iterations/neb0_image04_iter61_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 2024.09.23 13:19:30
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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.78 10 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.78 5 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.78 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 16 2.78 12 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.78 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 17 2.77 23 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.244 0.245 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.77
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 22 2.77 39 2.77 24 2.77 45 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 18 2.77 32 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 19 2.77 42 2.78
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 20 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.76 29 2.77 31 2.77 17 2.77 21 2.77 28 2.77 32 2.77
48 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 30 2.77 21 2.77 42 2.77 27 2.77 29 2.77 25 2.77 22 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 28 2.76 48 2.76 30 2.77 23 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 39 2.76 37 2.76 51 2.76 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77
44 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 31 2.78 38 2.78
39 2.78 50 2.79 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.80
39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 48 2.76 30 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78
43 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.76 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 49 2.77 25 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78
62 2.79 45 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.76 35 2.76 29 2.77 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.78 59 2.81 60 2.81
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.75 48 2.76 45 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 63 2.79
26 2.79 28 2.79 32 2.79 54 2.79
48 0.828 0.077 0.158- 46 2.76 32 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80
43 2.80 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.79 53 2.79 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.78 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80
36 2.81
65 0.584 0.351 0.327- 71 1.01 66 2.06
66 0.455 0.553 0.306- 69 1.05 65 2.06 62 2.29 49 2.77
67 0.239 0.510 0.332- 70 1.00 68 1.55
68 0.104 0.654 0.333- 70 0.97 67 1.55
69 0.431 0.587 0.340- 66 1.05
70 0.153 0.570 0.314- 68 0.97 67 1.00
71 0.597 0.345 0.362- 65 1.01
72 0.345 0.449 0.384-
73 0.460 0.481 0.384-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660484300 0.662961160 0.000783400
0.410734170 0.913049380 0.000629840
0.410717030 0.663112670 0.000990900
0.160639790 0.912960520 0.001264610
0.910339590 0.412879890 0.000792850
0.910822290 0.162630640 0.001142770
0.660734830 0.412941030 0.001011420
0.160723030 0.162747670 0.000592490
0.910659190 0.913000030 0.001416110
0.910289530 0.663236210 0.000716630
0.660414760 0.913029950 0.000883410
0.160651860 0.663103290 0.000893590
0.660754660 0.162791470 0.001028430
0.410978470 0.412822640 0.000960660
0.410846280 0.162702190 0.000833970
0.160662990 0.412857180 0.000539270
0.744060240 0.745716810 0.079827260
0.744339150 0.495221920 0.080014370
0.494171300 0.745967000 0.079843510
0.993942550 0.495493440 0.079292810
0.494271260 0.995623990 0.080032550
0.244212080 0.245364950 0.079490140
0.244444620 0.995778990 0.079825790
0.994461340 0.244814370 0.079866750
0.494301030 0.495617600 0.079974190
0.244093300 0.745439400 0.080152350
0.244270250 0.495257580 0.079504360
0.994453140 0.745397890 0.080097960
0.744827700 0.244916650 0.080130990
0.744210210 0.995443180 0.080236950
0.494512310 0.245344640 0.079979890
0.994947040 0.994273340 0.080761090
0.328457690 0.327132460 0.157123280
0.077618150 0.577476380 0.156823120
0.076765330 0.327350170 0.156905060
0.827509570 0.577600560 0.157285610
0.578169760 0.078329600 0.157973960
0.577799810 0.828124540 0.157813230
0.327567260 0.078392100 0.157696700
0.827488290 0.828793340 0.157742860
0.578290620 0.577685580 0.157617690
0.579265610 0.327620020 0.157719370
0.327692110 0.577633600 0.157421430
0.827996830 0.327155200 0.158051320
0.327400270 0.829088330 0.157557730
0.077555890 0.077552980 0.158023820
0.078925950 0.826055800 0.159065280
0.828476530 0.077434490 0.158302230
0.413567930 0.408069410 0.235936240
0.411714390 0.159719860 0.236863420
0.160834250 0.407195620 0.234441300
0.661875060 0.160053630 0.237408880
0.162118840 0.658002600 0.237151610
0.910762930 0.910617050 0.237509340
0.909169900 0.660860070 0.235319730
0.660914120 0.910943570 0.237081150
0.160943350 0.159702380 0.236802260
0.910363750 0.410326070 0.236703630
0.911108540 0.160395690 0.237472110
0.661521580 0.410367310 0.237701330
0.411245370 0.910805720 0.236944360
0.411979280 0.661147950 0.235635430
0.161512170 0.910816510 0.237413730
0.660971490 0.660856590 0.236939660
0.583903300 0.351448120 0.327458470
0.455363620 0.553310980 0.305752160
0.239221960 0.509674520 0.332410620
0.103896760 0.654168110 0.332622310
0.430920120 0.586625420 0.340032750
0.153399590 0.570138870 0.314316440
0.596841090 0.344768870 0.361849440
0.345258570 0.449456440 0.383712430
0.459806290 0.480925250 0.383668540
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66048430 0.66296116 0.00078340
0.41073417 0.91304938 0.00062984
0.41071703 0.66311267 0.00099090
0.16063979 0.91296052 0.00126461
0.91033959 0.41287989 0.00079285
0.91082229 0.16263064 0.00114277
0.66073483 0.41294103 0.00101142
0.16072303 0.16274767 0.00059249
0.91065919 0.91300003 0.00141611
0.91028953 0.66323621 0.00071663
0.66041476 0.91302995 0.00088341
0.16065186 0.66310329 0.00089359
0.66075466 0.16279147 0.00102843
0.41097847 0.41282264 0.00096066
0.41084628 0.16270219 0.00083397
0.16066299 0.41285718 0.00053927
0.74406024 0.74571681 0.07982726
0.74433915 0.49522192 0.08001437
0.49417130 0.74596700 0.07984351
0.99394255 0.49549344 0.07929281
0.49427126 0.99562399 0.08003255
0.24421208 0.24536495 0.07949014
0.24444462 0.99577899 0.07982579
0.99446134 0.24481437 0.07986675
0.49430103 0.49561760 0.07997419
0.24409330 0.74543940 0.08015235
0.24427025 0.49525758 0.07950436
0.99445314 0.74539789 0.08009796
0.74482770 0.24491665 0.08013099
0.74421021 0.99544318 0.08023695
0.49451231 0.24534464 0.07997989
0.99494704 0.99427334 0.08076109
0.32845769 0.32713246 0.15712328
0.07761815 0.57747638 0.15682312
0.07676533 0.32735017 0.15690506
0.82750957 0.57760056 0.15728561
0.57816976 0.07832960 0.15797396
0.57779981 0.82812454 0.15781323
0.32756726 0.07839210 0.15769670
0.82748829 0.82879334 0.15774286
0.57829062 0.57768558 0.15761769
0.57926561 0.32762002 0.15771937
0.32769211 0.57763360 0.15742143
0.82799683 0.32715520 0.15805132
0.32740027 0.82908833 0.15755773
0.07755589 0.07755298 0.15802382
0.07892595 0.82605580 0.15906528
0.82847653 0.07743449 0.15830223
0.41356793 0.40806941 0.23593624
0.41171439 0.15971986 0.23686342
0.16083425 0.40719562 0.23444130
0.66187506 0.16005363 0.23740888
0.16211884 0.65800260 0.23715161
0.91076293 0.91061705 0.23750934
0.90916990 0.66086007 0.23531973
0.66091412 0.91094357 0.23708115
0.16094335 0.15970238 0.23680226
0.91036375 0.41032607 0.23670363
0.91110854 0.16039569 0.23747211
0.66152158 0.41036731 0.23770133
0.41124537 0.91080572 0.23694436
0.41197928 0.66114795 0.23563543
0.16151217 0.91081651 0.23741373
0.66097149 0.66085659 0.23693966
0.58390330 0.35144812 0.32745847
0.45536362 0.55331098 0.30575216
0.23922196 0.50967452 0.33241062
0.10389676 0.65416811 0.33262231
0.43092012 0.58662542 0.34003275
0.15339959 0.57013887 0.31431644
0.59684109 0.34476887 0.36184944
0.34525857 0.44945644 0.38371243
0.45980629 0.48092525 0.38366854
position of ions in cartesian coordinates (Angst):
10.99781389 6.36544557 0.02275966
9.61521077 8.76667667 0.01829837
8.22950935 6.36690030 0.02878804
6.84194711 8.76582347 0.03673997
12.38162143 3.96428121 0.02303421
10.99972914 1.56150398 0.03320023
9.61461766 3.96486824 0.02938419
2.68410336 1.56262764 0.01721326
15.15755527 8.76620283 0.04114141
13.76890390 6.36808647 0.02081983
12.38328647 8.76649011 0.02566519
5.45701013 6.36681024 0.02596095
8.22814620 1.56304819 0.02987837
6.84493790 3.96373152 0.02790949
5.45694238 1.56219097 0.02422884
4.06990700 3.96406316 0.01566709
12.38316359 7.16002694 2.31917449
10.99765020 4.75489119 2.32461049
9.61405713 7.16242915 2.31964659
13.76648298 4.75749820 2.30364743
10.99912616 9.55951977 2.32513866
4.06772267 2.35588045 2.30938034
8.23018273 9.56100801 2.31913178
12.38260813 2.35059403 2.32032177
8.22769632 4.75869032 2.32344316
6.83854295 7.15736338 2.32861914
5.45363463 4.75523358 2.30979347
15.15747640 7.15696482 2.32703898
9.61551223 2.35157608 2.32799858
13.76917167 9.55778372 2.33107697
6.84266339 2.35568544 2.32360876
16.54258057 9.54655146 2.34630450
5.45501923 3.14097415 4.56481035
4.06175540 5.54466036 4.55608998
2.66573839 3.14306450 4.55847053
12.37641401 5.54585268 4.56952643
6.84432572 0.75208449 4.58952466
10.99667408 7.95126774 4.58485506
4.06626764 0.75268459 4.58146959
13.76865243 7.95768925 4.58281065
9.61382006 5.54666900 4.57917416
8.23840401 3.14565548 4.58212820
6.83517161 5.54616991 4.57347233
10.99348515 3.14119249 4.59177215
8.22586246 7.96052161 4.57743217
1.28976528 0.74462774 4.59097321
5.45424216 7.93140466 4.62123014
9.61448953 0.74349006 4.59906169
6.84729770 3.91809321 6.85451698
5.45003464 1.53355602 6.88145380
4.04042117 3.90970348 6.81108537
8.22539089 1.53676072 6.89730072
5.44499898 6.31783578 6.88982641
15.14549549 8.74332256 6.90021933
13.74331866 6.34527188 6.83660588
12.37725709 8.74645765 6.88777938
2.66966461 1.53338818 6.87967695
12.36773232 3.93976061 6.87681151
10.99051343 1.54004502 6.89913771
9.60907299 3.94015658 6.90579710
9.60844077 8.74513408 6.88380530
8.23261246 6.34803597 6.84577772
6.83973389 8.74523768 6.89744163
10.99154874 6.34523847 6.88366875
8.42191146 3.37444184 9.51345856
8.11582151 5.31263540 8.88283789
5.47758432 4.89365835 9.65733047
4.77824037 6.28101878 9.66348057
8.02949579 5.63250520 9.87877173
4.86126143 5.47420899 9.13165089
8.52832535 3.31031078 10.51259921
6.31938563 4.31547227 11.14777182
7.76381034 4.61762119 11.14649671
--------------------------------------------------------------------------------------------------------
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 4606 (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 : 9008
total energy-change (2. order) : 0.4224316E+04 (-0.2538986E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.733984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963789
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404796.74119561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87229538
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00390710
eigenvalues EBANDS = 2473.13680392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.31573152 eV
energy without entropy = 4224.31182443 energy(sigma->0) = 4224.31442916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4330069E+04 (-0.3927712E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.733984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963789
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404796.74119561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87229538
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00168768
eigenvalues EBANDS = -1856.92615521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.75282238 eV
energy without entropy = -105.75113470 energy(sigma->0) = -105.75225982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3210268E+03 (-0.3006149E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.733984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963789
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404796.74119561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87229538
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00491145
eigenvalues EBANDS = -2177.95959632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.77966436 eV
energy without entropy = -426.78457582 energy(sigma->0) = -426.78130151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8459120E+01 (-0.8360211E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.733984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963789
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404796.74119561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87229538
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00908741
eigenvalues EBANDS = -2186.42289191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23878400 eV
energy without entropy = -435.24787141 energy(sigma->0) = -435.24181313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2868912E+00 (-0.2859130E+00)
number of electron 674.0000010 magnetization 69.7819704
augmentation part 188.6936221 magnetization 54.6567088
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.733984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99045E+01 rms(broyden)= 0.99041E+01
rms(prec ) = 0.99724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963789
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404796.74119561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87229538
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00916252
eigenvalues EBANDS = -2186.70985825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52567522 eV
energy without entropy = -435.53483774 energy(sigma->0) = -435.52872940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5781278E+02 (-0.1149794E+02)
number of electron 674.0000010 magnetization 66.4965954
augmentation part 198.5195004 magnetization 48.0151791
