) = 0.71034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
6.2131 4.5311 2.2468 1.4785 1.4785 1.0794 1.0794 0.7945 0.7945 0.6294
0.6294 0.5836 0.5836 0.4193 0.4193 0.2746 0.1226 0.3291 0.3086 0.2701
0.2598 0.2377 0.1934 0.1981 0.2028 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33079111
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403204.34572226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14387866
PAW double counting = 61968.89887718 -60345.22496299
entropy T*S EENTRO = -0.01130210
eigenvalues EBANDS = -2346.70138394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08416002 eV
energy without entropy = -411.07285792 energy(sigma->0) = -411.08039266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12720
total energy-change (2. order) :-0.4243771E+00 (-0.7600139E-02)
number of electron 674.0000009 magnetization 19.4659121
augmentation part 200.1713576 magnetization 10.6413433
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.018199 electrons x Angstroem
Tr[quadrupol] -14431.333847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.750473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55871E+00 rms(broyden)= 0.55870E+00
rms(prec ) = 0.67486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
7.1307 2.0638 2.0638 2.2388 1.5710 1.5710 1.0700 1.0700 0.7954 0.7954
0.6015 0.6015 0.5970 0.5970 0.4530 0.4530 0.3796 0.3796 0.1226 0.3064
0.2806 0.2483 0.2389 0.1981 0.1934 0.1695 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90180980
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403226.83795783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52719668
PAW double counting = 61939.84364346 -60316.02677831
entropy T*S EENTRO = -0.01317643
eigenvalues EBANDS = -2319.72893880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50853711 eV
energy without entropy = -411.49536068 energy(sigma->0) = -411.50414497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16298
total energy-change (2. order) :-0.4620593E+00 (-0.6481022E-01)
number of electron 674.0000009 magnetization 8.1609258
augmentation part 200.0506073 magnetization 3.6859940
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.393447 electrons x Angstroem
Tr[quadrupol] -14435.405219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004529 eV
added-field ion interaction -15.050321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60034E+00 rms(broyden)= 0.60031E+00
rms(prec ) = 0.69390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
10.3747 2.6472 2.6472 2.1840 1.6238 1.6238 1.1300 1.1300 0.7979 0.7979
0.6720 0.6720 0.5748 0.5748 0.5137 0.5137 0.3990 0.3990 0.1226 0.3060
0.2881 0.2754 0.2483 0.2386 0.1981 0.1934 0.1693 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.59744298
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403288.23947638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88567914
PAW double counting = 61849.64424319 -60225.46125409
entropy T*S EENTRO = -0.02096579
eigenvalues EBANDS = -2244.20192974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97059636 eV
energy without entropy = -411.94963058 energy(sigma->0) = -411.96360777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16289
total energy-change (2. order) :-0.1157456E+01 (-0.5539962E-01)
number of electron 674.0000009 magnetization 8.6361197
augmentation part 199.2359515 magnetization 7.8423171
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.774123 electrons x Angstroem
Tr[quadrupol] -14439.654227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017532 eV
added-field ion interaction -24.992697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89334E+00 rms(broyden)= 0.89039E+00
rms(prec ) = 0.10260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0884
10.3943 2.6578 2.6578 2.1680 1.6010 1.6010 1.1487 1.1487 0.7978 0.7978
0.6749 0.6749 0.5729 0.5729 0.5106 0.5106 0.3980 0.3980 0.1226 0.0525
0.3056 0.2882 0.2752 0.2483 0.2386 0.1981 0.1934 0.1693 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.64206396
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403340.19481909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25059230
PAW double counting = 61760.08673587 -60136.00365523
entropy T*S EENTRO = 0.01781530
eigenvalues EBANDS = -2182.75245002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12805260 eV
energy without entropy = -413.14586790 energy(sigma->0) = -413.13399103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.1264415E+01 (-0.2441826E-02)
number of electron 674.0000009 magnetization 8.1389172
augmentation part 199.2148692 magnetization 7.2685450
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.761825 electrons x Angstroem
Tr[quadrupol] -14438.572090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016979 eV
added-field ion interaction -49.598740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92841E+00 rms(broyden)= 0.92830E+00
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0950
11.1186 2.5563 2.5563 2.1538 1.6903 1.6903 1.1232 1.1232 0.7974 0.7974
0.6842 0.6842 0.5742 0.5742 0.4927 0.4927 0.3651 0.3651 0.3946 0.3946
0.1226 0.3060 0.2855 0.2739 0.2482 0.2386 0.1981 0.1934 0.1694 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.03657345
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403348.97915700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23315268
PAW double counting = 61765.33915623 -60141.23783593
entropy T*S EENTRO = 0.01407757
eigenvalues EBANDS = -2149.62409844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39246713 eV
energy without entropy = -414.40654470 energy(sigma->0) = -414.39715965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12694
total energy-change (2. order) : 0.6656997E+00 (-0.6264621E-02)
number of electron 674.0000009 magnetization 5.1437897
augmentation part 199.4968476 magnetization 3.8952211
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.649912 electrons x Angstroem
Tr[quadrupol] -14437.416272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012357 eV
added-field ion interaction -52.008135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78045E+00 rms(broyden)= 0.78011E+00
rms(prec ) = 0.89963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
12.5800 2.4721 2.4721 2.1304 1.7740 1.7740 1.0724 1.0724 0.7977 0.7977
0.6885 0.6885 0.5699 0.5699 0.4739 0.4739 0.5341 0.4621 0.3992 0.3992
0.1226 0.3059 0.2876 0.2751 0.2484 0.2386 0.1981 0.1934 0.1693 0.1868
0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.63179995
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403322.35864684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21539384
PAW double counting = 61771.83451773 -60147.78682327
entropy T*S EENTRO = 0.00727761
eigenvalues EBANDS = -2173.09595080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72676745 eV
energy without entropy = -413.73404507 energy(sigma->0) = -413.72919333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13863
total energy-change (2. order) :-0.5873655E-01 (-0.1157301E-01)
number of electron 674.0000009 magnetization 2.9898567
augmentation part 200.1089295 magnetization 2.1697223
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.577660 electrons x Angstroem
Tr[quadrupol] -14437.205045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009762 eV
added-field ion interaction -49.673354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52260E+00 rms(broyden)= 0.51971E+00
rms(prec ) = 0.66469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
14.2842 2.4092 2.4092 2.0138 1.8098 1.8098 1.1108 1.1108 0.7981 0.7981
0.7181 0.7181 0.5342 0.5342 0.5546 0.5546 0.5778 0.4107 0.4107 0.3632
0.1226 0.3170 0.2964 0.2699 0.2699 0.2417 0.2417 0.2129 0.1981 0.1934
0.1694 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.96917647
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403298.95619824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20317911
PAW double counting = 61778.69636143 -60154.86088562
entropy T*S EENTRO = 0.00833148
eigenvalues EBANDS = -2198.67113295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78550401 eV
energy without entropy = -413.79383549 energy(sigma->0) = -413.78828117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12511
total energy-change (2. order) :-0.1375925E-01 (-0.3494567E-02)
number of electron 674.0000009 magnetization 2.9930966
augmentation part 200.1447895 magnetization 2.6632606
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.671964 electrons x Angstroem
Tr[quadrupol] -14438.860397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013210 eV
added-field ion interaction -29.714040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42554E+00 rms(broyden)= 0.42540E+00
rms(prec ) = 0.52884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
