iterations/neb0_image04_iter28_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 2024.09.19 15:05:10
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 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 28 2.77 35 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 17 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 23 2.77 20 2.77 27 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 19 2.77 21 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.75 46 2.76 22 2.77 23 2.77 44 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 6 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 43 2.77 26 2.77 20 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 33 2.77 40 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 35 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77
41 2.78 61 2.79 63 2.79 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 46 2.77 37 2.77 44 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 51 2.80
63 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79
51 2.81
56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.81
62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.79 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.602 0.340 0.327- 71 0.99 66 2.23
66 0.453 0.561 0.308- 69 1.03 65 2.23 62 2.26
67 0.245 0.504 0.327- 70 0.99 68 1.56
68 0.118 0.655 0.326- 70 0.97 67 1.56 53 2.64
69 0.427 0.596 0.341- 66 1.03
70 0.156 0.565 0.311- 68 0.97 67 0.99
71 0.598 0.343 0.361- 65 0.99
72 0.342 0.450 0.382-
73 0.458 0.479 0.380-
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)
0.660186200 0.662481080 0.001158360
0.410297660 0.912537710 0.001057610
0.410377060 0.662490770 0.001290010
0.160252580 0.912530350 0.001284530
0.910263730 0.412380760 0.001232830
0.910351620 0.162440890 0.001181900
0.660345240 0.412493850 0.001167260
0.160144080 0.162529220 0.001025470
0.910302760 0.912524390 0.001386350
0.910149820 0.662527320 0.001216470
0.660141530 0.912515670 0.001221900
0.160342490 0.662427410 0.001226540
0.660315840 0.162437930 0.001172170
0.410372530 0.412451850 0.001356210
0.410311460 0.162408620 0.001253420
0.160315360 0.412374740 0.001248520
0.743683630 0.745546810 0.080234240
0.743660660 0.495519890 0.080297690
0.493468760 0.745820450 0.080307930
0.993887580 0.495598630 0.080204910
0.493649760 0.995566170 0.080314560
0.243759560 0.245633330 0.080265630
0.243766420 0.995720790 0.080072140
0.994016940 0.245544220 0.080343290
0.493278590 0.495852970 0.080464150
0.243562220 0.745329880 0.080507540
0.243606470 0.495635470 0.080469190
0.994169740 0.745156330 0.080459710
0.743835900 0.245535780 0.080229120
0.743715030 0.995478710 0.080326260
0.493368060 0.245734160 0.080394890
0.994274800 0.994588270 0.080640430
0.327788560 0.328338180 0.158050700
0.077066790 0.578050500 0.157656340
0.077062740 0.328120990 0.157774960
0.827047600 0.577909580 0.157683930
0.577519620 0.078695650 0.157954220
0.577310840 0.828109710 0.157881910
0.327275700 0.078252500 0.157816370
0.827037880 0.828811930 0.157817600
0.577420540 0.577711800 0.158123360
0.577956160 0.328279930 0.158030960
0.327375460 0.578273810 0.158272510
0.826887010 0.328339830 0.158115580
0.327303100 0.828436970 0.157890040
0.076970040 0.078293820 0.157804220
0.078332080 0.826569640 0.158948780
0.827255040 0.078475740 0.157961860
0.413635960 0.408581870 0.236983400
0.411591700 0.160034990 0.236859850
0.160738840 0.407209080 0.235435130
0.661028100 0.160845360 0.237520560
0.161203890 0.659192580 0.236970280
0.909729390 0.911909200 0.237000020
0.908117520 0.661703050 0.235811800
0.660310620 0.911342530 0.236843010
0.161047650 0.159932580 0.236831080
0.910082350 0.410581190 0.236917030
0.910719450 0.160861650 0.236926350
0.661277050 0.410166830 0.238091140
0.411112290 0.910382590 0.236837510
0.411975490 0.660454670 0.237230350
0.161416930 0.911375370 0.236938040
0.660691050 0.660534740 0.236922050
0.602150870 0.340227180 0.326617410
0.453479230 0.560919190 0.307643780
0.245216500 0.504159850 0.327036550
0.118366120 0.654979400 0.326200920
0.426852780 0.595700210 0.340908530
0.155535360 0.564944550 0.311097950
0.598250490 0.343250500 0.360503780
0.341851400 0.449881710 0.382413680
0.457999900 0.478663540 0.380446640
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)
0.66018620 0.66248108 0.00115836
0.41029766 0.91253771 0.00105761
0.41037706 0.66249077 0.00129001
0.16025258 0.91253035 0.00128453
0.91026373 0.41238076 0.00123283
0.91035162 0.16244089 0.00118190
0.66034524 0.41249385 0.00116726
0.16014408 0.16252922 0.00102547
0.91030276 0.91252439 0.00138635
0.91014982 0.66252732 0.00121647
0.66014153 0.91251567 0.00122190
0.16034249 0.66242741 0.00122654
0.66031584 0.16243793 0.00117217
0.41037253 0.41245185 0.00135621
0.41031146 0.16240862 0.00125342
0.16031536 0.41237474 0.00124852