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.137551 electrons x Angstroem
Tr[quadrupol] -14310.459879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction 0.755595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67589E+01 rms(broyden)= 0.67587E+01
rms(prec ) = 0.69633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0600
1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40737888
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404064.09078771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.44878547
PAW double counting = 52040.52551823 -50331.66459623
entropy T*S EENTRO = 0.00060756
eigenvalues EBANDS = -2780.87215722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71289188 eV
energy without entropy = -377.71349944 energy(sigma->0) = -377.71309440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10050
total energy-change (2. order) :-0.1375006E+03 (-0.1753787E+02)
number of electron 674.0000010 magnetization 63.5897388
augmentation part 194.0659981 magnetization 52.5201929
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.867576 electrons x Angstroem
Tr[quadrupol] -14331.710102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102039 eV
added-field ion interaction -38.119813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92868E+01 rms(broyden)= 0.92866E+01
rms(prec ) = 0.10630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
1.3768 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.43048546
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404852.36228664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38557690
PAW double counting = 57098.45766574 -55435.19995787
entropy T*S EENTRO = 0.01428474
eigenvalues EBANDS = -2031.47164625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.21351878 eV
energy without entropy = -515.22780351 energy(sigma->0) = -515.21828036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10087
total energy-change (2. order) : 0.8329276E+02 (-0.7364923E+01)
number of electron 674.0000011 magnetization 62.1275094
augmentation part 199.7553197 magnetization 49.4723381
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.739721 electrons x Angstroem
Tr[quadrupol] -14322.856232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.088546 eV
added-field ion interaction 14.747335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59532E+01 rms(broyden)= 0.59529E+01
rms(prec ) = 0.75073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
1.6812 0.5166 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.31112706
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404335.37512352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37964247
PAW double counting = 60098.16791415 -58468.14716513
entropy T*S EENTRO = 0.00530619
eigenvalues EBANDS = -2488.79481707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.92075671 eV
energy without entropy = -431.92606290 energy(sigma->0) = -431.92252544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.3322430E+02 (-0.4406872E+01)
number of electron 674.0000010 magnetization 59.7887074
augmentation part 199.4966241 magnetization 47.1257670
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.323619 electrons x Angstroem
Tr[quadrupol] -14314.656330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.157957 eV
added-field ion interaction -19.696944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74201E+01 rms(broyden)= 0.74198E+01
rms(prec ) = 0.10341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
2.1411 0.7280 0.3042 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.79743711
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404123.27668974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18966117
PAW double counting = 60956.31836324 -59334.38704169
entropy T*S EENTRO = 0.00615084
eigenvalues EBANDS = -2691.32530035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.14506028 eV
energy without entropy = -465.15121112 energy(sigma->0) = -465.14711056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.6748666E+02 (-0.4629145E+01)
number of electron 674.0000010 magnetization 57.8973809
augmentation part 201.5291552 magnetization 39.2096572
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.285625 electrons x Angstroem
Tr[quadrupol] -14322.986208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048355 eV
added-field ion interaction 22.405550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45576E+01 rms(broyden)= 0.45572E+01
rms(prec ) = 0.53146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.3043 0.7483 0.3270 0.2672 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.00953285
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404294.29301963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88479863
PAW double counting = 62030.97316735 -60418.68567030
entropy T*S EENTRO = 0.00255951
eigenvalues EBANDS = -2488.08213142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.65840386 eV
energy without entropy = -397.66096337 energy(sigma->0) = -397.65925703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9624
total energy-change (2. order) : 0.2183749E+02 (-0.8149710E+00)
number of electron 674.0000010 magnetization 56.9614997
augmentation part 201.4539471 magnetization 41.3656858
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.319919 electrons x Angstroem
Tr[quadrupol] -14323.135059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002994 eV
added-field ion interaction 4.620949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24078E+01 rms(broyden)= 0.24078E+01
rms(prec ) = 0.26273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.9963 0.7826 0.7826 0.2957 0.2957 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.27029276
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404342.56891086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62762573
PAW double counting = 62592.74064300 -60984.03657175
entropy T*S EENTRO = 0.00992934
eigenvalues EBANDS = -2396.39628517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82091780 eV
energy without entropy = -375.83084714 energy(sigma->0) = -375.82422758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.3765189E+00 (-0.6593759E+00)
number of electron 674.0000010 magnetization 55.9805713
augmentation part 201.1739295 magnetization 40.2612027
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.197688 electrons x Angstroem
Tr[quadrupol] -14321.414174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction 2.855430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18532E+01 rms(broyden)= 0.18531E+01
rms(prec ) = 0.21128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
1.9437 0.8150 0.8150 0.4975 0.2755 0.2755 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50662441
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404316.24342476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.73445567
PAW double counting = 61818.95056490 -60199.78456109
entropy T*S EENTRO = -0.00334457
eigenvalues EBANDS = -2431.13707261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.44439892 eV
energy without entropy = -375.44105434 energy(sigma->0) = -375.44328406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) :-0.1118751E+01 (-0.2197197E+00)
number of electron 674.0000010 magnetization 54.3390139
augmentation part 200.9530665 magnetization 38.4496362
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.062098 electrons x Angstroem
Tr[quadrupol] -14321.656245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 0.896945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12923E+01 rms(broyden)= 0.12923E+01
rms(prec ) = 0.13646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
1.9953 0.8980 0.8980 0.7083 0.2892 0.2892 0.1070 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54916984
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404332.93073465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48607496
PAW double counting = 61797.18707295 -60176.98937475
entropy T*S EENTRO = -0.00537642
eigenvalues EBANDS = -2412.39234069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56314962 eV
energy without entropy = -376.55777320 energy(sigma->0) = -376.56135748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.3428236E+01 (-0.1096399E+00)
number of electron 674.0000010 magnetization 52.0505814
augmentation part 200.8035089 magnetization 35.6383244
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.110729 electrons x Angstroem
Tr[quadrupol] -14322.449837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -1.269009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11426E+01 rms(broyden)= 0.11426E+01
rms(prec ) = 0.12693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.0062 1.0246 1.0246 0.6617 0.1071 0.3520 0.2844 0.2844 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38297050
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404369.99901724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.68269979
PAW double counting = 61941.46291171 -60322.06216745
entropy T*S EENTRO = -0.00558915
eigenvalues EBANDS = -2372.98555318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.99138588 eV
energy without entropy = -379.98579674 energy(sigma->0) = -379.98952283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.5591616E+01 (-0.1578187E+00)
number of electron 674.0000010 magnetization 49.5952060
augmentation part 200.5725872 magnetization 33.3541321
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.163077 electrons x Angstroem
Tr[quadrupol] -14323.384070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -2.842063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.14219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.9579 1.2008 1.2008 0.6011 0.5478 0.5478 0.2833 0.2833 0.1071 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80949628
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404413.68951391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97899494
PAW double counting = 61926.60746853 -60305.91365771
entropy T*S EENTRO = 0.00364279
eigenvalues EBANDS = -2331.91179160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58300155 eV
energy without entropy = -385.58664433 energy(sigma->0) = -385.58421581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.4627904E+01 (-0.2133958E+00)
number of electron 674.0000010 magnetization 46.7303003
augmentation part 200.2336386 magnetization 31.5567376
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.077317 electrons x Angstroem
Tr[quadrupol] -14324.243435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -1.116777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86026E+00 rms(broyden)= 0.86023E+00
rms(prec ) = 0.94300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.7886 1.4654 1.4654 0.9859 0.5870 0.5870 0.1071 0.2854 0.2854 0.2509
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53538541
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404446.56274916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.23933898
PAW double counting = 61784.44355900 -60161.28235336
entropy T*S EENTRO = 0.00711938
eigenvalues EBANDS = -2305.12356451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.21090512 eV
energy without entropy = -390.21802450 energy(sigma->0) = -390.21327825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.4614007E+01 (-0.1073239E+00)
number of electron 674.0000010 magnetization 45.4073119
augmentation part 200.0954730 magnetization 30.7705754
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.013185 electrons x Angstroem
Tr[quadrupol] -14325.076876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.111771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67813E+00 rms(broyden)= 0.67810E+00
rms(prec ) = 0.69587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
1.6846 1.6846 1.4035 1.0115 0.5434 0.5434 0.4686 0.1071 0.2843 0.2843
0.2468 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76410333
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404471.06500349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.96842853
PAW double counting = 61705.43512103 -60081.06747486
entropy T*S EENTRO = 0.00024206
eigenvalues EBANDS = -2284.39268782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.82491208 eV
energy without entropy = -394.82515413 energy(sigma->0) = -394.82499276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.1484453E+01 (-0.2651003E-01)
number of electron 674.0000010 magnetization 42.4569780
augmentation part 200.0718093 magnetization 28.1737232
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.012795 electrons x Angstroem
Tr[quadrupol] -14325.341200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.006066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62639E+00 rms(broyden)= 0.62639E+00
rms(prec ) = 0.64408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.0531 2.0531 0.7684 0.7684 0.9611 0.8001 0.8001 0.1071 0.2843 0.2843
0.2907 0.2369 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64626696
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404476.07479186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93096987
PAW double counting = 61701.06189281 -60076.74210235
entropy T*S EENTRO = -0.00450460
eigenvalues EBANDS = -2279.65945542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30936543 eV
energy without entropy = -396.30486083 energy(sigma->0) = -396.30786390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.2789629E+01 (-0.7158619E-01)
number of electron 674.0000010 magnetization 38.9572429
augmentation part 200.1133751 magnetization 25.6982346
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.016427 electrons x Angstroem
Tr[quadrupol] -14325.631413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.105814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62002E+00 rms(broyden)= 0.62001E+00