14.8585 2.3723 2.3723 1.9774 1.9200 1.9200 1.1645 1.1645 0.8123 0.8123
0.7611 0.7611 0.4771 0.4771 0.6151 0.5287 0.5287 0.5292 0.5292 0.3980
0.3980 0.3935 0.1226 0.3088 0.2824 0.2717 0.2487 0.2386 0.1981 0.1934
0.1694 0.1869 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.92504236
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403297.80025605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04676694
PAW double counting = 61789.63740663 -60166.19768208
entropy T*S EENTRO = 0.00354085
eigenvalues EBANDS = -2219.23974622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79926326 eV
energy without entropy = -413.80280411 energy(sigma->0) = -413.80044354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.3485105E+00 (-0.2268034E-02)
number of electron 674.0000009 magnetization 3.3675521
augmentation part 200.1556591 magnetization 3.0686593
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.669430 electrons x Angstroem
Tr[quadrupol] -14438.304785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013110 eV
added-field ion interaction -39.588696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41720E+00 rms(broyden)= 0.41719E+00
rms(prec ) = 0.52373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
16.8177 2.3711 2.3711 2.1405 2.1405 1.7881 1.4006 1.4006 0.8097 0.8097
0.8643 0.8643 0.7009 0.5823 0.5823 0.4758 0.4758 0.5217 0.5217 0.4027
0.4027 0.4025 0.1226 0.3019 0.2975 0.2783 0.2475 0.2381 0.2308 0.1981
0.1934 0.1867 0.1694 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.05048573
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403291.92721081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67608455
PAW double counting = 61806.39467825 -60183.20993942
entropy T*S EENTRO = 0.00201540
eigenvalues EBANDS = -2214.95955177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14777375 eV
energy without entropy = -414.14978915 energy(sigma->0) = -414.14844555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13061
total energy-change (2. order) :-0.5121780E+00 (-0.5282138E-02)
number of electron 674.0000009 magnetization 3.0401471
augmentation part 200.1632771 magnetization 2.6764454
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.703001 electrons x Angstroem
Tr[quadrupol] -14437.615424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014458 eV
added-field ion interaction -47.866474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28779E+00 rms(broyden)= 0.28779E+00
rms(prec ) = 0.33659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
19.5968 2.3643 2.3643 2.1943 2.1943 1.5629 1.5629 1.5180 0.8990 0.8990
0.8063 0.8063 0.4751 0.4751 0.6141 0.6141 0.5995 0.5431 0.5431 0.4294
0.4294 0.3821 0.3821 0.1226 0.3108 0.2814 0.2814 0.2457 0.2386 0.2312
0.1981 0.1934 0.1868 0.1695 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.77136017
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403277.28232123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91770875
PAW double counting = 61855.46977356 -60233.03077431
entropy T*S EENTRO = 0.00132554
eigenvalues EBANDS = -2220.33268853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65995174 eV
energy without entropy = -414.66127728 energy(sigma->0) = -414.66039359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.4917195E+00 (-0.1497448E-02)
number of electron 674.0000009 magnetization 2.8332164
augmentation part 200.1819564 magnetization 2.4723767
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.702204 electrons x Angstroem
Tr[quadrupol] -14437.385547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014426 eV
added-field ion interaction -49.907364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26044E+00 rms(broyden)= 0.26044E+00
rms(prec ) = 0.30617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
20.6929 2.3253 2.3253 2.2500 2.2500 1.5800 1.5800 1.4638 0.9426 0.9426
0.8015 0.8015 0.6500 0.6500 0.4744 0.4744 0.5425 0.5425 0.5684 0.4525
0.4525 0.3855 0.3855 0.1226 0.3116 0.2852 0.2852 0.2467 0.2467 0.2384
0.1934 0.1980 0.2098 0.1869 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.73050242
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403269.20355686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32536527
PAW double counting = 61857.00183222 -60234.79052039
entropy T*S EENTRO = 0.00156650
eigenvalues EBANDS = -2226.04252476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15167128 eV
energy without entropy = -415.15323778 energy(sigma->0) = -415.15219345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.1693441E+00 (-0.6227251E-03)
number of electron 674.0000009 magnetization 2.6251071
augmentation part 200.1900881 magnetization 2.2652210
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.695843 electrons x Angstroem
Tr[quadrupol] -14437.292201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014165 eV
added-field ion interaction -49.455259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23139E+00 rms(broyden)= 0.23139E+00
rms(prec ) = 0.27752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
21.5351 2.1985 2.1985 2.2249 2.2249 1.6750 1.6750 1.4794 1.0280 1.0280
0.8001 0.8001 0.7002 0.7002 0.4693 0.4693 0.5861 0.5431 0.5431 0.5002
0.5002 0.3980 0.3980 0.1226 0.3463 0.3045 0.2801 0.2847 0.2468 0.2386
0.2359 0.1981 0.1934 0.1868 0.1764 0.1693 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.18286811
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403263.96447860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09721887
PAW double counting = 61852.94192746 -60230.80219640
entropy T*S EENTRO = 0.00205963
eigenvalues EBANDS = -2231.60407876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32101536 eV
energy without entropy = -415.32307499 energy(sigma->0) = -415.32170190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.9692981E-01 (-0.6803980E-03)
number of electron 674.0000009 magnetization 2.3394044
augmentation part 200.1864492 magnetization 1.9968047
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.701535 electrons x Angstroem
Tr[quadrupol] -14437.254584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014398 eV
added-field ion interaction -47.766691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18656E+00 rms(broyden)= 0.18656E+00
rms(prec ) = 0.21784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
21.9027 2.0957 2.0957 2.0372 2.0372 1.8925 1.8925 1.6264 1.0785 1.0785
0.8017 0.8017 0.7240 0.7240 0.4697 0.4697 0.5586 0.5586 0.5810 0.5237
0.5237 0.4027 0.4027 0.3747 0.1226 0.3042 0.3042 0.2813 0.2813 0.2447
0.2383 0.2398 0.1981 0.1934 0.1868 0.1694 0.1718 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.87120295
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403258.28147159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90560702
PAW double counting = 61852.59009870 -60230.55279331
entropy T*S EENTRO = 0.00183386
eigenvalues EBANDS = -2238.77808712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41794516 eV
energy without entropy = -415.41977902 energy(sigma->0) = -415.41855645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.1288836E+00 (-0.7810671E-03)
number of electron 674.0000009 magnetization 1.8235701
augmentation part 200.1792099 magnetization 1.5212652
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.709689 electrons x Angstroem
Tr[quadrupol] -14437.114879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014735 eV
added-field ion interaction -48.321876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14345E+00 rms(broyden)= 0.14345E+00
rms(prec ) = 0.16151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
22.2031 2.3688 2.3688 2.2382 1.9913 1.9913 1.6004 1.6004 1.1310 1.1310
0.8076 0.8076 0.7793 0.7793 0.4725 0.4725 0.5981 0.5981 0.5656 0.5656
0.4967 0.4967 0.4064 0.4064 0.3897 0.1226 0.3079 0.2863 0.2840 0.2482
0.2482 0.2380 0.2380 0.1981 0.1934 0.1868 0.1694 0.1725 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.31568152
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403252.84292569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67469878
PAW double counting = 61852.88931648 -60230.94266492
entropy T*S EENTRO = 0.00112775
eigenvalues EBANDS = -2243.46772697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54682873 eV
energy without entropy = -415.54795648 energy(sigma->0) = -415.54720464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.1283900E+00 (-0.8630410E-03)
number of electron 674.0000009 magnetization 1.3756005
augmentation part 200.1764723 magnetization 1.1741358
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.723039 electrons x Angstroem
Tr[quadrupol] -14437.101255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015294 eV
added-field ion interaction -47.073607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11234E+00 rms(broyden)= 0.11234E+00