0.74368363 0.74554681 0.08023424
0.74366066 0.49551989 0.08029769
0.49346876 0.74582045 0.08030793
0.99388758 0.49559863 0.08020491
0.49364976 0.99556617 0.08031456
0.24375956 0.24563333 0.08026563
0.24376642 0.99572079 0.08007214
0.99401694 0.24554422 0.08034329
0.49327859 0.49585297 0.08046415
0.24356222 0.74532988 0.08050754
0.24360647 0.49563547 0.08046919
0.99416974 0.74515633 0.08045971
0.74383590 0.24553578 0.08022912
0.74371503 0.99547871 0.08032626
0.49336806 0.24573416 0.08039489
0.99427480 0.99458827 0.08064043
0.32778856 0.32833818 0.15805070
0.07706679 0.57805050 0.15765634
0.07706274 0.32812099 0.15777496
0.82704760 0.57790958 0.15768393
0.57751962 0.07869565 0.15795422
0.57731084 0.82810971 0.15788191
0.32727570 0.07825250 0.15781637
0.82703788 0.82881193 0.15781760
0.57742054 0.57771180 0.15812336
0.57795616 0.32827993 0.15803096
0.32737546 0.57827381 0.15827251
0.82688701 0.32833983 0.15811558
0.32730310 0.82843697 0.15789004
0.07697004 0.07829382 0.15780422
0.07833208 0.82656964 0.15894878
0.82725504 0.07847574 0.15796186
0.41363596 0.40858187 0.23698340
0.41159170 0.16003499 0.23685985
0.16073884 0.40720908 0.23543513
0.66102810 0.16084536 0.23752056
0.16120389 0.65919258 0.23697028
0.90972939 0.91190920 0.23700002
0.90811752 0.66170305 0.23581180
0.66031062 0.91134253 0.23684301
0.16104765 0.15993258 0.23683108
0.91008235 0.41058119 0.23691703
0.91071945 0.16086165 0.23692635
0.66127705 0.41016683 0.23809114
0.41111229 0.91038259 0.23683751
0.41197549 0.66045467 0.23723035
0.16141693 0.91137537 0.23693804
0.66069105 0.66053474 0.23692205
0.60215087 0.34022718 0.32661741
0.45347923 0.56091919 0.30764378
0.24521650 0.50415985 0.32703655
0.11836612 0.65497940 0.32620092
0.42685278 0.59570021 0.34090853
0.15553536 0.56494455 0.31109795
0.59825049 0.34325050 0.36050378
0.34185140 0.44988171 0.38241368
0.45799990 0.47866354 0.38044664
position of ions in cartesian coordinates (Angst):
10.99184758 6.36083606 0.03365315
9.60753481 8.76176385 0.03072612
8.22229266 6.36092910 0.03747790
6.83526953 8.76169318 0.03731870
12.37801348 3.95948879 0.03581669
10.99345900 1.55968208 0.03433705
9.60781940 3.96057463 0.03391172
2.67647363 1.56053019 0.02979238
15.15096688 8.76163595 0.04027681
13.76342525 6.36128004 0.03534139
12.37740631 8.76155223 0.03549914
5.44983347 6.36032075 0.03563395
8.22132122 1.55965366 0.03405437
6.83616445 3.96017136 0.03940117
5.44938550 1.55937224 0.03641487
4.06337848 3.95943099 0.03627252
12.37804577 7.15839468 2.33099824
10.99177964 4.75775216 2.33284162
9.60545575 7.16102204 2.33313911
13.76645665 4.75850818 2.33014613
10.99191513 9.55896461 2.33333173
4.06419338 2.35845731 2.33191020
8.22234097 9.56044920 2.32628885
12.38172700 2.35760171 2.33416641
8.21766539 4.76095024 2.33767768
6.83204780 7.15631182 2.33893827
5.44837018 4.75886190 2.33782411
15.15299530 7.15464547 2.33754869
9.60794835 2.35752068 2.33084949
13.76387862 9.55812486 2.33367164
6.83213649 2.35942543 2.33566551
16.53687331 9.54957527 2.34279904
5.45428451 3.15255092 4.59175414
4.05882513 5.55017280 4.58029703
2.67330875 3.15046556 4.58374323
12.37300523 5.54881975 4.58109859
6.83914686 0.75559913 4.58895116
10.99117071 7.95112535 4.58685038
4.06226128 0.75134421 4.58494629
13.76376184 7.95786774 4.58498202
9.60431892 5.54692076 4.59386509
8.22754445 3.15199163 4.59118065
6.83520991 5.55231691 4.59819826
10.98774762 3.15256676 4.59363906
8.22117437 7.95426755 4.58708658
1.28737683 0.75174095 4.58459330
5.45050643 7.93633831 4.61784553
9.60671911 0.75348766 4.58917312
6.85089273 3.92301361 6.88493950
5.45042129 1.53658175 6.88135008
4.03943798 3.90983272 6.83995853
8.22038964 1.54436255 6.90054530
5.44145161 6.32926141 6.88455834
15.14119971 8.75572919 6.88542236
13.73632405 6.35336578 6.85090170
12.37277776 8.75028828 6.88086084
2.67209708 1.53559845 6.88051424
12.36602671 3.94221015 6.88301130
10.98878266 1.54451895 6.88328206
9.60525056 3.93823166 6.91712202
9.60461973 8.74107138 6.88070105
8.22872728 6.34137942 6.89211400
6.84177598 8.75060360 6.88362169
10.98665537 6.34214821 6.88315714
8.56201772 3.26670358 9.48902374
8.13710519 5.38568590 8.93779402
5.51347489 4.84070905 9.50120077
4.94315805 6.28880841 9.47692370
8.03470724 5.71963712 9.90421526
4.85614605 5.42433554 9.03814599
8.53553422 3.29573210 10.47350454
6.28396814 4.31955552 11.11004000
7.73124540 4.59590530 11.05289274
--------------------------------------------------------------------------------------------------------
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 4608 (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) : 0.4227991E+04 (-0.2539349E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.098192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433487