rms(prec ) = 0.64063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.5252 2.1417 1.0040 1.0040 0.7891 0.7579 0.7579 0.1071 0.3509 0.2848
0.2848 0.2675 0.2055 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75814363
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404477.76798873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09007144
PAW double counting = 61681.79157935 -60057.65854866
entropy T*S EENTRO = -0.01053833
eigenvalues EBANDS = -2278.83407189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.09899404 eV
energy without entropy = -399.08845570 energy(sigma->0) = -399.09548126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11962
total energy-change (2. order) :-0.2794305E+01 (-0.9600702E-01)
number of electron 674.0000010 magnetization 36.7197467
augmentation part 200.1502678 magnetization 24.8647451
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.078318 electrons x Angstroem
Tr[quadrupol] -14325.742826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -2.065934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55086E+00 rms(broyden)= 0.55085E+00
rms(prec ) = 0.57432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
2.5988 2.1781 1.0582 1.0582 0.8105 0.8105 0.6355 0.1071 0.3457 0.3457
0.2846 0.2846 0.2459 0.2109 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58622426
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404477.00627772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.23851639
PAW double counting = 61639.77089580 -60015.56049659
entropy T*S EENTRO = -0.01926457
eigenvalues EBANDS = -2278.43525562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89329891 eV
energy without entropy = -401.87403435 energy(sigma->0) = -401.88687739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.1955244E+01 (-0.3933915E-01)
number of electron 674.0000010 magnetization 33.4573866
augmentation part 200.1390843 magnetization 22.5833437
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.096941 electrons x Angstroem
Tr[quadrupol] -14325.813141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -3.714126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50844E+00 rms(broyden)= 0.50844E+00
rms(prec ) = 0.52633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7750
2.8155 2.1043 1.1643 1.1643 0.8918 0.8918 0.6174 0.5492 0.5492 0.1071
0.2846 0.2846 0.3123 0.2489 0.2045 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93793684
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404474.19117789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73839340
PAW double counting = 61614.17408895 -59989.85565309
entropy T*S EENTRO = -0.01920199
eigenvalues EBANDS = -2280.16528854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.84854319 eV
energy without entropy = -403.82934120 energy(sigma->0) = -403.84214252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) :-0.2762457E+01 (-0.6911744E-01)
number of electron 674.0000010 magnetization 24.4714510
augmentation part 200.0870792 magnetization 14.7445036
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.087998 electrons x Angstroem
Tr[quadrupol] -14325.991095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -3.896579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45516E+00 rms(broyden)= 0.45516E+00
rms(prec ) = 0.46404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
5.1568 1.9644 1.5915 1.5915 0.9585 0.9585 0.6955 0.6115 0.6115 0.1071
0.2847 0.2847 0.3424 0.2914 0.2451 0.2079 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75553229
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404470.67929290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.46494932
PAW double counting = 61601.15063498 -59977.01683104
entropy T*S EENTRO = -0.00728798
eigenvalues EBANDS = -2283.81106446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61100063 eV
energy without entropy = -406.60371266 energy(sigma->0) = -406.60857131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14486
total energy-change (2. order) :-0.4369962E+01 (-0.3093722E+00)
number of electron 674.0000010 magnetization 22.8318609
augmentation part 200.0209716 magnetization 17.2103680
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.041373 electrons x Angstroem
Tr[quadrupol] -14326.453590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.585131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60240E+00 rms(broyden)= 0.60237E+00
rms(prec ) = 0.64051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
5.6283 1.9994 1.6442 1.6442 0.9606 0.9606 0.6977 0.6182 0.6182 0.1071
0.2845 0.2845 0.3521 0.3074 0.2451 0.2084 0.2035 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06715674
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404452.82371004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84469534
PAW double counting = 61556.25830738 -59932.95082020
entropy T*S EENTRO = -0.02523253
eigenvalues EBANDS = -2303.88371884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98096301 eV
energy without entropy = -410.95573048 energy(sigma->0) = -410.97255217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.1602939E+01 (-0.1364041E-01)
number of electron 674.0000010 magnetization 23.0331514
augmentation part 199.9900969 magnetization 18.2601135
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.053578 electrons x Angstroem
Tr[quadrupol] -14326.359536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.052726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56752E+00 rms(broyden)= 0.56751E+00
rms(prec ) = 0.58648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
5.6085 1.9804 1.6271 1.6271 0.9585 0.9585 0.7045 0.6152 0.6152 0.1071
0.3602 0.2845 0.2845 0.3100 0.2458 0.2100 0.2036 0.1872 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59952729
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404446.16321581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25165515
PAW double counting = 61536.19506928 -59913.04078549
entropy T*S EENTRO = -0.02302130
eigenvalues EBANDS = -2309.93549039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58390212 eV
energy without entropy = -412.56088082 energy(sigma->0) = -412.57622835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.1489968E+00 (-0.1518551E-02)
number of electron 674.0000010 magnetization 23.6785719
augmentation part 199.9943034 magnetization 18.7826625
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051369 electrons x Angstroem
Tr[quadrupol] -14326.381043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -1.968124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57021E+00 rms(broyden)= 0.57021E+00
rms(prec ) = 0.59163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
5.5411 1.9898 1.6074 1.6074 0.9538 0.9538 0.6060 0.7165 0.6122 0.6122
0.1071 0.3724 0.2844 0.2844 0.3155 0.2450 0.2102 0.2036 0.1839 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68413646
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404447.72128466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10161108
PAW double counting = 61540.42784045 -59917.27202201
entropy T*S EENTRO = -0.02379183
eigenvalues EBANDS = -2308.46174755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73289891 eV
energy without entropy = -412.70910708 energy(sigma->0) = -412.72496830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.2466601E+00 (-0.1049694E-02)
number of electron 674.0000010 magnetization 24.4418724
augmentation part 199.9912146 magnetization 19.1883724
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.049240 electrons x Angstroem
Tr[quadrupol] -14326.456925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -1.886540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56188E+00 rms(broyden)= 0.56188E+00
rms(prec ) = 0.58464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
5.4615 2.0224 1.5234 1.5882 1.5882 0.9457 0.9457 0.7204 0.6103 0.6103
0.1071 0.3213 0.3213 0.2849 0.2849 0.3326 0.3051 0.2451 0.2079 0.2035
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76572639
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404451.87316225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34961406
PAW double counting = 61546.36086248 -59923.15377725
entropy T*S EENTRO = -0.02533605
eigenvalues EBANDS = -2304.44252534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48623880 eV
energy without entropy = -412.46090276 energy(sigma->0) = -412.47779345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) : 0.1700774E+00 (-0.9501648E-03)
number of electron 674.0000010 magnetization 28.6480741
augmentation part 199.9883494 magnetization 22.9619309
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052217 electrons x Angstroem
Tr[quadrupol] -14326.513470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.000597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55031E+00 rms(broyden)= 0.55031E+00
rms(prec ) = 0.57212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
5.6151 3.5795 2.0157 1.5610 1.5610 0.9271 0.9271 0.6877 0.6384 0.6384
0.5662 0.5662 0.1071 0.3606 0.2845 0.2845 0.3079 0.2503 0.2397 0.2062
0.2036 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65166127
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404455.64924554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53402375
PAW double counting = 61550.36062834 -59927.10376682
entropy T*S EENTRO = -0.02626331
eigenvalues EBANDS = -2300.61555822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31616139 eV
energy without entropy = -412.28989807 energy(sigma->0) = -412.30740695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15029
total energy-change (2. order) : 0.6324408E+00 (-0.1363748E-01)
number of electron 674.0000010 magnetization 32.9829617
augmentation part 200.0363057 magnetization 24.8196916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085085 electrons x Angstroem
Tr[quadrupol] -14326.639233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -3.259886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48754E+00 rms(broyden)= 0.48753E+00
rms(prec ) = 0.50193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
5.8363 6.0088 1.9438 1.5715 1.5715 0.9213 0.9213 0.7733 0.7733 0.6267
0.6267 0.6547 0.4304 0.1071 0.2845 0.2845 0.3226 0.2818 0.2561 0.2424
0.2063 0.2037 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39224000
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404466.96955295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44318780
PAW double counting = 61575.32856697 -59952.16163298
entropy T*S EENTRO = -0.01254990
eigenvalues EBANDS = -2288.23633872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68372063 eV
energy without entropy = -411.67117073 energy(sigma->0) = -411.67953733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15806
total energy-change (2. order) :-0.1054909E+00 (-0.1855129E-01)
number of electron 674.0000010 magnetization 37.0548341
augmentation part 200.0812262 magnetization 27.3421467
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.103350 electrons x Angstroem
Tr[quadrupol] -14326.640741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -3.959660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60826E+00 rms(broyden)= 0.60825E+00
rms(prec ) = 0.62453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
7.2522 5.7094 1.9014 1.5966 1.5966 0.9489 0.9489 0.7912 0.7912 0.6239
0.6239 0.6448 0.4378 0.1071 0.2845 0.2845 0.3238 0.2830 0.2583 0.2431
0.2063 0.2037 0.1766 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69236479
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404468.89946814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85231700
PAW double counting = 61609.28665295 -59986.55167546
entropy T*S EENTRO = -0.00934080
eigenvalues EBANDS = -2285.69242101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78921152 eV
energy without entropy = -411.77987072 energy(sigma->0) = -411.78609792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14174
total energy-change (2. order) : 0.4961010E+00 (-0.6493755E-02)
number of electron 674.0000010 magnetization 24.4713410
augmentation part 200.0676366 magnetization 14.1287016
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109377 electrons x Angstroem
Tr[quadrupol] -14326.774382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.190572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79261E+00 rms(broyden)= 0.79261E+00
rms(prec ) = 0.80339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
7.7443 1.8466 1.8466 2.0139 1.5442 1.5442 0.9146 0.9146 0.7935 0.7935
0.7080 0.6105 0.6105 0.5317 0.1071 0.2845 0.2845 0.3380 0.3008 0.2533
0.2423 0.2035 0.2063 0.2115 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46141597
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404476.54559221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68925173
PAW double counting = 61649.30357318 -60026.88855216
entropy T*S EENTRO = 0.00269010
eigenvalues EBANDS = -2277.84825628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29311053 eV
energy without entropy = -411.29580063 energy(sigma->0) = -411.29400723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17024
total energy-change (2. order) :-0.1812319E+01 (-0.6921062E-01)
number of electron 674.0000010 magnetization 18.3155305
augmentation part 200.1169297 magnetization 11.3479724
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.084036 electrons x Angstroem
Tr[quadrupol] -14326.007616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -3.219692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50100E+00 rms(broyden)= 0.50098E+00
rms(prec ) = 0.52322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
9.9735 2.2668 2.2668 2.0565 1.6253 1.6253 0.9822 0.9822 0.8491 0.8491
0.5914 0.5914 0.6079 0.6079 0.3978 0.1071 0.2845 0.2845 0.3130 0.3003