rms(prec ) = 0.12528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
22.4937 2.7454 2.7454 2.2773 1.9728 1.9728 1.5169 1.5169 1.1847 1.1847
0.8762 0.8762 0.8071 0.8071 0.6518 0.6518 0.4720 0.4720 0.5699 0.5699
0.5372 0.4908 0.4908 0.3950 0.3950 0.1226 0.3330 0.3042 0.2932 0.2806
0.2489 0.2460 0.2389 0.2306 0.1981 0.1934 0.1868 0.1694 0.1723 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.56339072
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403246.82764035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43135454
PAW double counting = 61849.93983349 -60228.06430901
entropy T*S EENTRO = -0.00003446
eigenvalues EBANDS = -2250.54347796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67521871 eV
energy without entropy = -415.67518425 energy(sigma->0) = -415.67520722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.1180802E+00 (-0.9213976E-03)
number of electron 674.0000009 magnetization 1.0735993
augmentation part 200.1902565 magnetization 0.9424526
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.727782 electrons x Angstroem
Tr[quadrupol] -14436.939601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015496 eV
added-field ion interaction -45.210902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87838E-01 rms(broyden)= 0.87830E-01
rms(prec ) = 0.97868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
22.7869 3.1040 3.1040 2.0053 2.0053 2.1139 1.4393 1.4393 1.2315 1.2315
0.9779 0.9779 0.8043 0.8043 0.7000 0.7000 0.4717 0.4717 0.6367 0.5654
0.5654 0.5150 0.5150 0.3962 0.3962 0.1226 0.3344 0.3344 0.3086 0.2839
0.2839 0.2448 0.2448 0.2373 0.2333 0.1981 0.1934 0.1868 0.1694 0.1723
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.42589475
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403237.22224594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18925639
PAW double counting = 61853.32544771 -60231.57268293
entropy T*S EENTRO = 0.00175919
eigenvalues EBANDS = -2261.76639243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79329894 eV
energy without entropy = -415.79505813 energy(sigma->0) = -415.79388534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12602
total energy-change (2. order) :-0.1772218E+00 (-0.1724884E-02)
number of electron 674.0000009 magnetization 1.2959704
augmentation part 199.6385113 magnetization 1.5313765
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.728926 electrons x Angstroem
Tr[quadrupol] -14436.460767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015544 eV
added-field ion interaction -43.107164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57416E+00 rms(broyden)= 0.57174E+00
rms(prec ) = 0.67788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
22.7079 3.0475 3.0475 2.0067 2.0067 1.7236 1.4848 1.4848 1.1299 1.1299
1.1940 1.1940 0.8032 0.8032 0.7088 0.7088 0.4717 0.4717 0.5588 0.5588
0.5833 0.4999 0.4999 0.4040 0.4040 0.3788 0.1226 0.3388 0.3083 0.2832
0.2832 0.2458 0.2458 0.2375 0.2326 0.1981 0.1934 0.1868 0.1694 0.1722
0.1645 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.52958446
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403220.18685772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89111431
PAW double counting = 61869.29333389 -60247.79423229
entropy T*S EENTRO = 0.01018944
eigenvalues EBANDS = -2280.53931712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97052072 eV
energy without entropy = -415.98071016 energy(sigma->0) = -415.97391720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) : 0.3853081E+00 (-0.8655980E-03)
number of electron 674.0000009 magnetization 1.0194254
augmentation part 200.2087886 magnetization 0.9094803
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.674897 electrons x Angstroem
Tr[quadrupol] -14435.906486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013326 eV
added-field ion interaction -37.898356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66176E-01 rms(broyden)= 0.51658E-01
rms(prec ) = 0.54412E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
22.8023 3.2633 3.2633 2.1617 2.1617 2.0167 2.0167 1.3013 1.3013 1.1131
1.1131 0.8033 0.8033 0.8597 0.8597 0.7387 0.7387 0.4720 0.4720 0.5708
0.5708 0.5400 0.4883 0.4883 0.4040 0.4040 0.1226 0.3463 0.3112 0.2940
0.2940 0.2761 0.2484 0.2390 0.2312 0.2264 0.1934 0.1981 0.2063 0.1867
0.1694 0.1724 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.74061123
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403201.22031975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19186826
PAW double counting = 61882.44281511 -60261.07150206
entropy T*S EENTRO = -0.00151934
eigenvalues EBANDS = -2304.49283035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58521257 eV
energy without entropy = -415.58369323 energy(sigma->0) = -415.58470613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12530
total energy-change (2. order) :-0.4285510E+00 (-0.1007200E-02)
number of electron 674.0000009 magnetization 0.6697253
augmentation part 200.2301049 magnetization 0.5881691
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.615432 electrons x Angstroem
Tr[quadrupol] -14434.972677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011081 eV
added-field ion interaction -32.722911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54642E-01 rms(broyden)= 0.54025E-01
rms(prec ) = 0.56434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
23.1024 3.9429 3.0015 2.1967 2.1967 2.0302 2.0302 1.3026 1.3026 1.1235
1.1235 0.8038 0.8038 0.9024 0.9024 0.7366 0.7366 0.4719 0.4719 0.5705
0.5705 0.6107 0.4811 0.4811 0.4522 0.4036 0.4036 0.1226 0.3360 0.2987
0.2983 0.2983 0.2727 0.2495 0.2386 0.2324 0.2218 0.2218 0.1934 0.1981
0.1867 0.1694 0.1724 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.91830113
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403172.29340414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67599981
PAW double counting = 61895.39372273 -60274.15502541
entropy T*S EENTRO = -0.00193062
eigenvalues EBANDS = -2338.37709135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01376353 eV
energy without entropy = -416.01183291 energy(sigma->0) = -416.01311999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.5102638E-01 (-0.2715360E-03)
number of electron 674.0000009 magnetization -0.2285939
augmentation part 200.2399606 magnetization -0.2567574
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.595978 electrons x Angstroem
Tr[quadrupol] -14435.125557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010391 eV
added-field ion interaction -19.241241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48435E-01 rms(broyden)= 0.48407E-01
rms(prec ) = 0.51275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
23.8011 3.8099 2.1155 2.0845 2.0845 1.7739 1.7739 1.1187 1.1187 1.0894
1.0894 0.7869 0.6953 0.6953 0.4183 0.4183 0.6777 0.6777 0.5789 0.5789
0.3969 0.3969 0.3893 0.3492 0.3116 0.3116 0.2373 0.2373 0.2839 0.1704
0.1704 0.1655 0.1728 0.1847 0.1912 0.1974 0.2458 0.2458 0.2374 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.40066071
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403159.98331162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58550696
PAW double counting = 61897.08291207 -60275.87778477
entropy T*S EENTRO = -0.00218236
eigenvalues EBANDS = -2364.09625522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06478991 eV
energy without entropy = -416.06260755 energy(sigma->0) = -416.06406246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11699
total energy-change (2. order) :-0.5336916E-01 (-0.5086745E-03)
number of electron 674.0000009 magnetization -0.3543838
augmentation part 200.2438493 magnetization -0.2112252
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.605254 electrons x Angstroem
Tr[quadrupol] -14434.865361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010717 eV
added-field ion interaction -24.958307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47074E-01 rms(broyden)= 0.47071E-01
rms(prec ) = 0.52699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
24.0063 3.8669 2.3172 2.3172 1.7667 1.7667 1.5236 1.5236 1.1132 1.1132
1.0047 1.0047 0.4156 0.4156 0.6933 0.6933 0.6959 0.6959 0.6045 0.6045
0.4952 0.3947 0.3947 0.3811 0.3135 0.3041 0.2954 0.2954 0.2315 0.2315
0.1708 0.1708 0.1654 0.1728 0.1845 0.1909 0.1974 0.2372 0.2439 0.2439
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.68326854
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403160.66719376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55203240
PAW double counting = 61880.10678708 -60258.72634562
entropy T*S EENTRO = -0.00103480
eigenvalues EBANDS = -2357.89133723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11815907 eV
energy without entropy = -416.11712427 energy(sigma->0) = -416.11781414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.3573992E-01 (-0.3296605E-03)