0.2517 0.2415 0.2064 0.2035 0.1765 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.43243928
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404433.42134904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24713204
PAW double counting = 61509.29397367 -59886.23299361
entropy T*S EENTRO = -0.02229015
eigenvalues EBANDS = -2321.93470111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10542978 eV
energy without entropy = -413.08313963 energy(sigma->0) = -413.09799973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16334
total energy-change (2. order) :-0.3453324E+00 (-0.3563309E-01)
number of electron 674.0000010 magnetization 10.2187226
augmentation part 200.1078220 magnetization 5.9972025
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.042126 electrons x Angstroem
Tr[quadrupol] -14325.014232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.236922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53207E+00 rms(broyden)= 0.53205E+00
rms(prec ) = 0.55486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
14.6643 2.3220 2.3220 2.1301 1.6965 1.6965 1.1129 1.1129 0.8202 0.8202
0.6010 0.6010 0.5637 0.5637 0.5645 0.1071 0.2845 0.2845 0.3492 0.3087
0.2823 0.2530 0.2411 0.2064 0.2036 0.1765 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41536423
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404390.02456727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65081874
PAW double counting = 61436.45079659 -59813.42773867
entropy T*S EENTRO = -0.02497370
eigenvalues EBANDS = -2367.02282126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45076220 eV
energy without entropy = -413.42578850 energy(sigma->0) = -413.44243763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16281
total energy-change (2. order) :-0.6138570E+00 (-0.2768399E-01)
number of electron 674.0000010 magnetization 4.9806981
augmentation part 200.1048653 magnetization 3.4711615
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.005591 electrons x Angstroem
Tr[quadrupol] -14323.980661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.097444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40842E+00 rms(broyden)= 0.40840E+00
rms(prec ) = 0.42475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
17.2685 2.2460 2.2460 2.1524 1.6770 1.6770 1.1839 1.1839 0.7878 0.7878
0.5758 0.5758 0.6071 0.6071 0.5631 0.1071 0.3508 0.2845 0.2845 0.2997
0.2935 0.2654 0.2428 0.2336 0.2061 0.2037 0.1764 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74978110
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404343.62132680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63364771
PAW double counting = 61390.83885523 -59768.19464655
entropy T*S EENTRO = 0.01214034
eigenvalues EBANDS = -2414.01542936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06461918 eV
energy without entropy = -414.07675952 energy(sigma->0) = -414.06866596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14707
total energy-change (2. order) :-0.1212266E+01 (-0.9235823E-02)
number of electron 674.0000010 magnetization 4.7030536
augmentation part 200.1331232 magnetization 3.8740328
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.023984 electrons x Angstroem
Tr[quadrupol] -14323.380427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.489546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23240E+00 rms(broyden)= 0.23239E+00
rms(prec ) = 0.24931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
17.2948 2.2499 2.2499 2.1487 1.6726 1.6726 1.1871 1.1871 0.7841 0.7841
0.5756 0.5756 0.6086 0.6086 0.5599 0.1071 0.3480 0.2845 0.2845 0.3021
0.2840 0.2613 0.2420 0.2107 0.2038 0.2038 0.1763 0.1902 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14186647
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404317.92746757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20231969
PAW double counting = 61374.58681187 -59752.19633771
entropy T*S EENTRO = 0.00875282
eigenvalues EBANDS = -2439.62519038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27688567 eV
energy without entropy = -415.28563849 energy(sigma->0) = -415.27980328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.2472344E+00 (-0.1747588E-03)
number of electron 674.0000010 magnetization 4.6421852
augmentation part 200.1364436 magnetization 3.8755141
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.022639 electrons x Angstroem
Tr[quadrupol] -14323.325910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.191911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21922E+00 rms(broyden)= 0.21922E+00
rms(prec ) = 0.23420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
17.3618 2.3047 2.3047 2.1112 1.6647 1.6647 1.1940 1.1940 0.7653 0.7653
0.6253 0.6253 0.5730 0.5730 0.4784 0.4784 0.5568 0.1071 0.3513 0.2845
0.2845 0.3074 0.2881 0.2545 0.2415 0.2269 0.2063 0.2036 0.1764 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84423330
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404315.67758660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93991840
PAW double counting = 61379.06503381 -59756.72864820
entropy T*S EENTRO = 0.00782440
eigenvalues EBANDS = -2441.50725432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52412006 eV
energy without entropy = -415.53194446 energy(sigma->0) = -415.52672819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.1207910E+00 (-0.2044411E-03)
number of electron 674.0000010 magnetization 3.6201311
augmentation part 200.1422036 magnetization 2.8892303
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.023172 electrons x Angstroem
Tr[quadrupol] -14323.241308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.265559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21053E+00 rms(broyden)= 0.21053E+00
rms(prec ) = 0.22526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
18.9711 2.3062 2.3062 1.8679 1.7833 1.7833 1.1906 1.1906 1.0262 1.0262
0.7260 0.7260 0.6255 0.6255 0.5890 0.5890 0.5783 0.1071 0.3700 0.2845
0.2845 0.3224 0.3026 0.2695 0.2506 0.2410 0.2063 0.2036 0.1902 0.1765
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91788086
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404312.38198382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80052100
PAW double counting = 61392.70732146 -59770.49535601
entropy T*S EENTRO = 0.00742187
eigenvalues EBANDS = -2444.73307560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64491110 eV
energy without entropy = -415.65233297 energy(sigma->0) = -415.64738506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14989
total energy-change (2. order) :-0.5163431E+00 (-0.2718101E-02)
number of electron 674.0000010 magnetization 2.1214356
augmentation part 200.1778275 magnetization 1.6738290
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.035104 electrons x Angstroem
Tr[quadrupol] -14322.436624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 0.192833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E+00 rms(broyden)= 0.13790E+00
rms(prec ) = 0.14573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
21.0049 2.1060 2.1060 2.1739 2.1739 1.4599 1.4599 1.4948 1.0367 1.0367
0.7522 0.7522 0.6238 0.6238 0.6011 0.5509 0.5509 0.5217 0.1071 0.3591
0.2845 0.2845 0.3133 0.2938 0.2557 0.2493 0.2414 0.2063 0.2036 0.1902
0.1764 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84513499
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404286.36618950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11015605
PAW double counting = 61456.69704591 -59835.17605312
entropy T*S EENTRO = 0.00373498
eigenvalues EBANDS = -2469.80744263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16125417 eV
energy without entropy = -416.16498915 energy(sigma->0) = -416.16249917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14725
total energy-change (2. order) :-0.2618094E+00 (-0.2169195E-02)
number of electron 674.0000010 magnetization 1.3141326
augmentation part 200.2113776 magnetization 1.1905106
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.072566 electrons x Angstroem
Tr[quadrupol] -14321.892750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 2.996735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10908E+00 rms(broyden)= 0.10908E+00
rms(prec ) = 0.11331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
21.6953 2.3435 2.3435 2.0583 2.0583 1.5140 1.5140 1.4161 1.0775 1.0775
0.8000 0.8000 0.6291 0.6291 0.6309 0.5350 0.5350 0.5610 0.1071 0.3806
0.2845 0.2845 0.3271 0.3086 0.2810 0.2521 0.2425 0.2425 0.2063 0.2036
0.1902 0.1764 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64891896
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404262.94998969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68424179
PAW double counting = 61477.14355597 -59855.96488420
entropy T*S EENTRO = 0.00127590
eigenvalues EBANDS = -2495.51854144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42306357 eV
energy without entropy = -416.42433947 energy(sigma->0) = -416.42348887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13016
total energy-change (2. order) :-0.1148600E+00 (-0.8555387E-03)
number of electron 674.0000010 magnetization 1.2910307
augmentation part 200.2201731 magnetization 1.3349214
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.095350 electrons x Angstroem
Tr[quadrupol] -14321.544664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 5.360088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98398E-01 rms(broyden)= 0.98397E-01
rms(prec ) = 0.10150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
21.8671 2.3523 2.3523 2.0756 2.0756 1.4884 1.4884 1.4307 1.1314 1.1314
0.8484 0.8484 0.6271 0.6271 0.6318 0.5344 0.5344 0.5269 0.5269 0.1071
0.2845 0.2845 0.3511 0.3167 0.2911 0.2653 0.2510 0.2416 0.2306 0.2063
0.2036 0.1902 0.1764 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01215949
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404248.89740082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49977844
PAW double counting = 61478.52207295 -59857.36541694
entropy T*S EENTRO = 0.00070728
eigenvalues EBANDS = -2511.84218308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53792354 eV
energy without entropy = -416.53863081 energy(sigma->0) = -416.53815930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.5749956E-01 (-0.3416912E-03)
number of electron 674.0000010 magnetization 1.1941601
augmentation part 200.2198638 magnetization 1.2332766
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.102932 electrons x Angstroem
Tr[quadrupol] -14321.364007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction 6.707680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83794E-01 rms(broyden)= 0.83793E-01
rms(prec ) = 0.87204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
22.3766 2.3682 2.3682 2.0632 2.0632 1.5955 1.4185 1.4185 1.1182 1.1182
0.9302 0.9302 0.6360 0.6360 0.6438 0.6249 0.6249 0.5650 0.5650 0.1071
0.3680 0.2845 0.2845 0.3354 0.3043 0.2884 0.2539 0.2469 0.2412 0.2063
0.2036 0.1764 0.1919 0.1889 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35970815
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404242.91563832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43762495
PAW double counting = 61476.47632554 -59855.22260697
entropy T*S EENTRO = 0.00016167
eigenvalues EBANDS = -2519.26335727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59542310 eV
energy without entropy = -416.59558477 energy(sigma->0) = -416.59547699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) :-0.9156522E-01 (-0.5986369E-03)
number of electron 674.0000010 magnetization 0.7453296
augmentation part 200.2195393 magnetization 0.7833167
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100036 electrons x Angstroem
Tr[quadrupol] -14320.994114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 6.518914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71431E-01 rms(broyden)= 0.71430E-01
rms(prec ) = 0.77467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
23.1221 2.4704 2.4704 2.0738 2.0738 2.1120 1.3441 1.3441 1.1102 1.0431
1.0431 0.7887 0.7887 0.6949 0.6949 0.6180 0.6180 0.5726 0.5726 0.4626
0.1071 0.3556 0.2845 0.2845 0.3139 0.2994 0.2697 0.2518 0.2420 0.2442
0.2063 0.2036 0.1902 0.1764 0.1712 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17095858
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404232.90113575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34836276
PAW double counting = 61472.05256185 -59850.61577050
entropy T*S EENTRO = 0.00029508
eigenvalues EBANDS = -2529.27461949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68698833 eV
energy without entropy = -416.68728341 energy(sigma->0) = -416.68708669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.1348008E+00 (-0.7142564E-03)
number of electron 674.0000010 magnetization 0.6466452
augmentation part 200.2213840 magnetization 0.7410595
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.103078 electrons x Angstroem
Tr[quadrupol] -14320.605202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 6.409654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51453E-01 rms(broyden)= 0.51451E-01
rms(prec ) = 0.52893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
23.3577 2.6925 2.6925 2.0787 2.0787 2.1895 1.4519 1.3234 1.3234 1.1230
1.1230 0.8145 0.8145 0.6991 0.6991 0.6137 0.6137 0.5677 0.5677 0.5522
0.1071 0.3870 0.3529 0.2845 0.2845 0.3121 0.2965 0.2651 0.2523 0.2413
0.2413 0.2063 0.2036 0.1902 0.1764 0.1702 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06168123
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404221.40071789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21353764
PAW double counting = 61461.81809870 -59840.15544186
entropy T*S EENTRO = 0.00061135
eigenvalues EBANDS = -2540.89191744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82178912 eV
energy without entropy = -416.82240047 energy(sigma->0) = -416.82199290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12580
total energy-change (2. order) :-0.9178786E-01 (-0.9516888E-03)
number of electron 674.0000010 magnetization 0.5894506
augmentation part 200.2242091 magnetization 0.6660203
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.109514 electrons x Angstroem
Tr[quadrupol] -14320.191386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 6.483102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68608E-01 rms(broyden)= 0.68606E-01
rms(prec ) = 0.76528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
23.3409 3.3015 2.0807 2.0807 2.3923 1.9279 1.9279 1.3408 1.3408 1.1441
1.1441 0.8367 0.8367 0.7007 0.7007 0.6083 0.6083 0.5776 0.5776 0.5877
0.5202 0.1071 0.3621 0.2845 0.2845 0.3274 0.3080 0.2932 0.2621 0.2512
0.2416 0.2398 0.2063 0.2036 0.1902 0.1764 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13508886
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404208.96140254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11133519
PAW double counting = 61466.91436638 -59845.17619822
entropy T*S EENTRO = 0.00059484
eigenvalues EBANDS = -2553.46972063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91357697 eV
energy without entropy = -416.91417182 energy(sigma->0) = -416.91377525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) : 0.9787970E-02 (-0.5413901E-03)
number of electron 674.0000010 magnetization 0.2824083
augmentation part 200.2217809 magnetization 0.3372973
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.104637 electrons x Angstroem
Tr[quadrupol] -14319.893156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 5.882171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55233E-01 rms(broyden)= 0.55232E-01
rms(prec ) = 0.58416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
23.5119 4.4352 2.0904 2.0904 2.1076 2.0387 2.0387 1.3739 1.3739 1.1090
1.1090 0.8711 0.8711 0.8392 0.8392 0.6151 0.6151 0.5692 0.5692 0.6281
0.5668 0.1071 0.3781 0.2845 0.2845 0.3528 0.3089 0.3014 0.2826 0.2583
0.2508 0.2410 0.2399 0.2063 0.2036 0.1902 0.1764 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53418855
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404201.06404238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10359277
PAW double counting = 61472.57331390 -59850.85417336
entropy T*S EENTRO = 0.00049461
eigenvalues EBANDS = -2560.72952223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90378900 eV
energy without entropy = -416.90428361 energy(sigma->0) = -416.90395387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12492
total energy-change (2. order) :-0.1074870E+00 (-0.9611391E-03)
number of electron 674.0000010 magnetization 0.0234097
augmentation part 200.2228919 magnetization 0.0888569
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.089395 electrons x Angstroem
Tr[quadrupol] -14319.537452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction 4.491876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42063E-01 rms(broyden)= 0.42060E-01
rms(prec ) = 0.49079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
23.7710 4.9326 2.0844 2.0844 2.2883 2.2883 1.9681 1.3682 1.3682 1.0508
1.0508 0.9217 0.9217 0.8461 0.8461 0.6130 0.6130 0.6271 0.5636 0.5636
0.5338 0.5338 0.1071 0.3803 0.2845 0.2845 0.3509 0.3110 0.3014 0.2721
0.2540 0.2501 0.2413 0.2385 0.2063 0.2036 0.1902 0.1764 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14398013
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404191.62135236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97020079
PAW double counting = 61472.08902021 -59850.40880393
entropy T*S EENTRO = 0.00024240
eigenvalues EBANDS = -2568.71692240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01127600 eV
energy without entropy = -417.01151841 energy(sigma->0) = -417.01135680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.9320061E-01 (-0.5820462E-03)
number of electron 674.0000010 magnetization 0.0180576
augmentation part 200.2263427 magnetization 0.0925295
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.081438 electrons x Angstroem
Tr[quadrupol] -14319.344585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 3.849094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25531E-01 rms(broyden)= 0.25530E-01
rms(prec ) = 0.27242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
23.7836 6.3571 2.4450 2.4450 2.0775 2.0775 2.0287 1.3600 1.3600 1.0959
1.0959 1.0180 1.0180 0.8290 0.8290 0.6178 0.6178 0.6748 0.6748 0.6357
0.5636 0.5636 0.4461 0.1071 0.2845 0.2845 0.3630 0.3405 0.3115 0.2976
0.2698 0.2526 0.2475 0.2410 0.2387 0.2063 0.2036 0.1902 0.1764 0.1700
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50123745
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404185.84167901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86865815
PAW double counting = 61465.56402598 -59843.84783155
entropy T*S EENTRO = 0.00084381
eigenvalues EBANDS = -2573.88209060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10447661 eV
energy without entropy = -417.10532043 energy(sigma->0) = -417.10475789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12236
total energy-change (2. order) :-0.7964516E-01 (-0.6959953E-03)
number of electron 674.0000010 magnetization 0.0706665
augmentation part 200.2255771 magnetization 0.1159530
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.069008 electrons x Angstroem
Tr[quadrupol] -14319.169158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 3.055723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22053E-01 rms(broyden)= 0.22052E-01
rms(prec ) = 0.24213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
23.6626 8.4298 2.3966 2.3966 2.0803 2.0803 2.2338 1.3583 1.3583 1.2351
1.2351 1.0364 1.0364 0.8400 0.8400 0.6155 0.6155 0.6737 0.6737 0.6585
0.5657 0.5657 0.5307 0.1071 0.3865 0.2845 0.2845 0.3569 0.3240 0.3063
0.2992 0.2675 0.2525 0.2462 0.2410 0.2388 0.2063 0.2036 0.1902 0.1764
0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70792092
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404181.67405389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79694567
PAW double counting = 61467.13597993 -59845.40651697
entropy T*S EENTRO = 0.00096808
eigenvalues EBANDS = -2577.27772467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18412178 eV
energy without entropy = -417.18508986 energy(sigma->0) = -417.18444447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.6396554E-01 (-0.3022934E-03)
number of electron 674.0000010 magnetization -0.0224276
augmentation part 200.2207336 magnetization -0.0060614
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.055668 electrons x Angstroem
Tr[quadrupol] -14319.067989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 2.298898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15304E-01 rms(broyden)= 0.15304E-01
rms(prec ) = 0.17013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
23.7922 9.5583 2.4819 2.4819 2.2363 2.0794 2.0794 1.3561 1.3561 1.2277
1.2277 1.0370 1.0370 0.8603 0.8603 0.7415 0.7415 0.6914 0.6165 0.6165
0.5640 0.5640 0.5667 0.4379 0.1071 0.2845 0.2845 0.3615 0.3545 0.3121
0.3005 0.2912 0.2672 0.2525 0.2461 0.2413 0.2383 0.2063 0.2036 0.1902
0.1764 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95114536
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404179.95873305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73847356
PAW double counting = 61470.47199096 -59848.76881383
entropy T*S EENTRO = 0.00076319
eigenvalues EBANDS = -2578.21527265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24808731 eV
energy without entropy = -417.24885050 energy(sigma->0) = -417.24834171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.5888121E-01 (-0.1283981E-03)
number of electron 674.0000010 magnetization -0.1404478
augmentation part 200.2203187 magnetization -0.1175433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.047180 electrons x Angstroem
Tr[quadrupol] -14319.028302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 1.807602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11232E-01 rms(broyden)= 0.11231E-01
rms(prec ) = 0.14095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
24.0266 10.6414 2.6484 2.6484 2.0772 2.0772 2.1213 1.5426 1.3532 1.3532
1.1126 1.1126 1.0086 1.0086 0.8395 0.8395 0.7083 0.7083 0.6165 0.6165
0.5629 0.5629 0.5835 0.5639 0.1071 0.4000 0.3628 0.2845 0.2845 0.3344
0.3088 0.2998 0.2734 0.2644 0.2519 0.2454 0.2407 0.2388 0.2063 0.2036
0.1902 0.1764 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45987509
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404179.24267847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67723182
PAW double counting = 61469.39562381 -59847.72363305
entropy T*S EENTRO = 0.00063553
eigenvalues EBANDS = -2578.40638238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30696852 eV
energy without entropy = -417.30760405 energy(sigma->0) = -417.30718036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) :-0.5222475E-01 (-0.8888469E-04)
number of electron 674.0000010 magnetization -0.1183595
augmentation part 200.2224755 magnetization -0.0803291
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.039875 electrons x Angstroem
Tr[quadrupol] -14319.009982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.408760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11051E-01 rms(broyden)= 0.11051E-01
rms(prec ) = 0.11573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
23.9771 11.2797 2.6665 2.6665 1.9029 1.9029 1.7721 1.5822 1.5822 0.8721
0.8721 0.7946 0.7946 0.7235 0.7235 0.5827 0.5827 0.5908 0.5908 0.4578
0.4578 0.1220 0.3779 0.3551 0.3322 0.3217 0.3107 0.2960 0.1703 0.1682
0.1764 0.1903 0.2034 0.2066 0.2686 0.2563 0.2529 0.2449 0.2407 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06105129
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404178.82837150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62268940
PAW double counting = 61466.45681738 -59844.80146519
entropy T*S EENTRO = 0.00075582
eigenvalues EBANDS = -2578.40302961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35919327 eV
energy without entropy = -417.35994909 energy(sigma->0) = -417.35944521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9579
total energy-change (2. order) :-0.1324590E-01 (-0.1394906E-04)
number of electron 674.0000010 magnetization -0.0663034
augmentation part 200.2223082 magnetization -0.0318374
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035710 electrons x Angstroem
Tr[quadrupol] -14319.012575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.261604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83107E-02 rms(broyden)= 0.83106E-02
rms(prec ) = 0.92132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
23.8582 11.5649 2.7202 2.7202 1.9169 1.9169 1.8441 1.5826 1.5826 0.8528
0.8528 0.8995 0.8995 0.7352 0.7352 0.5778 0.5778 0.5989 0.5989 0.4910
0.4910 0.4148 0.1219 0.3575 0.3645 0.3314 0.3137 0.3010 0.3010 0.1703
0.1683 0.1764 0.1903 0.2036 0.2068 0.2682 0.2533 0.2533 0.2448 0.2404
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91390446
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404179.17346733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61147369
PAW double counting = 61467.15950999 -59845.50951648
entropy T*S EENTRO = 0.00066686
eigenvalues EBANDS = -2577.90736950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37243916 eV
energy without entropy = -417.37310603 energy(sigma->0) = -417.37266145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8882
total energy-change (2. order) :-0.4785841E-02 (-0.6876020E-05)
number of electron 674.0000010 magnetization -0.0472406
augmentation part 200.2216311 magnetization -0.0237336
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.031442 electrons x Angstroem
Tr[quadrupol] -14319.022598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.017005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69167E-02 rms(broyden)= 0.69166E-02
rms(prec ) = 0.88671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
23.8247 11.7189 2.7300 2.7300 1.9132 1.9132 2.0382 1.5846 1.5846 1.0084
1.0084 0.8407 0.8407 0.7519 0.7519 0.5784 0.5784 0.6208 0.6208 0.5224
0.5224 0.4490 0.1200 0.3848 0.3602 0.3367 0.3254 0.1703 0.1683 0.1765
0.1903 0.2036 0.2069 0.3087 0.2987 0.2863 0.2674 0.2534 0.2495 0.2430
0.2403 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66931419
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404179.86999307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61080086
PAW double counting = 61466.86657116 -59845.20658971
entropy T*S EENTRO = 0.00065049
eigenvalues EBANDS = -2576.98033806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37722501 eV
energy without entropy = -417.37787549 energy(sigma->0) = -417.37744183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7758
total energy-change (2. order) :-0.2953556E-02 (-0.3161654E-05)
number of electron 674.0000010 magnetization -0.0461288
augmentation part 200.2208348 magnetization -0.0289664
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028441 electrons x Angstroem
Tr[quadrupol] -14319.038050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.919966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51072E-02 rms(broyden)= 0.51070E-02
rms(prec ) = 0.68216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
23.8187 11.8075 2.7290 2.7290 1.9012 1.9012 2.2882 1.5836 1.5836 1.1761
0.8556 0.8556 0.8283 0.7572 0.7572 0.6957 0.6957 0.5898 0.5898 0.5852
0.5852 0.4938 0.4364 0.1298 0.3714 0.3543 0.3367 0.3281 0.1703 0.1683
0.1764 0.1904 0.2034 0.2067 0.3084 0.2979 0.2797 0.2669 0.2534 0.2489
0.2430 0.2404 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57228037