number of electron 674.0000009 magnetization 0.0308678
augmentation part 200.2394424 magnetization 0.1892779
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.599577 electrons x Angstroem
Tr[quadrupol] -14434.866063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010517 eV
added-field ion interaction -15.779608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37805E-01 rms(broyden)= 0.37804E-01
rms(prec ) = 0.39237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
23.9344 4.3082 2.4952 2.4952 1.7497 1.7497 1.6920 1.6920 1.1250 1.1250
0.9651 0.9651 0.8881 0.4155 0.4155 0.6967 0.6967 0.6656 0.6656 0.5476
0.5476 0.4124 0.4124 0.4118 0.3726 0.3086 0.3086 0.2345 0.2345 0.1698
0.1698 0.1655 0.1727 0.1851 0.1915 0.1973 0.2885 0.2685 0.2384 0.2415
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.86216739
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403153.71708898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50644968
PAW double counting = 61880.06365967 -60258.62461096
entropy T*S EENTRO = -0.00085498
eigenvalues EBANDS = -2374.06928513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15389899 eV
energy without entropy = -416.15304401 energy(sigma->0) = -416.15361399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.6706532E-01 (-0.3407178E-03)
number of electron 674.0000009 magnetization 0.0796524
augmentation part 200.2299386 magnetization 0.1388684
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.575783 electrons x Angstroem
Tr[quadrupol] -14434.325470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009699 eV
added-field ion interaction -13.435474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21078E-01 rms(broyden)= 0.21077E-01
rms(prec ) = 0.21743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
24.0306 5.1509 3.0048 1.7490 1.7490 1.8662 1.8662 1.7179 1.1360 1.1360
0.9920 0.9920 1.0142 0.4207 0.4207 0.7111 0.7111 0.6644 0.6644 0.5674
0.5674 0.5130 0.4077 0.4077 0.3855 0.3391 0.3132 0.3132 0.2341 0.2341
0.1701 0.1701 0.1655 0.1728 0.1850 0.1914 0.1974 0.2778 0.2608 0.2382
0.2403 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20711952
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403144.74009555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44084504
PAW double counting = 61885.90399526 -60264.42528718
entropy T*S EENTRO = -0.00141521
eigenvalues EBANDS = -2385.43179051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22096431 eV
energy without entropy = -416.21954910 energy(sigma->0) = -416.22049257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.3811245E-01 (-0.2234344E-03)
number of electron 674.0000009 magnetization -0.0289847
augmentation part 200.2300945 magnetization -0.0026448
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.558128 electrons x Angstroem
Tr[quadrupol] -14433.617194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009113 eV
added-field ion interaction -18.019252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15206E-01 rms(broyden)= 0.15205E-01
rms(prec ) = 0.15675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
24.1339 6.0473 3.1356 2.0686 2.0686 1.7522 1.7522 1.1261 1.1261 1.1644
1.1644 0.9893 0.9893 0.4158 0.4158 0.7372 0.7372 0.6399 0.6399 0.6713
0.6713 0.6258 0.4026 0.4026 0.4453 0.3937 0.3247 0.3247 0.3073 0.2344
0.2344 0.1695 0.1695 0.1655 0.1727 0.1851 0.1914 0.1974 0.2860 0.2476
0.2476 0.2385 0.2396 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.62392700
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403136.82757693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39140646
PAW double counting = 61887.77555243 -60266.29257977
entropy T*S EENTRO = -0.00155167
eigenvalues EBANDS = -2388.75391861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25907676 eV
energy without entropy = -416.25752509 energy(sigma->0) = -416.25855953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11134
total energy-change (2. order) :-0.4370231E-01 (-0.1326187E-03)
number of electron 674.0000009 magnetization 0.0753212
augmentation part 200.2333840 magnetization 0.1083463
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.550225 electrons x Angstroem
Tr[quadrupol] -14433.230172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008857 eV
added-field ion interaction -19.405783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13399E-01 rms(broyden)= 0.13398E-01
rms(prec ) = 0.13847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
15.5078 5.9821 2.5823 2.0033 2.0033 1.9917 1.4300 1.4300 1.0788 1.0788
0.8346 0.8346 0.7050 0.6511 0.6511 0.6042 0.6042 0.6343 0.3126 0.3126
0.4700 0.3821 0.1307 0.3443 0.3443 0.3293 0.1635 0.1690 0.1737 0.1887
0.1971 0.1971 0.3036 0.2887 0.2887 0.2227 0.2426 0.2426 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.23765284
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403131.01306356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33517026
PAW double counting = 61887.88856578 -60266.41752820
entropy T*S EENTRO = -0.00157473
eigenvalues EBANDS = -2393.15766577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30277907 eV
energy without entropy = -416.30120433 energy(sigma->0) = -416.30225416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12029
total energy-change (2. order) :-0.6785431E-01 (-0.2061960E-03)
number of electron 674.0000009 magnetization 0.1250638
augmentation part 200.2370956 magnetization 0.1229606
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.543639 electrons x Angstroem
Tr[quadrupol] -14431.832884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008646 eV
added-field ion interaction -38.637763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15768E-01 rms(broyden)= 0.15767E-01
rms(prec ) = 0.21038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
16.3875 6.4095 2.0343 2.0343 2.5517 2.2578 1.2880 1.2880 1.1719 1.1719
0.8441 0.8441 0.8894 0.6603 0.6603 0.6071 0.6071 0.6109 0.5181 0.3145
0.3145 0.4418 0.1242 0.3519 0.3519 0.3478 0.1636 0.1687 0.1733 0.1892
0.1979 0.1979 0.3152 0.3031 0.2814 0.2814 0.2200 0.2410 0.2410 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.00588324
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403123.93497101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27360387
PAW double counting = 61891.13901318 -60269.68636033
entropy T*S EENTRO = -0.00149025
eigenvalues EBANDS = -2380.99197640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37063338 eV
energy without entropy = -416.36914312 energy(sigma->0) = -416.37013663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.4481007E-01 (-0.6323612E-04)
number of electron 674.0000009 magnetization 0.0641987
augmentation part 200.2365942 magnetization 0.0432312
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.542421 electrons x Angstroem
Tr[quadrupol] -14431.473200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008608 eV
added-field ion interaction -43.406381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10236E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.13121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
16.6341 7.3607 2.0214 2.0214 2.5717 2.4718 1.7081 1.3375 1.3375 1.0071
1.0071 0.8486 0.8486 0.6500 0.6500 0.6059 0.6059 0.6041 0.6041 0.2970
0.2970 0.4813 0.1226 0.3964 0.3513 0.3513 0.3396 0.1637 0.1691 0.1749
0.1862 0.2010 0.2010 0.3000 0.3000 0.2211 0.2426 0.2426 0.2482 0.2482
0.2835 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.23730416
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403122.12878426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23119350
PAW double counting = 61891.75879910 -60270.31382012
entropy T*S EENTRO = -0.00151484
eigenvalues EBANDS = -2378.02428531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41544344 eV
energy without entropy = -416.41392861 energy(sigma->0) = -416.41493850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.2698427E-01 (-0.3134850E-04)
number of electron 674.0000009 magnetization 0.0682468
augmentation part 200.2354127 magnetization 0.0549028
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.545756 electrons x Angstroem
Tr[quadrupol] -14431.393340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008714 eV
added-field ion interaction -45.301580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52766E-02 rms(broyden)= 0.52761E-02
rms(prec ) = 0.56942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
16.7890 8.8183 2.6035 2.5271 1.9399 1.9399 1.6733 1.4796 1.4796 0.9887
0.9887 0.8520 0.8520 0.7176 0.7176 0.5912 0.5912 0.6038 0.6038 0.5627
0.3099 0.3099 0.4171 0.1035 0.3714 0.3442 0.3321 0.3321 0.1641 0.1691
0.1750 0.3048 0.1862 0.1989 0.2039 0.2914 0.2847 0.2214 0.2711 0.2413
0.2413 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.34199830
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403122.86401078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20839514
PAW double counting = 61890.30066836 -60268.85575959
entropy T*S EENTRO = -0.00155012
eigenvalues EBANDS = -2375.39783336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44242772 eV
energy without entropy = -416.44087760 energy(sigma->0) = -416.44191101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9762
total energy-change (2. order) :-0.8847852E-02 (-0.1529094E-04)
number of electron 674.0000009 magnetization 0.0772633
augmentation part 200.2349570 magnetization 0.0629150
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.548098 electrons x Angstroem
Tr[quadrupol] -14431.391378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008789 eV
added-field ion interaction -45.495961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45171E-02 rms(broyden)= 0.45168E-02
rms(prec ) = 0.49777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
16.9157 9.8303 2.6148 2.5688 1.8738 1.8738 1.6871 1.6871 1.6191 0.9596
0.9596 0.8316 0.8316 0.7888 0.7888 0.6206 0.6206 0.5888 0.5888 0.5859
0.3021 0.3021 0.1039 0.4338 0.4166 0.3601 0.3601 0.3422 0.1641 0.1690
0.1745 0.1863 0.1981 0.2149 0.2149 0.3008 0.3008 0.2827 0.2827 0.2652
0.2421 0.2421 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.14754296
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403123.47413477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20527804
PAW double counting = 61889.29871378 -60267.85076560
entropy T*S EENTRO = -0.00153278
eigenvalues EBANDS = -2374.60204152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45127557 eV
energy without entropy = -416.44974279 energy(sigma->0) = -416.45076464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9186
total energy-change (2. order) :-0.3942956E-02 (-0.8037890E-05)
number of electron 674.0000009 magnetization 0.0518229
augmentation part 200.2350085 magnetization 0.0361527
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.550403 electrons x Angstroem
Tr[quadrupol] -14431.481297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008863 eV
added-field ion interaction -44.045131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45281E-02 rms(broyden)= 0.45279E-02
rms(prec ) = 0.53700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
12.9991 7.2909 2.6694 2.6694 2.0820 2.0820 1.7497 1.4610 0.8006 0.8006
0.7841 0.7841 0.7165 0.7165 0.7294 0.6256 0.6256 0.3348 0.3348 0.5463
0.0793 0.4216 0.4216 0.3598 0.3353 0.1642 0.1712 0.1712 0.1880 0.1880
0.2079 0.3100 0.2897 0.2897 0.2775 0.2337 0.2337 0.2498 0.2498 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.59829863
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403124.10724068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20538543
PAW double counting = 61888.40636780 -60266.95664269
entropy T*S EENTRO = -0.00153137
eigenvalues EBANDS = -2375.42551997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45521852 eV
energy without entropy = -416.45368715 energy(sigma->0) = -416.45470807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8139
total energy-change (2. order) :-0.2492876E-02 (-0.4080582E-05)
number of electron 674.0000009 magnetization 0.0075624
augmentation part 200.2354020 magnetization -0.0031523
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.553878 electrons x Angstroem
Tr[quadrupol] -14431.511286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008975 eV
added-field ion interaction -44.323212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35301E-02 rms(broyden)= 0.35299E-02
rms(prec ) = 0.44819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
13.9502 7.2675 2.7108 2.7108 2.0366 2.0366 1.8893 1.4345 0.8168 0.8168
0.9044 0.9044 0.7330 0.7330 0.7285 0.6518 0.6518 0.3387 0.3387 0.5655
0.4798 0.0773 0.4175 0.3617 0.3519 0.3337 0.1642 0.1712 0.1712 0.1889
0.1889 0.2074 0.3010 0.3010 0.2847 0.2742 0.2495 0.2495 0.2336 0.2336
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.32010565
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403124.98551991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20550435
PAW double counting = 61887.65705113 -60266.21020120
entropy T*S EENTRO = -0.00153503
eigenvalues EBANDS = -2374.26878072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45771140 eV
energy without entropy = -416.45617637 energy(sigma->0) = -416.45719972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7792
total energy-change (2. order) :-0.1517339E-02 (-0.3601782E-05)
number of electron 674.0000009 magnetization -0.0125036
augmentation part 200.2357737 magnetization -0.0140532
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.557771 electrons x Angstroem
Tr[quadrupol] -14431.464940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009102 eV
added-field ion interaction -46.298878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23474E-02 rms(broyden)= 0.23470E-02
rms(prec ) = 0.30433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
14.6012 7.2604 3.1003 2.5928 1.9556 1.9556 2.2716 1.3438 1.1046 0.7966
0.7966 0.9480 0.7745 0.7745 0.7242 0.6980 0.6980 0.6096 0.3330 0.3330
0.5351 0.0809 0.4113 0.4113 0.3617 0.3361 0.3341 0.1642 0.1711 0.1711
0.1888 0.1888 0.3160 0.2068 0.2850 0.2850 0.2725 0.2492 0.2492 0.2331
0.2367 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.34431319
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403125.98072427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20572259
PAW double counting = 61886.86197292 -60265.41653822
entropy T*S EENTRO = -0.00153291
eigenvalues EBANDS = -2371.29810637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45922874 eV
energy without entropy = -416.45769583 energy(sigma->0) = -416.45871777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7371
total energy-change (2. order) :-0.1033763E-02 (-0.2283058E-05)
number of electron 674.0000009 magnetization -0.0108437
augmentation part 200.2358099 magnetization -0.0081454
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.561083 electrons x Angstroem
Tr[quadrupol] -14431.413013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009210 eV
added-field ion interaction -48.247838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20496E-02 rms(broyden)= 0.20493E-02
rms(prec ) = 0.25669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
14.9539 7.2563 3.5317 2.4783 2.4783 1.9845 1.9845 1.4427 1.4427 0.8302
0.8302 0.8416 0.8416 0.7222 0.7222 0.7013 0.6801 0.6411 0.6411 0.3285
0.3285 0.4501 0.0812 0.4102 0.3618 0.3491 0.3363 0.1642 0.1711 0.1711
0.1894 0.1894 0.3174 0.3161 0.2049 0.2852 0.2852 0.2713 0.2491 0.2491
0.2350 0.2350 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.39524490
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403126.93036791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20659813
PAW double counting = 61886.38353507 -60264.93833660
entropy T*S EENTRO = -0.00153219
eigenvalues EBANDS = -2368.40106821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46026250 eV
energy without entropy = -416.45873031 energy(sigma->0) = -416.45975177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6801
total energy-change (2. order) :-0.7338737E-03 (-0.1336930E-05)
number of electron 674.0000009 magnetization 0.0072810
augmentation part 200.2357358 magnetization 0.0094112
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.562836 electrons x Angstroem
Tr[quadrupol] -14431.342546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009268 eV
added-field ion interaction -50.077953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16493E-02 rms(broyden)= 0.16489E-02
rms(prec ) = 0.19511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
14.9453 7.5253 3.6618 2.4990 2.4990 1.9476 1.9476 1.4441 1.4441 0.9478
0.9478 0.8039 0.8039 0.7626 0.7626 0.7081 0.6828 0.6653 0.6653 0.3266
0.3266 0.0785 0.4571 0.4148 0.3840 0.1644 0.1712 0.1734 0.1859 0.1859
0.3492 0.3492 0.3330 0.2067 0.2175 0.3073 0.3073 0.2816 0.2816 0.2684
0.2491 0.2491 0.2398 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.56507179
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403127.42723344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20723383
PAW double counting = 61886.33148474 -60264.88640635
entropy T*S EENTRO = -0.00153864
eigenvalues EBANDS = -2366.07527263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46099638 eV
energy without entropy = -416.45945773 energy(sigma->0) = -416.46048350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6757
total energy-change (2. order) :-0.4437282E-03 (-0.8758373E-06)
number of electron 674.0000009 magnetization 0.0020384
augmentation part 200.2356262 magnetization 0.0002125
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.563735 electrons x Angstroem