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404180.58056222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61157700
PAW double counting = 61466.10984562 -59844.43715777
entropy T*S EENTRO = 0.00065101
eigenvalues EBANDS = -2576.18917172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38017856 eV
energy without entropy = -417.38082957 energy(sigma->0) = -417.38039556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7248
total energy-change (2. order) :-0.1655183E-02 (-0.1982502E-05)
number of electron 674.0000010 magnetization -0.0203093
augmentation part 200.2207575 magnetization -0.0060467
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.025881 electrons x Angstroem
Tr[quadrupol] -14319.047448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.759922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38738E-02 rms(broyden)= 0.38737E-02
rms(prec ) = 0.48751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
23.7707 11.9251 3.1234 2.5382 2.5382 1.8950 1.8950 1.5952 1.5952 1.5598
0.8576 0.8576 0.9019 0.9019 0.7472 0.7472 0.5822 0.5822 0.6016 0.6016
0.6101 0.5503 0.4282 0.1337 0.3953 0.3644 0.3523 0.3361 0.3139 0.3139
0.1704 0.1683 0.1764 0.1904 0.2034 0.2067 0.2969 0.2745 0.2665 0.2534
0.2486 0.2428 0.2402 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41224053
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404181.13171215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61204253
PAW double counting = 61465.63883727 -59843.96293667
entropy T*S EENTRO = 0.00066833
eigenvalues EBANDS = -2575.48333273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38183374 eV
energy without entropy = -417.38250207 energy(sigma->0) = -417.38205652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.1249589E-02 (-0.3211419E-05)
number of electron 674.0000010 magnetization -0.0007481
augmentation part 200.2209162 magnetization 0.0062194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022766 electrons x Angstroem
Tr[quadrupol] -14319.062201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.600542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20328E-02 rms(broyden)= 0.20325E-02
rms(prec ) = 0.22552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
17.1118 11.9148 3.3118 2.2178 2.2178 1.4664 1.4664 1.6929 1.6929 1.1250
0.8103 0.8103 0.8811 0.5613 0.5613 0.6297 0.6297 0.5062 0.5062 0.5182
0.4186 0.1301 0.3891 0.3645 0.3645 0.3158 0.3119 0.3019 0.1685 0.1703
0.1759 0.1901 0.2042 0.2725 0.2674 0.2603 0.2316 0.2485 0.2409 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25286483
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404181.94025771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61388728
PAW double counting = 61465.60493875 -59843.93128745
entropy T*S EENTRO = 0.00067286
eigenvalues EBANDS = -2574.51626103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38308333 eV
energy without entropy = -417.38375619 energy(sigma->0) = -417.38330762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6828
total energy-change (2. order) :-0.8104480E-04 (-0.1367681E-05)
number of electron 674.0000010 magnetization -0.0019847
augmentation part 200.2208498 magnetization 0.0005522
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.019511 electrons x Angstroem
Tr[quadrupol] -14319.104449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.213267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17867E-02 rms(broyden)= 0.17864E-02
rms(prec ) = 0.24480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
17.4437 11.9855 3.6466 2.3765 2.0553 1.4681 1.4681 1.7220 1.7220 1.2978
0.9397 0.8037 0.8037 0.6637 0.6637 0.5863 0.5863 0.5165 0.5165 0.5005
0.4624 0.1274 0.4171 0.3756 0.3525 0.3525 0.1685 0.1703 0.1760 0.1902
0.2036 0.3154 0.3034 0.3034 0.2328 0.2715 0.2674 0.2583 0.2485 0.2414
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86559364
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404182.46438501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61653699
PAW double counting = 61465.49867651 -59843.82308920
entropy T*S EENTRO = 0.00067424
eigenvalues EBANDS = -2574.60953069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38316438 eV
energy without entropy = -417.38383862 energy(sigma->0) = -417.38338913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6722
total energy-change (2. order) :-0.4238419E-03 (-0.7810469E-06)
number of electron 674.0000010 magnetization -0.0038856
augmentation part 200.2207677 magnetization -0.0016228
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.016685 electrons x Angstroem
Tr[quadrupol] -14319.122624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.286415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14480E-02 rms(broyden)= 0.14476E-02
rms(prec ) = 0.20752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
17.7828 11.9564 4.0331 2.3706 2.0559 1.4717 1.4717 1.7134 1.7134 1.4899
1.0064 0.8148 0.8148 0.7635 0.7635 0.6027 0.6027 0.5127 0.5127 0.5302
0.5302 0.1234 0.4047 0.4047 0.3725 0.3725 0.1684 0.1703 0.1762 0.2031
0.1900 0.3200 0.3145 0.3013 0.2825 0.2322 0.2691 0.2670 0.2582 0.2483
0.2414 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93874480
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404182.83007928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61739088
PAW double counting = 61465.43962295 -59843.76583894
entropy T*S EENTRO = 0.00067632
eigenvalues EBANDS = -2574.31646409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38358822 eV
energy without entropy = -417.38426454 energy(sigma->0) = -417.38381366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5330
total energy-change (2. order) :-0.2142049E-03 (-0.3444159E-06)
number of electron 674.0000010 magnetization -0.0055975
augmentation part 200.2207279 magnetization -0.0030152
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.016091 electrons x Angstroem
Tr[quadrupol] -14319.130370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.336629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72419E-03 rms(broyden)= 0.72343E-03
rms(prec ) = 0.75290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
17.7571 11.9458 4.2009 2.3889 2.0708 1.4720 1.4720 1.6910 1.6910 1.4979
1.2705 0.8162 0.8162 0.8088 0.8088 0.5846 0.5846 0.5573 0.5573 0.0772
0.5391 0.4911 0.4195 0.4195 0.4123 0.3719 0.3719 0.1682 0.1700 0.1763
0.1900 0.2031 0.3188 0.3137 0.3016 0.2804 0.2317 0.2690 0.2654 0.2582
0.2403 0.2484 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98895945
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404182.97740785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61768131
PAW double counting = 61465.43025699 -59843.75717631
entropy T*S EENTRO = 0.00068376
eigenvalues EBANDS = -2574.21915892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38380243 eV
energy without entropy = -417.38448619 energy(sigma->0) = -417.38403035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6171
total energy-change (2. order) :-0.1898351E-03 (-0.3441575E-06)
number of electron 674.0000010 magnetization -0.0090607
augmentation part 200.2206381 magnetization -0.0061575
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.016160 electrons x Angstroem
Tr[quadrupol] -14319.132421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.342389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16348E-02 rms(broyden)= 0.16344E-02
rms(prec ) = 0.22925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
18.1029 11.9464 4.1895 2.4628 2.0644 1.5028 1.5028 1.6738 1.6738 1.4500
1.4500 0.8227 0.8227 0.8449 0.8449 0.0276 0.6148 0.6148 0.5847 0.5847
0.5779 0.4754 0.4754 0.4741 0.4153 0.3709 0.3709 0.1682 0.1700 0.1763
0.1900 0.2032 0.3155 0.3238 0.3010 0.3010 0.2309 0.2739 0.2670 0.2567
0.2567 0.2402 0.2476 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99471942
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.11264635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61799192
PAW double counting = 61465.38440568 -59843.71139220
entropy T*S EENTRO = 0.00068941
eigenvalues EBANDS = -2574.09011929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38399226 eV
energy without entropy = -417.38468167 energy(sigma->0) = -417.38422206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3902
total energy-change (2. order) :-0.1147325E-03 (-0.8064591E-07)
number of electron 674.0000010 magnetization -0.0070615
augmentation part 200.2205780 magnetization -0.0034992
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.016006 electrons x Angstroem
Tr[quadrupol] -14319.130941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.329579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12859E-02 rms(broyden)= 0.12855E-02
rms(prec ) = 0.17538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
12.4647 10.3861 3.4788 2.4022 1.9389 1.9389 1.4887 1.4887 1.1221 1.1221
0.9589 0.8058 0.8058 0.7300 0.7300 0.5435 0.5435 0.5845 0.5845 0.5492
0.0388 0.4659 0.4322 0.3893 0.3697 0.1761 0.1683 0.1700 0.1903 0.3375
0.3208 0.2999 0.2938 0.2310 0.2716 0.2653 0.2367 0.2442 0.2474 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98190930
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16063069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61807110
PAW double counting = 61465.31027720 -59843.63694566
entropy T*S EENTRO = 0.00068645
eigenvalues EBANDS = -2574.02983384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38410699 eV
energy without entropy = -417.38479345 energy(sigma->0) = -417.38433581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2932
total energy-change (2. order) :-0.6172936E-04 (-0.2054475E-07)
number of electron 674.0000010 magnetization -0.0087904
augmentation part 200.2205970 magnetization -0.0058514
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015908 electrons x Angstroem
Tr[quadrupol] -14319.126853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.321477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61670E-03 rms(broyden)= 0.61587E-03
rms(prec ) = 0.63411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
12.7980 10.1910 3.8108 2.3262 2.3262 1.9039 1.4984 1.4984 1.2157 1.2157
0.9664 0.7796 0.7796 0.7512 0.7512 0.5465 0.5465 0.5855 0.5855 0.0338
0.5686 0.4847 0.4342 0.4026 0.1760 0.1683 0.1700 0.1904 0.3753 0.3630
0.3358 0.3194 0.2998 0.2891 0.2276 0.2715 0.2654 0.2364 0.2492 0.2456
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97380758
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.10435817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61795062
PAW double counting = 61465.35389780 -59843.68079784
entropy T*S EENTRO = 0.00068288
eigenvalues EBANDS = -2574.07771074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38416872 eV
energy without entropy = -417.38485160 energy(sigma->0) = -417.38439635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3715
total energy-change (2. order) :-0.1603061E-03 (-0.6743969E-07)
number of electron 674.0000010 magnetization -0.0057869
augmentation part 200.2206217 magnetization -0.0026264
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.015839 electrons x Angstroem
Tr[quadrupol] -14319.125193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.315730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70488E-03 rms(broyden)= 0.70421E-03
rms(prec ) = 0.80661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
12.7967 10.2094 3.9004 2.5178 2.5178 1.4966 1.4966 1.8565 1.5959 1.2272
0.9540 0.7670 0.7670 0.7994 0.6866 0.6866 0.5591 0.5591 0.5874 0.5874
0.0339 0.5091 0.4660 0.4018 0.3790 0.3673 0.1683 0.1700 0.1759 0.1909
0.2021 0.3352 0.3213 0.2992 0.2992 0.2717 0.2668 0.2361 0.2547 0.2448
0.2461 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96806064
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.14474617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61790437
PAW double counting = 61465.31105266 -59843.63809065
entropy T*S EENTRO = 0.00068616
eigenvalues EBANDS = -2574.03155518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38432903 eV
energy without entropy = -417.38501519 energy(sigma->0) = -417.38455775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4135
total energy-change (2. order) :-0.1582851E-03 (-0.1005945E-06)
number of electron 674.0000010 magnetization -0.0046189
augmentation part 200.2205679 magnetization -0.0022040
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015984 electrons x Angstroem
Tr[quadrupol] -14319.118873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.280043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44020E-03 rms(broyden)= 0.43912E-03
rms(prec ) = 0.48689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
12.8098 10.2775 4.0479 2.6610 2.6610 1.4993 1.4993 1.8568 1.8568 1.2592
0.8811 0.8811 0.7683 0.7683 0.7571 0.7571 0.5930 0.5930 0.5565 0.5565
0.5774 0.0345 0.4623 0.4076 0.4076 0.3765 0.3593 0.1683 0.1700 0.1758
0.1910 0.1910 0.3334 0.3175 0.3003 0.2937 0.2717 0.2653 0.2361 0.2492
0.2464 0.2464 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93237365
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.15339958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61788888
PAW double counting = 61465.35300647 -59843.68036902
entropy T*S EENTRO = 0.00068279
eigenvalues EBANDS = -2573.98702965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38448731 eV
energy without entropy = -417.38517011 energy(sigma->0) = -417.38471491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.1713533E-03 (-0.7684972E-07)
number of electron 674.0000010 magnetization -0.0043374
augmentation part 200.2205295 magnetization -0.0024099
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.016225 electrons x Angstroem
Tr[quadrupol] -14319.109894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.202570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35658E-03 rms(broyden)= 0.35525E-03