Tr[quadrupol] -14431.347520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009297 eV
added-field ion interaction -50.157901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14524E-02 rms(broyden)= 0.14519E-02
rms(prec ) = 0.16688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
10.9836 4.4192 3.3842 2.1643 2.1643 2.3946 2.2065 1.0487 1.0487 0.9364
0.9364 0.7752 0.7752 0.7494 0.7494 0.6254 0.6254 0.3586 0.3586 0.5149
0.0691 0.4093 0.1299 0.3709 0.3709 0.1640 0.1640 0.1806 0.1806 0.1969
0.3361 0.3232 0.3048 0.3048 0.2812 0.2728 0.2312 0.2402 0.2491 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.48509432
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403127.68873177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20759715
PAW double counting = 61886.36747164 -60264.92201083
entropy T*S EENTRO = -0.00153468
eigenvalues EBANDS = -2365.73499026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46144010 eV
energy without entropy = -416.45990542 energy(sigma->0) = -416.46092854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4953
total energy-change (2. order) :-0.1705822E-03 (-0.2944314E-06)
number of electron 674.0000009 magnetization 0.0014985
augmentation part 200.2356727 magnetization 0.0007115
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.564713 electrons x Angstroem
Tr[quadrupol] -14431.357922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009330 eV
added-field ion interaction -50.244881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13050E-02 rms(broyden)= 0.13045E-02
rms(prec ) = 0.15080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
11.0075 4.5080 3.3901 2.1278 2.1278 2.3789 2.3789 1.2090 1.1291 1.1291
0.7991 0.7991 0.7813 0.7813 0.7460 0.6778 0.6778 0.3510 0.3510 0.4970
0.0684 0.1307 0.3995 0.3995 0.3836 0.3743 0.3384 0.1640 0.1640 0.1806
0.1806 0.1912 0.3200 0.3008 0.3061 0.2813 0.2726 0.2314 0.2490 0.2403
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.39808178
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403127.97656655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20791112
PAW double counting = 61886.19405098 -60264.74784820
entropy T*S EENTRO = -0.00153322
eigenvalues EBANDS = -2365.36137092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46161069 eV
energy without entropy = -416.46007746 energy(sigma->0) = -416.46109961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5889
total energy-change (2. order) :-0.1584825E-03 (-0.3499074E-06)
number of electron 674.0000009 magnetization 0.0007621
augmentation part 200.2356827 magnetization 0.0001206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.564037 electrons x Angstroem
Tr[quadrupol] -14432.737155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009307 eV
added-field ion interaction -23.258681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19254E-02 rms(broyden)= 0.19249E-02
rms(prec ) = 0.27150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
11.2292 5.5767 3.4387 2.4479 2.4479 1.8129 1.8129 1.3089 1.3089 1.2141
0.8191 0.8191 0.8466 0.8466 0.7607 0.7052 0.5912 0.5912 0.4072 0.4072
0.5312 0.0426 0.4259 0.4039 0.3692 0.1377 0.3385 0.1630 0.1636 0.1801
0.1801 0.1911 0.3210 0.3063 0.3034 0.2936 0.2821 0.2724 0.2314 0.2405
0.2484 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.38430374
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.28465440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20799030
PAW double counting = 61886.08967297 -60264.64293708
entropy T*S EENTRO = -0.00152370
eigenvalues EBANDS = -2392.04028532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46176917 eV
energy without entropy = -416.46024547 energy(sigma->0) = -416.46126127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3835
total energy-change (2. order) :-0.2630005E-04 (-0.7582619E-07)
number of electron 674.0000009 magnetization -0.0035113
augmentation part 200.2356392 magnetization -0.0038799
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.564488 electrons x Angstroem
Tr[quadrupol] -14433.426613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009322 eV
added-field ion interaction -9.803463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12335E-02 rms(broyden)= 0.12330E-02
rms(prec ) = 0.15653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
11.2140 5.7068 3.5666 2.4976 2.4976 1.8760 1.8760 1.7404 1.2404 1.0733
0.8215 0.8215 0.9128 0.9128 0.7499 0.7499 0.5980 0.5980 0.4013 0.4013
0.5407 0.0298 0.4635 0.4033 0.4033 0.1380 0.3622 0.1634 0.1634 0.1801
0.1801 0.1911 0.3386 0.3214 0.2297 0.3044 0.2984 0.2928 0.2811 0.2724
0.2413 0.2475 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83950707
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.40680733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20789252
PAW double counting = 61886.05992896 -60264.61299059
entropy T*S EENTRO = -0.00152764
eigenvalues EBANDS = -2405.37346278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46179547 eV
energy without entropy = -416.46026783 energy(sigma->0) = -416.46128626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5645
total energy-change (2. order) :-0.4206274E-04 (-0.1801321E-06)
number of electron 674.0000009 magnetization -0.0050104
augmentation part 200.2356007 magnetization -0.0045434
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.565901 electrons x Angstroem
Tr[quadrupol] -14433.693988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009369 eV
added-field ion interaction -4.762669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13622E-02 rms(broyden)= 0.13617E-02
rms(prec ) = 0.16544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
11.2063 5.6649 3.9367 2.5619 2.5619 1.8507 1.8507 2.0082 1.1476 1.1476
0.8348 0.8348 0.9216 0.9216 0.8124 0.8124 0.6381 0.5714 0.5714 0.4061
0.4061 0.0175 0.4975 0.4306 0.4013 0.3661 0.1446 0.1590 0.1645 0.1722
0.1839 0.1839 0.3397 0.2087 0.3176 0.3176 0.2994 0.2994 0.2809 0.2721
0.2499 0.2407 0.2417 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88025492
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.58843881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20766644
PAW double counting = 61886.01232031 -60264.56558780
entropy T*S EENTRO = -0.00153163
eigenvalues EBANDS = -2410.23218527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46183753 eV
energy without entropy = -416.46030590 energy(sigma->0) = -416.46132699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1446846E-04 (-0.7823144E-07)
number of electron 674.0000009 magnetization -0.0035942
augmentation part 200.2356022 magnetization -0.0027515
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.566881 electrons x Angstroem
Tr[quadrupol] -14433.788778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009401 eV
added-field ion interaction -3.079550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14798E-02 rms(broyden)= 0.14793E-02
rms(prec ) = 0.18662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
8.6839 4.4959 4.0398 2.4238 2.4238 2.2209 1.2300 1.2300 1.1215 1.0450
0.7097 0.7097 0.8950 0.8170 0.6822 0.0112 0.5987 0.5715 0.5715 0.3442
0.3442 0.4457 0.4180 0.1338 0.1635 0.1703 0.1840 0.1840 0.3644 0.2143
0.3343 0.3271 0.3118 0.3118 0.2974 0.2728 0.2547 0.2434 0.2434 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56334150
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.73430636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20760861
PAW double counting = 61886.00435421 -60264.55789738
entropy T*S EENTRO = -0.00153151
eigenvalues EBANDS = -2411.76908539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46185200 eV
energy without entropy = -416.46032049 energy(sigma->0) = -416.46134150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2525170E-04 (-0.6928130E-07)
number of electron 674.0000009 magnetization -0.0034825
augmentation part 200.2355904 magnetization -0.0030561
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.567163 electrons x Angstroem
Tr[quadrupol] -14433.791605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009411 eV
added-field ion interaction -3.081080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11982E-02 rms(broyden)= 0.11976E-02
rms(prec ) = 0.14453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
8.7902 4.5846 4.2724 2.5115 2.5115 2.1836 1.2647 1.2647 1.1223 1.0556
0.6905 0.6905 0.9396 0.8355 0.6579 0.6366 0.6366 0.0115 0.5446 0.5446
0.3595 0.3595 0.4024 0.1416 0.1597 0.1665 0.1773 0.1857 0.3644 0.3273
0.3273 0.2129 0.3298 0.3149 0.3081 0.2977 0.2716 0.2528 0.2442 0.2442
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56180182
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.78260319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20758524
PAW double counting = 61886.04375454 -60264.59743185
entropy T*S EENTRO = -0.00153242
eigenvalues EBANDS = -2411.71906520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46182675 eV
energy without entropy = -416.46029433 energy(sigma->0) = -416.46131594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.4804650E-05 (-0.2233397E-07)
number of electron 674.0000009 magnetization -0.0034825
augmentation part 200.2355904 magnetization -0.0030561
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.567520 electrons x Angstroem
Tr[quadrupol] -14433.795451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009423 eV
added-field ion interaction -3.083021 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55984872
Ewald energy TEWEN = 353094.87503101
-Hartree energ DENC = -403128.84618560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20764335
PAW double counting = 61886.04408417 -60264.59770326
entropy T*S EENTRO = -0.00153081
eigenvalues EBANDS = -2411.65365244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46183155 eV
energy without entropy = -416.46030074 energy(sigma->0) = -416.46132128
--------------------------------------------------------------------------------------------------------
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 -73.6439 2 -73.6344 3 -73.6380 4 -73.6420 5 -73.6458
6 -73.6447 7 -73.6436 8 -73.6496 9 -73.6495 10 -73.6335
11 -73.6430 12 -73.6312 13 -73.6458 14 -73.6360 15 -73.6494
16 -73.6402 17 -74.1555 18 -74.1688 19 -74.1563 20 -74.1568
21 -74.1511 22 -74.1688 23 -74.1583 24 -74.1772 25 -74.1616
26 -74.1551 27 -74.1588 28 -74.1548 29 -74.1639 30 -74.1609
31 -74.1602 32 -74.1711 33 -74.1965 34 -74.1562 35 -74.1826
36 -74.1638 37 -74.1490 38 -74.1474 39 -74.1541 40 -74.1556
41 -74.1635 42 -74.1560 43 -74.1613 44 -74.1589 45 -74.1481
46 -74.1576 47 -74.1774 48 -74.1464 49 -73.7054 50 -73.6130
51 -73.6676 52 -73.6317 53 -73.6839 54 -73.6233 55 -73.6575
56 -73.6461 57 -73.6372 58 -73.6441 59 -73.6396 60 -73.6412
61 -73.6590 62 -73.6651 63 -73.6352 64 -73.6475 65 -40.8572
66 -40.7507 67 -39.6228 68 -40.0146 69 -76.3614 70 -76.0834
71 -77.6580 72 -77.4194 73 -95.5047
E-fermi : 0.0080 XC(G=0): -5.1462 alpha+bet : -5.3884
Fermi energy: 0.0079720530
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.0142 1.00000
3 -21.4437 1.00000
4 -20.7116 1.00000
5 -11.3274 1.00000
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321 -0.1213 1.00079
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325 0.0391 0.07011
326 0.0427 0.04226
327 0.0465 0.01766
328 0.0469 0.01552
329 0.0493 0.00360
330 0.0539 -0.01455
331 0.0555 -0.01913
332 0.0564 -0.02143
333 0.0640 -0.03355
334 0.0653 -0.03443
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336 0.1088 -0.00758
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399 4.4971 0.00000
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402 4.6609 0.00000
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405 4.8106 0.00000
406 5.2721 0.00000
407 5.3721 0.00000
408 5.4996 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70221
E6 (eV) : -19.9349
E8 (eV) : -17.7673
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388680.96022387917.99392************ -534.76464 -170.78656 58.20815
Hartree399037.26015398435.49094************ -325.72431 -141.30069 76.01223
E(xc) -2991.44458 -2992.01252 -3010.63881 -0.82963 -0.12228 -0.03118
Local ************************805643.25869 837.84939 307.02356 -139.92366
n-local 304.85555 303.90417 241.31965 -0.47854 0.40576 -0.64121
augment 3336.10476 3335.72027 3452.59490 0.77597 -0.01513 -0.04939
Kinetic 9854.95750 9846.06057 10197.58396 22.31396 1.45071 4.91722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67563 -39.61728 -26.67683 0.02496 0.02091 -0.01737
-------------------------------------------------------------------------------------
Total -64.72772 -62.08487 7.14505 -0.83285 -3.32372 -1.52520
in kB -33.53265 -32.16350 3.70154 -0.43146 -1.72188 -0.79014
external pressure = -20.66 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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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+01 0.299E+00 0.287E+04 -.109E+01 -.308E+00 -.287E+04 -.551E-02 0.907E-02 -.107E+01 -.421E-03 0.789E-03 -.171E-01
-.851E-01 -.210E+01 0.287E+04 0.786E-01 0.210E+01 -.286E+04 0.110E-01 -.198E-02 -.103E+01 -.975E-03 0.109E-02 -.165E-01
0.977E-01 -.627E+00 0.287E+04 -.120E+00 0.656E+00 -.287E+04 0.255E-01 -.313E-01 -.101E+01 -.321E-03 0.572E-03 -.172E-01
-.103E+01 -.123E+01 0.287E+04 0.102E+01 0.122E+01 -.287E+04 0.201E-01 0.662E-02 -.993E+00 0.949E-03 0.637E-03 -.168E-01
0.622E+00 -.120E+01 0.288E+04 -.625E+00 0.123E+01 -.288E+04 0.525E-02 -.303E-01 -.103E+01 -.374E-03 -.317E-03 -.173E-01
-.108E+01 0.107E+01 0.287E+04 0.109E+01 -.109E+01 -.287E+04 -.200E-02 0.179E-01 -.106E+01 0.318E-03 0.222E-03 -.158E-01
-.380E+00 0.180E+01 0.287E+04 0.388E+00 -.178E+01 -.287E+04 -.107E-01 -.171E-01 -.103E+01 0.781E-03 -.113E-02 -.168E-01
-.115E+00 0.990E+00 0.287E+04 0.118E+00 -.100E+01 -.287E+04 -.362E-02 0.110E-01 -.989E+00 0.156E-02 0.405E-03 -.167E-01
0.108E+01 0.126E+01 0.287E+04 -.108E+01 -.125E+01 -.287E+04 0.522E-02 -.107E-01 -.102E+01 0.410E-03 -.110E-03 -.171E-01
0.227E+00 -.221E+01 0.106E+04 -.235E+00 0.222E+01 -.106E+04 0.985E-02 -.137E-01 -.374E+00 0.123E-02 0.882E-03 -.303E-01
-.245E+01 0.499E+00 0.107E+04 0.246E+01 -.463E+00 -.107E+04 -.580E-02 -.341E-01 -.422E+00 -.345E-03 -.201E-02 -.300E-01
-.282E+01 -.325E+01 0.107E+04 0.284E+01 0.327E+01 -.107E+04 -.126E-01 -.197E-01 -.386E+00 0.764E-03 -.760E-03 -.307E-01
0.381E+01 0.101E+01 0.107E+04 -.380E+01 -.972E+00 -.107E+04 -.558E-02 -.348E-01 -.333E+00 -.424E-04 -.393E-03 -.295E-01
-.839E-01 0.106E+01 0.106E+04 0.868E-01 -.107E+01 -.106E+04 -.300E-02 0.114E-01 -.389E+00 0.233E-02 0.161E-02 -.297E-01
0.367E+01 0.462E+01 0.106E+04 -.358E+01 -.459E+01 -.106E+04 -.908E-01 -.234E-01 -.464E+00 0.977E-03 0.489E-03 -.290E-01
0.177E+00 -.247E+01 0.106E+04 -.150E+00 0.248E+01 -.106E+04 -.284E-01 -.149E-01 -.359E+00 -.629E-03 0.157E-02 -.295E-01
0.458E+00 0.257E+01 0.106E+04 -.390E+00 -.255E+01 -.106E+04 -.661E-01 -.143E-01 -.458E+00 -.166E-02 0.115E-03 -.290E-01
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-.425E+00 -.596E+01 0.107E+04 0.421E+00 0.594E+01 -.107E+04 0.866E-02 0.192E-01 -.358E+00 -.129E-02 -.445E-03 -.297E-01
0.226E+01 0.896E+00 0.108E+04 -.227E+01 -.893E+00 -.108E+04 0.125E-01 0.320E-02 -.317E+00 0.417E-03 -.130E-02 -.291E-01
0.285E+01 -.497E+01 0.107E+04 -.286E+01 0.495E+01 -.107E+04 0.152E-01 0.176E-01 -.355E+00 -.699E-03 0.123E-02 -.294E-01
-.318E+01 0.408E+01 0.106E+04 0.315E+01 -.408E+01 -.106E+04 0.298E-01 0.736E-02 -.406E+00 -.886E-03 -.955E-03 -.287E-01
-.300E-01 0.631E+00 0.106E+04 0.208E-02 -.651E+00 -.106E+04 0.307E-01 0.182E-01 -.421E+00 0.593E-03 0.174E-02 -.290E-01
-.368E+00 0.608E+01 0.106E+04 0.331E+00 -.609E+01 -.106E+04 0.410E-01 0.185E-01 -.401E+00 0.158E-02 -.585E-03 -.287E-01
-.401E-01 -.302E+01 0.105E+04 0.383E-01 0.294E+01 -.105E+04 0.433E-02 0.821E-01 -.492E+00 -.229E-02 0.175E-02 -.290E-01
0.107E+02 0.181E+02 -.751E+03 -.106E+02 -.181E+02 0.751E+03 -.627E-01 -.842E-02 0.227E+00 0.181E-02 -.283E-03 -.165E-01
0.154E+02 -.560E+01 -.736E+03 -.155E+02 0.560E+01 0.736E+03 0.214E-01 0.138E-01 0.368E+00 0.785E-03 -.605E-03 -.174E-01
0.981E+01 0.948E+01 -.774E+03 -.982E+01 -.948E+01 0.773E+03 0.984E-02 0.169E-02 0.353E+00 -.358E-04 -.306E-03 -.174E-01
0.187E+01 -.416E+01 -.768E+03 -.190E+01 0.414E+01 0.768E+03 0.325E-01 0.279E-01 0.410E+00 0.554E-03 -.129E-02 -.181E-01
0.226E+01 0.144E+02 -.782E+03 -.225E+01 -.145E+02 0.782E+03 -.671E-02 0.257E-01 0.371E+00 0.228E-02 0.230E-02 -.176E-01
-.439E+01 -.567E+01 -.784E+03 0.439E+01 0.567E+01 0.784E+03 0.226E-02 0.292E-02 0.405E+00 0.162E-02 0.114E-02 -.181E-01
0.268E+01 0.612E+01 -.785E+03 -.269E+01 -.615E+01 0.785E+03 0.753E-02 0.306E-01 0.386E+00 0.976E-03 0.226E-02 -.175E-01
0.692E+01 -.616E+01 -.776E+03 -.691E+01 0.622E+01 0.776E+03 -.144E-01 -.629E-01 0.413E+00 0.110E-02 0.206E-02 -.184E-01
-.166E+02 -.850E+01 -.744E+03 0.166E+02 0.848E+01 0.744E+03 -.293E-02 0.218E-01 0.345E+00 -.837E-03 -.326E-02 -.171E-01
-.869E+01 0.156E+02 -.741E+03 0.875E+01 -.156E+02 0.741E+03 -.805E-01 0.196E-01 0.373E+00 -.105E-03 -.189E-02 -.164E-01
-.132E+01 -.950E+01 -.716E+03 0.134E+01 0.950E+01 0.716E+03 -.226E-01 -.690E-02 0.277E+00 -.505E-03 -.263E-02 -.162E-01
-.105E+02 0.619E+01 -.770E+03 0.105E+02 -.629E+01 0.769E+03 -.212E-01 0.114E+00 0.444E+00 -.168E-02 -.172E-02 -.175E-01
-.660E+01 -.160E+02 -.755E+03 0.659E+01 0.162E+02 0.754E+03 0.156E-01 -.127E+00 0.509E+00 -.112E-02 0.306E-04 -.173E-01
-.157E+01 -.154E+01 -.789E+03 0.156E+01 0.155E+01 0.789E+03 0.117E-01 0.183E-02 0.356E+00 -.205E-02 0.171E-02 -.177E-01
0.419E+01 -.190E+02 -.769E+03 -.420E+01 0.190E+02 0.769E+03 0.131E-01 0.281E-01 0.302E+00 -.160E-02 0.886E-03 -.174E-01