rms(prec ) = 0.42278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
12.7511 10.2358 4.2709 2.9810 2.6116 2.1012 1.5339 1.5339 1.8321 1.2120
1.0333 1.0333 0.8157 0.8157 0.7864 0.6670 0.6670 0.6711 0.5297 0.5297
0.5928 0.0341 0.5011 0.5011 0.4046 0.4046 0.3749 0.1683 0.1700 0.1758
0.1896 0.1896 0.3340 0.3340 0.3161 0.2995 0.2917 0.2715 0.2650 0.2361
0.2491 0.2462 0.2462 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85489994
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.15823060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61781747
PAW double counting = 61465.35327845 -59843.68075523
entropy T*S EENTRO = 0.00068427
eigenvalues EBANDS = -2573.90471211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38465867 eV
energy without entropy = -417.38534294 energy(sigma->0) = -417.38488676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.1296239E-03 (-0.3576884E-07)
number of electron 674.0000010 magnetization -0.0043033
augmentation part 200.2205063 magnetization -0.0026803
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.016291 electrons x Angstroem
Tr[quadrupol] -14319.103995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.158855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27153E-03 rms(broyden)= 0.26977E-03
rms(prec ) = 0.27529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
12.1424 4.1288 4.1288 2.4999 2.4999 1.6394 1.2776 1.2776 1.1577 1.1577
1.0154 0.8165 0.8165 0.7346 0.7346 0.0209 0.6475 0.6475 0.5235 0.5235
0.5544 0.5367 0.4148 0.3893 0.3709 0.1680 0.1699 0.1890 0.1955 0.3324
0.3288 0.3131 0.2948 0.2303 0.2669 0.2715 0.2383 0.2452 0.2508 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81118505
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.15206553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61770703
PAW double counting = 61465.33709480 -59843.66451604
entropy T*S EENTRO = 0.00068201
eigenvalues EBANDS = -2573.86723476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38478829 eV
energy without entropy = -417.38547030 energy(sigma->0) = -417.38501563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3022
total energy-change (2. order) :-0.7501337E-04 (-0.2819626E-07)
number of electron 674.0000010 magnetization -0.0033025
augmentation part 200.2205036 magnetization -0.0018755
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.016349 electrons x Angstroem
Tr[quadrupol] -14319.097172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.065381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27355E-03 rms(broyden)= 0.27181E-03
rms(prec ) = 0.27455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
12.1396 4.6418 4.6418 2.6363 2.3768 1.2386 1.2386 1.7045 1.2689 1.1552
1.0883 1.0883 0.8205 0.8205 0.0215 0.7358 0.6652 0.6652 0.5383 0.5383
0.5381 0.5254 0.5254 0.3979 0.3799 0.3574 0.1699 0.1680 0.1891 0.1953
0.3286 0.3234 0.3100 0.2950 0.2288 0.2668 0.2713 0.2382 0.2508 0.2453
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71771076
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16738153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61768407
PAW double counting = 61465.32129968 -59843.64867992
entropy T*S EENTRO = 0.00068161
eigenvalues EBANDS = -2573.75853713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38486330 eV
energy without entropy = -417.38554492 energy(sigma->0) = -417.38509051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3391
total energy-change (2. order) :-0.8363852E-04 (-0.4913777E-07)
number of electron 674.0000010 magnetization -0.0026411
augmentation part 200.2204973 magnetization -0.0015530
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.016464 electrons x Angstroem
Tr[quadrupol] -14319.089559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.974617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20566E-03 rms(broyden)= 0.20335E-03
rms(prec ) = 0.20701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
12.2393 5.3702 5.3702 2.8886 2.3909 2.0486 1.2780 1.2780 1.4913 1.0731
1.0731 1.1044 0.8138 0.8138 0.0215 0.7276 0.7276 0.6438 0.5235 0.5235
0.5545 0.5545 0.5389 0.4193 0.3899 0.3771 0.1699 0.1680 0.1875 0.1927
0.3435 0.3274 0.3198 0.2962 0.2962 0.2244 0.2708 0.2656 0.2371 0.2495
0.2479 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62694707
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16837697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61763358
PAW double counting = 61465.33678605 -59843.66419963
entropy T*S EENTRO = 0.00068072
eigenvalues EBANDS = -2573.66677690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38494694 eV
energy without entropy = -417.38562766 energy(sigma->0) = -417.38517385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3580
total energy-change (2. order) :-0.6108342E-04 (-0.6381971E-07)
number of electron 674.0000010 magnetization -0.0014926
augmentation part 200.2204979 magnetization -0.0007190
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.016659 electrons x Angstroem
Tr[quadrupol] -14319.062013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.489155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14945E-03 rms(broyden)= 0.14625E-03
rms(prec ) = 0.15677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
12.2962 6.7159 4.3351 2.9319 2.2254 2.2254 1.3991 1.3991 1.4975 1.1162
1.0654 1.0654 0.8044 0.8044 0.0214 0.7423 0.7423 0.6622 0.5725 0.5725
0.5655 0.5581 0.4793 0.4793 0.3985 0.3862 0.1679 0.1699 0.1802 0.1904
0.3614 0.3410 0.3253 0.3209 0.2173 0.2974 0.2871 0.2704 0.2649 0.2355
0.2497 0.2477 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14148452
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16560008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61756633
PAW double counting = 61465.34139312 -59843.66880644
entropy T*S EENTRO = 0.00068121
eigenvalues EBANDS = -2573.18408583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38500803 eV
energy without entropy = -417.38568923 energy(sigma->0) = -417.38523509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1762729E-04 (-0.1355179E-07)
number of electron 674.0000010 magnetization -0.0018996
augmentation part 200.2204837 magnetization -0.0014454
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.016599 electrons x Angstroem
Tr[quadrupol] -14319.053840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.338813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89073E-04 rms(broyden)= 0.83587E-04
rms(prec ) = 0.96541E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
12.3496 7.1485 4.6748 3.1018 2.2286 2.2286 1.3931 1.3931 1.4888 1.1855
1.1113 0.9937 0.9937 0.7178 0.7178 0.7339 0.7339 0.0219 0.6834 0.6067
0.6067 0.5414 0.4760 0.4760 0.4063 0.3869 0.3684 0.3684 0.1679 0.1698
0.1809 0.1897 0.3380 0.3241 0.3084 0.2174 0.2215 0.2906 0.2709 0.2709
0.2620 0.2454 0.2428 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99114307
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16761398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61758703
PAW double counting = 61465.35070283 -59843.67810084
entropy T*S EENTRO = 0.00068028
eigenvalues EBANDS = -2573.03178317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38502565 eV
energy without entropy = -417.38570593 energy(sigma->0) = -417.38525241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) :-0.1630444E-04 (-0.1767440E-07)
number of electron 674.0000010 magnetization -0.0005968
augmentation part 200.2204826 magnetization -0.0000825
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.016553 electrons x Angstroem
Tr[quadrupol] -14319.050918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.288475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11144E-03 rms(broyden)= 0.10711E-03
rms(prec ) = 0.13802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
12.2622 7.2445 6.5893 2.9765 2.4970 1.9167 1.5419 1.2293 1.0876 1.0876
0.8873 0.0236 0.7467 0.7467 0.7217 0.6195 0.6195 0.6099 0.6099 0.5373
0.4342 0.4342 0.4144 0.3885 0.3885 0.1678 0.1701 0.1826 0.3321 0.2050
0.3189 0.3048 0.2941 0.2282 0.2350 0.2449 0.2505 0.2617 0.2694 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94080490
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.16215761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61755856
PAW double counting = 61465.34533156 -59843.67266493
entropy T*S EENTRO = 0.00068025
eigenvalues EBANDS = -2572.98695383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38504196 eV
energy without entropy = -417.38572221 energy(sigma->0) = -417.38526871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1128779E-04 (-0.2137436E-07)
number of electron 674.0000010 magnetization -0.0003916
augmentation part 200.2204670 magnetization -0.0002518
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.016430 electrons x Angstroem
Tr[quadrupol] -14319.048184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.237321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91534E-04 rms(broyden)= 0.86207E-04
rms(prec ) = 0.12754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
12.3210 7.2484 6.5690 2.9947 2.4812 2.1504 1.5440 1.3565 1.1280 1.0146
0.9295 0.0200 0.7781 0.6776 0.6776 0.7314 0.7314 0.5769 0.5769 0.5998
0.4474 0.4474 0.4672 0.3933 0.3933 0.3769 0.1678 0.1702 0.1805 0.1971
0.3178 0.3302 0.3042 0.2946 0.2238 0.2354 0.2712 0.2618 0.2618 0.2503
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88965078
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.17098077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61761511
PAW double counting = 61465.34579584 -59843.67305983
entropy T*S EENTRO = 0.00068015
eigenvalues EBANDS = -2572.92711367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38505325 eV
energy without entropy = -417.38573340 energy(sigma->0) = -417.38527996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.4818547E-05 (-0.7612447E-08)
number of electron 674.0000010 magnetization -0.0003916
augmentation part 200.2204670 magnetization -0.0002518
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.016421 electrons x Angstroem
Tr[quadrupol] -14319.048102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.237182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88951169
Ewald energy TEWEN = 354306.58172583
-Hartree energ DENC = -404183.17159652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61762062
PAW double counting = 61465.34859979 -59843.67587469
entropy T*S EENTRO = 0.00068060
eigenvalues EBANDS = -2572.92635870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38505806 eV
energy without entropy = -417.38573866 energy(sigma->0) = -417.38528493
--------------------------------------------------------------------------------------------------------
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 -73.9223 2 -73.9136 3 -73.9203 4 -73.9353 5 -73.9198
6 -73.9232 7 -73.9215 8 -73.9189 9 -73.9422 10 -73.9135
11 -73.9252 12 -73.9143 13 -73.9335 14 -73.9300 15 -73.9281
16 -73.9146 17 -74.4385 18 -74.4498 19 -74.4251 20 -74.4353
21 -74.4376 22 -74.4442 23 -74.4298 24 -74.4501 25 -74.4317
26 -74.4344 27 -74.4445 28 -74.4393 29 -74.4490 30 -74.4487
31 -74.4498 32 -74.4380 33 -74.4527 34 -74.4374 35 -74.4611
36 -74.4423 37 -74.4424 38 -74.4283 39 -74.4406 40 -74.4473
41 -74.4290 42 -74.4312 43 -74.4386 44 -74.4296 45 -74.4229
46 -74.4386 47 -74.4717 48 -74.4321 49 -73.9289 50 -73.9298
51 -73.9731 52 -73.9408 53 -74.0621 54 -73.8896 55 -73.9440
56 -73.9339 57 -73.9411 58 -73.9261 59 -73.9265 60 -73.9192
61 -73.9316 62 -73.9677 63 -73.8938 64 -73.9307 65 -40.1283
66 -39.4705 67 -39.5041 68 -40.3302 69 -76.4539 70 -76.5845
71 -76.6594 72 -75.7552 73 -94.9301
E-fermi : -0.2756 XC(G=0): -5.1276 alpha+bet : -5.3834
Fermi energy: -0.2755732855
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1626 1.00000
2 -21.0579 1.00000
3 -20.5594 1.00000
4 -20.2772 1.00000
5 -12.3507 1.00000
6 -9.8691 1.00000
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329 -0.2347 0.00562
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331 -0.2266 -0.02276
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371 2.0421 0.00000
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376 2.1339 0.00000
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384 2.3937 0.00000
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386 2.4641 0.00000
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388 2.7953 0.00000
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390 2.8178 0.00000
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397 3.6308 0.00000
398 4.2491 0.00000
399 4.3946 0.00000
400 4.4311 0.00000
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403 4.5240 0.00000
404 4.8004 0.00000
405 4.9706 0.00000
406 5.2056 0.00000
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408 5.2623 0.00000
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411 5.3409 0.00000
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421 6.0613 0.00000
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425 6.3595 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) -37.72653
E6 (eV) : -19.9502
E8 (eV) : -17.7764
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389736.82988389378.44504************ -251.50160 -214.17155 -11.64799
Hartree400018.08840399711.40285************ -185.79706 -183.97435 17.21663
E(xc) -2991.07963 -2991.13089 -3009.09451 -0.25557 -0.15416 -0.12767
Local ************************808208.39643 422.85455 401.67575 -9.32742
n-local 306.60993 300.69959 240.50774 1.31357 2.92100 1.96295
augment 3336.93267 3339.09380 3449.14342 0.19500 -1.75163 -0.75579
Kinetic 9878.31737 9868.96615 10132.83747 12.64609 -3.15246 3.28410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70515 -39.63216 -26.80541 0.02286 0.01906 -0.01455
-------------------------------------------------------------------------------------
Total -67.69931 -67.03521 -6.65295 -0.52216 1.41166 0.59028
in kB -35.07210 -34.72806 -3.44661 -0.27051 0.73132 0.30580
external pressure = -24.42 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.233E+01 0.798E+00 0.288E+04 -.232E+01 -.801E+00 -.288E+04 -.210E-01 0.968E-02 -.104E+01 0.195E-03 -.136E-03 -.678E-03
-.704E+00 -.154E+01 0.286E+04 0.710E+00 0.156E+01 -.286E+04 -.271E-02 -.132E-01 -.102E+01 -.270E-03 0.104E-03 -.424E-03
-.931E+00 -.202E+01 0.288E+04 0.886E+00 0.202E+01 -.288E+04 0.463E-01 -.829E-03 -.104E+01 -.828E-04 0.259E-03 -.538E-03
-.243E+01 -.389E+00 0.287E+04 0.240E+01 0.385E+00 -.287E+04 0.395E-01 0.358E-02 -.986E+00 -.534E-04 0.191E-03 -.385E-03
0.539E-01 -.230E+01 0.288E+04 -.440E-01 0.231E+01 -.287E+04 -.114E-01 -.196E-01 -.101E+01 0.212E-03 -.112E-03 -.436E-03
-.212E+01 0.130E+01 0.287E+04 0.212E+01 -.129E+01 -.287E+04 0.636E-02 -.134E-01 -.107E+01 -.222E-03 0.687E-04 -.337E-03
-.126E+01 0.392E+00 0.287E+04 0.128E+01 -.368E+00 -.287E+04 -.185E-01 -.223E-01 -.106E+01 0.237E-03 -.863E-04 -.341E-03
-.158E+01 0.442E+00 0.287E+04 0.156E+01 -.448E+00 -.287E+04 0.160E-01 0.887E-02 -.995E+00 0.396E-03 -.101E-03 -.463E-03
0.464E-01 -.389E+00 0.288E+04 -.589E-01 0.406E+00 -.288E+04 0.118E-01 -.165E-01 -.106E+01 0.352E-03 0.358E-05 -.614E-03
0.308E+00 -.182E+01 0.107E+04 -.319E+00 0.184E+01 -.107E+04 0.113E-01 -.293E-01 -.352E+00 -.117E-03 0.416E-03 -.972E-03
-.119E+01 0.374E+00 0.107E+04 0.118E+01 -.345E+00 -.107E+04 -.316E-02 -.307E-01 -.434E+00 -.490E-03 0.178E-03 -.111E-02
-.205E+01 -.209E+01 0.107E+04 0.204E+01 0.214E+01 -.107E+04 0.938E-03 -.510E-01 -.345E+00 0.202E-05 -.101E-03 -.109E-02
0.301E+01 -.875E-02 0.108E+04 -.301E+01 0.508E-01 -.108E+04 0.151E-01 -.367E-01 -.289E+00 0.610E-04 0.305E-03 -.109E-02
-.323E+00 0.171E+01 0.106E+04 0.312E+00 -.172E+01 -.106E+04 0.625E-02 0.235E-02 -.367E+00 0.372E-03 -.469E-04 -.930E-03
0.207E+01 0.344E+01 0.108E+04 -.206E+01 -.346E+01 -.108E+04 -.104E-01 0.204E-01 -.323E+00 0.551E-03 -.173E-03 -.106E-02
0.104E+01 -.694E+00 0.107E+04 -.101E+01 0.701E+00 -.107E+04 -.340E-01 -.160E-01 -.342E+00 0.214E-03 -.348E-03 -.993E-03
0.201E+01 0.252E+01 0.107E+04 -.197E+01 -.254E+01 -.107E+04 -.492E-01 0.145E-01 -.408E+00 -.307E-03 -.654E-04 -.105E-02
-.309E+01 0.395E+00 0.107E+04 0.307E+01 -.332E+00 -.107E+04 0.105E-01 -.597E-01 -.415E+00 -.669E-04 -.106E-03 -.115E-02
-.519E+00 -.537E+01 0.107E+04 0.531E+00 0.541E+01 -.106E+04 -.130E-01 -.349E-01 -.333E+00 0.107E-03 -.272E-03 -.103E-02
0.112E+01 0.260E+00 0.108E+04 -.111E+01 -.258E+00 -.108E+04 -.664E-02 0.109E-01 -.306E+00 0.494E-03 0.688E-05 -.109E-02
0.216E+01 -.498E+01 0.106E+04 -.215E+01 0.499E+01 -.106E+04 -.880E-02 -.246E-01 -.351E+00 0.883E-05 0.236E-03 -.886E-03
-.231E+01 0.356E+01 0.106E+04 0.234E+01 -.356E+01 -.106E+04 -.215E-01 -.169E-02 -.391E+00 -.535E-03 0.872E-05 -.955E-03
-.654E+00 0.468E+00 0.106E+04 0.639E+00 -.489E+00 -.106E+04 0.167E-01 0.195E-01 -.423E+00 -.217E-03 0.179E-03 -.802E-03
-.149E+01 0.465E+01 0.107E+04 0.145E+01 -.465E+01 -.107E+04 0.414E-01 -.170E-02 -.418E+00 0.289E-03 -.903E-04 -.989E-03
0.250E+00 -.204E+01 0.105E+04 -.232E+00 0.192E+01 -.105E+04 -.163E-01 0.112E+00 -.524E+00 -.368E-03 -.129E-03 -.837E-03
0.884E+01 0.159E+02 -.734E+03 -.879E+01 -.160E+02 0.734E+03 -.465E-01 0.301E-01 0.345E+00 0.530E-03 -.285E-03 -.865E-03
0.145E+02 -.438E+01 -.729E+03 -.145E+02 0.439E+01 0.729E+03 0.115E-01 -.802E-02 0.375E+00 0.198E-03 0.348E-03 -.871E-03
0.823E+01 0.906E+01 -.750E+03 -.833E+01 -.905E+01 0.750E+03 0.118E+00 -.109E-02 0.459E+00 0.122E-03 -.901E-04 -.766E-03
0.183E+01 -.327E+01 -.759E+03 -.186E+01 0.322E+01 0.758E+03 0.264E-01 0.348E-01 0.419E+00 -.154E-03 0.454E-03 -.852E-03
0.345E+01 0.137E+02 -.774E+03 -.341E+01 -.137E+02 0.774E+03 -.408E-01 -.142E-01 0.360E+00 0.216E-03 -.868E-04 -.743E-03
-.438E+01 -.617E+01 -.776E+03 0.436E+01 0.615E+01 0.776E+03 0.178E-01 0.161E-01 0.386E+00 0.223E-03 0.314E-03 -.819E-03
0.279E+01 0.556E+01 -.775E+03 -.279E+01 -.557E+01 0.775E+03 -.815E-02 0.269E-02 0.387E+00 0.529E-03 -.260E-03 -.728E-03
0.696E+01 -.529E+01 -.770E+03 -.695E+01 0.536E+01 0.770E+03 -.251E-01 -.854E-01 0.372E+00 -.120E-03 0.497E-03 -.784E-03
-.158E+02 -.673E+01 -.748E+03 0.158E+02 0.669E+01 0.747E+03 -.199E-01 0.359E-01 0.391E+00 -.166E-03 0.136E-04 -.103E-02
-.736E+01 0.138E+02 -.744E+03 0.747E+01 -.138E+02 0.743E+03 -.130E+00 -.102E-01 0.462E+00 -.127E-03 -.330E-03 -.954E-03
-.136E+01 -.681E+01 -.725E+03 0.129E+01 0.683E+01 0.724E+03 0.637E-01 -.212E-01 0.252E+00 0.122E-03 -.929E-04 -.104E-02
-.983E+01 0.539E+01 -.773E+03 0.979E+01 -.543E+01 0.773E+03 0.257E-01 0.531E-01 0.328E+00 -.535E-03 -.138E-03 -.853E-03
-.623E+01 -.164E+02 -.757E+03 0.624E+01 0.165E+02 0.756E+03 -.162E-01 -.692E-01 0.383E+00 0.108E-03 -.106E-03 -.895E-03
-.237E+01 -.137E+01 -.782E+03 0.232E+01 0.137E+01 0.782E+03 0.474E-01 -.198E-01 0.391E+00 -.251E-03 -.257E-03 -.727E-03
0.425E+01 -.199E+02 -.785E+03 -.423E+01 0.197E+02 0.785E+03 -.164E-01 0.227E+00 0.103E-02 -.209E-03 0.838E-04 -.863E-03
-.357E+01 0.622E+01 -.781E+03 0.360E+01 -.621E+01 0.781E+03 -.332E-01 -.132E-01 0.369E+00 -.498E-03 -.658E-04 -.771E-03
0.159E+02 0.585E+02 -.244E+04 -.156E+02 -.589E+02 0.244E+04 -.318E+00 0.388E+00 0.744E+00 0.161E-03 -.303E-03 -.390E-03
0.287E+02 0.559E+02 -.260E+04 -.287E+02 -.560E+02 0.260E+04 -.376E-01 0.116E+00 0.100E+01 0.450E-03 -.282E-03 -.421E-03
0.677E+02 0.534E+02 -.250E+04 -.681E+02 -.542E+02 0.249E+04 0.438E+00 0.849E+00 0.196E+01 0.307E-03 -.561E-04 -.235E-03
-.804E+01 0.675E+02 -.258E+04 0.807E+01 -.675E+02 0.258E+04 -.317E-01 0.447E-02 0.794E+00 -.198E-03 -.206E-03 -.542E-03
0.251E+02 -.800E+02 -.245E+04 -.247E+02 0.808E+02 0.245E+04 -.483E+00 -.827E+00 0.264E+01 0.432E-04 0.112E-03 -.331E-03
0.150E+02 -.250E+02 -.262E+04 -.150E+02 0.252E+02 0.262E+04 0.645E-01 -.135E+00 0.933E+00 -.315E-03 0.210E-03 -.526E-03
0.522E+02 -.213E+02 -.256E+04 -.526E+02 0.215E+02 0.256E+04 0.449E+00 -.216E+00 0.130E+01 -.456E-04 0.473E-03 -.360E-03
0.849E+01 0.727E+01 -.263E+04 -.852E+01 -.722E+01 0.263E+04 0.229E-01 -.580E-01 0.993E+00 0.664E-04 0.314E-03 -.550E-03
0.903E+01 0.117E+02 -.263E+04 -.909E+01 -.119E+02 0.263E+04 0.561E-01 0.107E+00 0.988E+00 0.165E-03 -.249E-03 -.221E-03
-.919E+01 0.122E+02 -.261E+04 0.903E+01 -.122E+02 0.261E+04 0.155E+00 0.954E-02 0.992E+00 -.188E-03 0.424E-04 -.182E-03
-.304E+02 0.177E+02 -.263E+04 0.304E+02 -.177E+02 0.262E+04 0.218E-01 0.390E-02 0.952E+00 -.419E-03 -.159E-03 -.356E-03
-.795E+02 0.246E+02 -.253E+04 0.795E+02 -.247E+02 0.253E+04 0.399E-02 0.824E-01 0.447E+00 -.274E-03 -.191E-03 -.354E-03
-.167E+02 -.304E+02 -.262E+04 0.167E+02 0.304E+02 0.262E+04 -.182E-01 -.155E-01 0.104E+01 0.328E-03 0.416E-04 -.398E-03
-.429E+02 -.764E+02 -.246E+04 0.431E+02 0.762E+02 0.246E+04 -.254E+00 0.101E+00 0.595E+00 0.262E-04 -.156E-04 -.352E-03
-.613E+01 -.583E+02 -.261E+04 0.623E+01 0.585E+02 0.261E+04 -.908E-01 -.199E+00 0.104E+01 -.766E-04 -.609E-04 -.355E-03
-.436E+02 -.282E+02 -.260E+04 0.437E+02 0.282E+02 0.260E+04 -.957E-02 -.413E-01 0.102E+01 -.194E-04 0.332E-03 -.343E-03
-.109E+02 0.280E+02 -.216E+03 0.105E+02 -.282E+02 0.209E+03 0.606E+00 -.222E+00 0.724E+01 -.125E-04 -.544E-05 0.380E-04
-.191E+02 0.516E+01 -.235E+03 0.194E+02 -.662E+01 0.230E+03 -.538E+00 0.150E+01 0.552E+01 -.250E-05 -.109E-04 0.456E-04
-.124E+02 0.424E+02 -.321E+03 0.170E+02 -.470E+02 0.325E+03 -.461E+01 0.460E+01 -.394E+01 0.260E-04 -.158E-04 0.472E-04
0.280E+02 -.847E+02 -.347E+03 -.289E+02 0.921E+02 0.351E+03 0.855E+00 -.709E+01 -.452E+01 0.117E-04 -.953E-06 0.315E-04
-.110E+03 -.240E+03 -.169E+04 0.113E+03 0.275E+03 0.169E+04 -.355E+01 -.345E+02 -.458E+01 -.182E-04 -.779E-04 0.204E-03
0.153E+03 -.220E+02 -.181E+04 -.174E+03 0.813E+01 0.178E+04 0.210E+02 0.139E+02 0.329E+02 0.864E-04 -.371E-04 0.255E-03
-.181E+03 0.252E+03 -.169E+04 0.201E+03 -.282E+03 0.171E+04 -.203E+02 0.301E+02 -.230E+02 -.866E-04 -.139E-07 0.120E-03
0.268E+03 0.874E+02 -.169E+04 -.313E+03 -.982E+02 0.170E+04 0.455E+02 0.109E+02 -.480E+01 0.511E-04 -.616E-04 0.182E-03
-.140E+03 -.736E+02 -.181E+04 0.141E+03 0.783E+02 0.183E+04 -.117E+01 -.496E+01 -.175E+02 -.410E-04 -.691E-04 0.142E-03
-----------------------------------------------------------------------------------------------
-.377E+02 -.141E+02 0.121E+02 -.369E-12 -.284E-12 -.841E-11 0.377E+02 0.141E+02 -.121E+02 0.677E-05 -.288E-03 -.420E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99781 6.36545 0.02276 0.005297 -0.001714 -0.002671
9.61521 8.76668 0.01830 0.005101 0.000165 0.008061
8.22951 6.36690 0.02879 0.001404 -0.004700 -0.009777
6.84195 8.76582 0.03674 -0.002553 0.003191 -0.005178
12.38162 3.96428 0.02303 0.003559 -0.006016 -0.013381
10.99973 1.56150 0.03320 0.002029 0.002190 0.000903
9.61462 3.96487 0.02938 0.003036 -0.002729 -0.007581
2.68410 1.56263 0.01721 -0.004637 0.006749 -0.010449
15.15756 8.76620 0.04114 0.003286 0.000703 -0.002737
13.76890 6.36809 0.02082 0.001850 -0.001980 -0.002477
12.38329 8.76649 0.02567 0.003590 -0.000023 0.007863
5.45701 6.36681 0.02596 -0.001240 -0.001871 -0.012464
8.22815 1.56305 0.02988 0.000285 -0.000204 0.002153
6.84494 3.96373 0.02791 -0.000614 0.001854 -0.013472
5.45694 1.56219 0.02423 0.003538 0.002714 -0.004227
4.06991 3.96406 0.01567 -0.000397 0.000472 -0.017337
12.38316 7.16003 2.31917 0.000210 -0.005956 0.007328
10.99765 4.75489 2.32461 -0.010234 -0.001639 0.000343
9.61406 7.16243 2.31965 -0.007093 -0.000658 0.008489
13.76648 4.75750 2.30365 0.017210 0.005541 0.013639
10.99913 9.55952 2.32514 -0.004175 -0.007568 0.010731
4.06772 2.35588 2.30938 -0.001200 -0.001788 0.000058
8.23018 9.56101 2.31913 -0.007228 -0.009149 0.014705
12.38261 2.35059 2.32032 -0.003901 -0.005404 0.000967
8.22770 4.75869 2.32344 -0.010118 0.002694 0.006099
6.83854 7.15736 2.32862 -0.000855 -0.003955 0.020719
5.45363 4.75523 2.30979 0.000290 0.012142 0.025777
15.15748 7.15696 2.32704 0.005897 -0.013413 0.016254
9.61551 2.35158 2.32800 -0.000616 -0.002373 0.005919
13.76917 9.55778 2.33108 0.000687 -0.000618 0.006066
6.84266 2.35569 2.32361 -0.002291 -0.001300 -0.001897
16.54258 9.54655 2.34630 0.001585 -0.006606 0.007430
5.45502 3.14097 4.56481 0.009941 0.018218 -0.014560
4.06176 5.54466 4.55609 0.013714 -0.005826 -0.000993
2.66574 3.14306 4.55847 0.022275 0.005203 -0.017355
12.37641 5.54585 4.56953 -0.002095 -0.005934 -0.031236
6.84433 0.75208 4.58952 -0.001513 -0.007947 -0.032771
10.99667 7.95127 4.58486 -0.000877 -0.006857 -0.031426
4.06627 0.75268 4.58147 -0.013037 -0.013026 -0.033619
13.76865 7.95769 4.58281 -0.006049 -0.015927 -0.018932
9.61382 5.54667 4.57917 -0.013936 -0.008772 -0.021602
8.23840 3.14566 4.58213 -0.017176 0.007290 -0.028479
6.83517 5.54617 4.57347 -0.010097 -0.008463 0.005151
10.99349 3.14119 4.59177 -0.023800 0.012947 -0.027969
8.22586 7.96052 4.57743 -0.006160 -0.023452 -0.013301
1.28977 0.74463 4.59097 0.001903 -0.021171 -0.026072
5.45424 7.93140 4.62123 -0.001320 -0.014483 -0.018412
9.61449 0.74349 4.59906 -0.002653 -0.002187 -0.029828
6.84730 3.91809 6.85452 0.001837 -0.001066 0.076347
5.45003 1.53356 6.88145 0.005284 -0.004176 -0.010100
4.04042 3.90970 6.81109 0.014382 -0.011833 0.044598
8.22539 1.53676 6.89730 -0.006968 0.000808 0.004695
5.44500 6.31784 6.88983 -0.008264 -0.011384 0.083731
15.14550 8.74332 6.90022 -0.008132 0.003369 0.002118
13.74332 6.34527 6.83661 -0.006131 -0.012258 0.034035
12.37726 8.74646 6.88778 -0.008524 -0.005564 -0.004432
2.66966 1.53339 6.87968 0.001285 -0.014354 -0.006517
12.36773 3.93976 6.87681 -0.004933 -0.006548 -0.004061
10.99051 1.54005 6.89914 -0.009342 -0.006004 -0.010002
9.60907 3.94016 6.90580 -0.012634 -0.012443 0.019963
9.60844 8.74513 6.88381 -0.015116 -0.025589 -0.014138
8.23261 6.34804 6.84578 -0.018924 -0.048224 0.114216
6.83973 8.74524 6.89744 0.009969 -0.010886 -0.017127
10.99155 6.34524 6.88367 -0.011346 -0.015332 -0.025287
8.42191 3.37444 9.51346 0.167168 -0.436355 0.574721
8.11582 5.31264 8.88284 -0.201542 0.040803 1.184903
5.47758 4.89366 9.65733 -0.018369 0.083721 0.108110
4.77824 6.28102 9.66348 -0.097513 0.252722 0.206756
8.02950 5.63251 9.87877 0.149631 0.300395 -0.104083
4.86126 5.47421 9.13165 0.091094 0.006823 -0.064619
8.52833 3.31031 10.51260 -0.027084 0.103853 -0.477034
6.31939 4.31547 11.14777 0.224208 0.140461 0.031143
7.76381 4.61762 11.14650 -0.160859 -0.179307 -1.466385
-----------------------------------------------------------------------------------
total drift: -0.000371 -0.000101 -0.004128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1115869474 eV
energy without entropy= -455.1122675474 energy(sigma->0) = -455.11181381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.272 7.197 7.835
18 0.366 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.272 7.198 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.839
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.836
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.190 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.218 7.215 7.809
50 0.375 0.215 7.203 7.793
51 0.373 0.215 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.192 7.767
54 0.374 0.212 7.208 7.794
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.799
61 0.375 0.215 7.202 7.792
62 0.380 0.223 7.211 7.814
63 0.373 0.211 7.207 7.791
64 0.375 0.214 7.203 7.792
65 1.127 0.600 0.330 2.056
66 1.069 0.591 0.289 1.949
67 1.134 0.661 0.339 2.134
68 1.183 0.632 0.357 2.171
69 0.150 0.632 0.000 0.782
70 0.147 0.640 0.000 0.787
71 0.151 0.631 0.000 0.782
72 0.153 0.627 0.000 0.780
73 0.521 0.666 0.097 1.285
--------------------------------------------------
tot 29.31 21.29 462.24 512.84
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): 5922.459
User time (sec): 4796.498
System time (sec): 1125.962
Elapsed time (sec): 5933.259
Maximum memory used (kb): 218036.
Average memory used (kb): N/A
Minor page faults: 204190
Major page faults: 0
Voluntary context switches: 3370