-.332E+01 0.673E+01 -.785E+03 0.333E+01 -.673E+01 0.785E+03 -.149E-01 0.600E-02 0.376E+00 -.121E-02 0.168E-02 -.177E-01
0.180E+02 0.610E+02 -.241E+04 -.184E+02 -.618E+02 0.241E+04 0.381E+00 0.747E+00 0.227E+01 0.174E-02 -.104E-02 0.199E-01
0.256E+02 0.607E+02 -.261E+04 -.256E+02 -.609E+02 0.261E+04 0.187E-01 0.233E+00 0.898E+00 0.307E-02 0.351E-02 0.157E-01
0.688E+02 0.548E+02 -.251E+04 -.693E+02 -.556E+02 0.251E+04 0.538E+00 0.766E+00 0.225E+01 0.319E-02 -.263E-03 0.154E-01
-.130E+02 0.683E+02 -.259E+04 0.131E+02 -.684E+02 0.258E+04 -.337E-01 0.956E-01 0.789E+00 -.173E-03 0.370E-02 0.168E-01
0.231E+02 -.823E+02 -.246E+04 -.228E+02 0.831E+02 0.246E+04 -.302E+00 -.781E+00 0.189E+01 0.150E-02 -.277E-02 0.163E-01
0.104E+02 -.236E+02 -.263E+04 -.105E+02 0.237E+02 0.263E+04 0.614E-01 -.443E-01 0.816E+00 -.305E-03 0.187E-02 0.137E-01
0.502E+02 -.294E+02 -.257E+04 -.505E+02 0.297E+02 0.257E+04 0.346E+00 -.229E+00 0.113E+01 0.186E-02 -.536E-03 0.135E-01
0.784E+01 0.769E+01 -.264E+04 -.786E+01 -.767E+01 0.264E+04 0.169E-01 -.106E-01 0.907E+00 0.174E-02 0.306E-02 0.140E-01
0.127E+02 0.192E+02 -.264E+04 -.128E+02 -.193E+02 0.264E+04 0.491E-01 0.122E+00 0.908E+00 0.108E-03 0.157E-02 0.138E-01
0.150E+00 0.120E+02 -.262E+04 -.218E+00 -.120E+02 0.262E+04 0.759E-01 0.194E-01 0.934E+00 -.125E-02 -.142E-02 0.144E-01
-.259E+02 0.201E+02 -.263E+04 0.259E+02 -.201E+02 0.263E+04 0.187E-01 0.613E-01 0.866E+00 -.302E-02 0.170E-02 0.144E-01
-.817E+02 0.238E+02 -.251E+04 0.821E+02 -.240E+02 0.251E+04 -.372E+00 0.179E+00 0.798E+00 -.376E-02 -.229E-02 0.186E-01
-.117E+02 -.206E+02 -.264E+04 0.118E+02 0.207E+02 0.264E+04 -.436E-01 -.520E-01 0.877E+00 -.985E-04 0.616E-03 0.149E-01
-.440E+02 -.880E+02 -.247E+04 0.444E+02 0.885E+02 0.247E+04 -.330E+00 -.314E+00 0.219E+00 -.197E-02 -.451E-02 0.177E-01
-.623E+01 -.492E+02 -.262E+04 0.627E+01 0.493E+02 0.262E+04 -.382E-01 -.100E+00 0.849E+00 -.133E-02 -.555E-03 0.147E-01
-.345E+02 -.299E+02 -.262E+04 0.345E+02 0.299E+02 0.261E+04 -.249E-01 -.343E-01 0.869E+00 -.147E-02 -.231E-02 0.157E-01
-.534E+02 0.787E+02 -.284E+03 0.604E+02 -.897E+02 0.285E+03 -.499E+01 0.869E+01 -.115E+01 -.208E-03 -.284E-03 0.743E-02
-.499E+02 -.734E+02 -.264E+03 0.560E+02 0.824E+02 0.257E+03 -.424E+01 -.692E+01 0.535E+01 -.338E-03 -.114E-02 0.524E-02
-.408E+02 0.278E+02 -.311E+03 0.490E+02 -.311E+02 0.313E+03 -.764E+01 0.316E+01 -.213E+01 0.198E-02 -.622E-03 0.552E-02
0.174E+02 -.952E+02 -.324E+03 -.175E+02 0.104E+03 0.326E+03 0.177E-01 -.827E+01 -.190E+01 0.110E-02 -.691E-03 0.394E-02
-.149E+02 -.653E+02 -.174E+04 -.245E+02 0.733E+02 0.177E+04 0.352E+02 -.728E+01 -.199E+02 0.176E-03 -.662E-02 0.406E-01
0.171E+03 0.265E+01 -.182E+04 -.206E+03 -.275E+02 0.181E+04 0.349E+02 0.246E+02 0.153E+02 0.805E-02 -.289E-02 0.253E-01
-.256E+03 0.185E+03 -.155E+04 0.293E+03 -.207E+03 0.153E+04 -.365E+02 0.217E+02 0.250E+02 -.215E-01 0.133E-01 0.328E-01
0.222E+03 -.108E+03 -.159E+04 -.263E+03 0.130E+03 0.158E+04 0.414E+02 -.227E+02 0.103E+02 0.263E-01 -.140E-01 0.220E-01
-.513E+02 0.284E+02 -.171E+04 0.534E+02 -.282E+02 0.172E+04 -.288E+01 0.485E+00 -.902E+01 -.136E-02 -.850E-04 0.658E-02
-----------------------------------------------------------------------------------------------
-.556E+02 -.141E+02 -.216E+02 0.227E-12 0.256E-12 -.136E-11 0.556E+02 0.141E+02 0.223E+02 0.140E-01 -.126E-01 -.623E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00270 6.36658 0.01911 0.002541 -0.002565 -0.006240
9.61910 8.76658 0.01489 0.000268 -0.001747 0.001409
8.23307 6.36700 0.01766 -0.001523 -0.001075 -0.016904
6.84494 8.76743 0.02367 -0.000565 -0.002383 -0.010066
12.38798 3.96471 0.02030 0.005423 -0.001973 -0.006808
11.00456 1.56252 0.02947 0.001507 -0.003154 -0.000812
9.61871 3.96446 0.02107 0.000301 -0.003169 -0.013704
2.69009 1.56591 0.02254 0.000593 0.000448 0.005354
15.16024 8.76659 0.02814 0.003521 -0.002277 -0.006269
13.77220 6.36767 0.01565 0.002801 -0.002292 -0.004021
12.38788 8.76561 0.02147 0.003125 -0.002940 0.002732
5.45900 6.36680 0.01426 0.001448 -0.001751 -0.008328
8.23139 1.56201 0.02569 0.001175 -0.001145 -0.003364
6.84719 3.96343 0.01825 -0.002023 -0.000270 -0.014047
5.46037 1.56345 0.02671 0.001045 -0.002430 -0.002995
4.07380 3.96380 0.01746 0.001017 0.002011 -0.009026
12.38876 7.16169 2.31751 0.003496 -0.001986 -0.008023
11.00563 4.75861 2.31512 0.002323 0.000208 -0.020568
9.61995 7.16477 2.31266 0.002093 -0.003713 -0.016323
13.77528 4.76103 2.30852 0.004777 -0.000516 -0.002998
11.00486 9.56117 2.32253 0.002222 0.004118 -0.007242
4.08089 2.36398 2.32388 0.002704 0.005196 -0.002328
8.23625 9.56718 2.31305 -0.002477 0.000241 -0.007844
12.39563 2.35984 2.32250 -0.000290 0.009172 0.001120
8.23357 4.76050 2.30814 -0.003042 -0.001382 -0.019890
6.84478 7.16245 2.30924 0.003773 -0.002675 -0.014872
5.46029 4.75971 2.30585 0.005823 0.004426 -0.014493
15.16041 7.16006 2.31373 -0.000133 0.000714 -0.009735
9.61995 2.35677 2.31951 -0.003961 0.007141 -0.006142
13.77399 9.56140 2.32514 0.003277 -0.000524 -0.006162
6.84689 2.36031 2.32144 0.005479 0.006965 -0.011658
16.54824 9.55801 2.33075 0.000248 0.004877 -0.012446
5.46401 3.15605 4.57784 0.022434 0.010895 0.022313
4.07056 5.55499 4.55309 -0.001073 0.005218 0.000859
2.68912 3.15503 4.57879 0.004215 0.004512 0.004813
12.38600 5.55244 4.56906 0.005714 0.001713 -0.011072
6.84634 0.75720 4.58656 0.002948 0.003240 -0.004357
11.00349 7.95917 4.58008 0.003412 0.006929 -0.012713
4.07502 0.76076 4.58297 0.001998 0.002118 -0.006264
13.77543 7.96365 4.57522 0.003077 0.002302 -0.004676
9.62515 5.55542 4.56072 -0.001143 0.003640 -0.025950
8.24097 3.15258 4.56653 -0.019509 0.002126 -0.018949
6.84948 5.55857 4.54865 0.000338 -0.002876 -0.025437
11.01000 3.14620 4.57464 0.008066 0.003011 -0.025815
8.23208 7.97668 4.55699 0.001037 0.008571 -0.028006
1.30342 0.75819 4.58566 0.000153 0.007258 -0.009883
5.46072 7.95800 4.58061 0.003059 0.010269 -0.028497
9.62021 0.75471 4.58830 -0.003502 0.009947 -0.009430
6.84659 3.94729 6.83731 -0.047887 -0.016381 -0.087087
5.45629 1.54521 6.88781 0.004551 0.003547 -0.008306
4.05407 3.95130 6.85261 0.005382 0.004009 -0.012430
8.23329 1.55007 6.88497 0.003602 -0.002081 -0.024674
5.45979 6.36142 6.83101 -0.004444 0.036780 -0.053267
15.15659 8.75676 6.89011 0.001928 0.006156 -0.010791
13.75790 6.36328 6.84337 0.003219 0.004102 0.000211
12.38683 8.75727 6.88673 0.002465 0.011772 -0.010258
2.68238 1.54877 6.88752 0.009931 0.008064 -0.015671
12.38228 3.95272 6.87811 0.007575 0.007959 -0.014738
11.00184 1.55058 6.89164 0.001821 0.005559 -0.022916
9.63376 3.95027 6.85404 0.076084 -0.009060 -0.150039
9.61903 8.76153 6.88043 -0.000151 -0.002187 -0.015434
8.25068 6.38192 6.81189 0.045885 0.170413 -0.286101
6.84866 8.76085 6.88286 0.000546 -0.001107 -0.016300
11.00503 6.35794 6.87768 -0.011833 -0.002830 -0.023475
8.19354 3.96508 9.35222 1.989971 -2.272850 -0.155436
8.13452 5.38440 8.74468 1.846322 2.108492 -1.929756
5.55370 4.85719 9.53277 0.546592 -0.102184 0.161421
4.70151 6.13392 9.50888 -0.091341 0.424991 0.116594
7.71442 4.74883 9.26572 -4.142444 0.632678 1.062650
4.67810 5.19330 9.28562 -0.502786 -0.246559 -0.126110
8.67531 3.49401 11.00851 0.351220 -0.881446 -0.248724
6.44534 4.76321 11.44907 0.625246 -0.673621 0.018589
7.68700 4.10954 11.85051 -0.799644 0.701364 2.287805
-----------------------------------------------------------------------------------
total drift: -0.000673 0.000482 -0.001262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1640410173 eV
energy without entropy= -454.1625102057 energy(sigma->0) = -454.16353075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
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 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 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 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.191 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.365 0.217 7.214 7.796
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.210 7.786
52 0.375 0.214 7.205 7.795
53 0.368 0.216 7.213 7.798
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.215 7.809
61 0.376 0.217 7.201 7.794
62 0.384 0.225 7.226 7.834
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.794
65 1.244 0.777 0.426 2.447
66 1.258 0.793 0.414 2.464
67 1.175 0.665 0.362 2.202
68 1.191 0.645 0.361 2.196
69 0.146 0.656 0.000 0.802
70 0.147 0.641 0.000 0.788
71 0.155 0.626 0.000 0.781
72 0.156 0.620 0.000 0.777
73 0.523 0.693 0.115 1.331
--------------------------------------------------
tot 29.69 21.74 462.55 513.98
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): 5161.623
User time (sec): 4877.019
System time (sec): 284.603
Elapsed time (sec): 5164.532
Maximum memory used (kb): 214548.
Average memory used (kb): N/A
Minor page faults: 288941
Major page faults: 0
Voluntary context switches: 3661