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405611.28687039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21698357
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00279102
eigenvalues EBANDS = 2472.42173119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.99146715 eV
energy without entropy = 4227.98867613 energy(sigma->0) = 4227.99053681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4333146E+04 (-0.3929739E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.098192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433487
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405611.28687039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21698357
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00017494
eigenvalues EBANDS = -1860.72192506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.15480517 eV
energy without entropy = -105.15498011 energy(sigma->0) = -105.15486349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3212113E+03 (-0.3007119E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.098192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433487
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405611.28687039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21698357
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00573732
eigenvalues EBANDS = -2181.93881348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36613122 eV
energy without entropy = -426.37186854 energy(sigma->0) = -426.36804366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8536401E+01 (-0.8422364E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.098192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433487
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405611.28687039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21698357
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063359
eigenvalues EBANDS = -2190.48011047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90253194 eV
energy without entropy = -434.91316553 energy(sigma->0) = -434.90607647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2874507E+00 (-0.2866028E+00)
number of electron 674.0000010 magnetization 69.7871799
augmentation part 188.7024090 magnetization 54.6216457
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.098192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01
rms(prec ) = 0.10020E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433487
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405611.28687039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21698357
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072388
eigenvalues EBANDS = -2190.76765148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18998266 eV
energy without entropy = -435.20070653 energy(sigma->0) = -435.19355728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5687570E+02 (-0.1141707E+02)
number of electron 674.0000011 magnetization 66.4623151
augmentation part 198.5142641 magnetization 48.0672675
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.117683 electrons x Angstroem
Tr[quadrupol] -14302.482463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -0.081705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67820E+01 rms(broyden)= 0.67818E+01
rms(prec ) = 0.69724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57022780
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404871.33802996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.33681916
PAW double counting = 52083.72196451 -50374.90951150
entropy T*S EENTRO = 0.00143033
eigenvalues EBANDS = -2791.81776056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31428704 eV
energy without entropy = -378.31571737 energy(sigma->0) = -378.31476382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) :-0.1204963E+03 (-0.1607618E+02)
number of electron 674.0000010 magnetization 63.3630532
augmentation part 194.4708348 magnetization 52.6738100
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.940739 electrons x Angstroem
Tr[quadrupol] -14325.536556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025891 eV
added-field ion interaction -18.994622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90293E+01 rms(broyden)= 0.90291E+01
rms(prec ) = 0.10107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
1.4103 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.63182504
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405680.85908231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30547949
PAW double counting = 57225.53593137 -55562.74941241
entropy T*S EENTRO = 0.00178367
eigenvalues EBANDS = -2023.79770488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.81060686 eV
energy without entropy = -498.81239053 energy(sigma->0) = -498.81120141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.1027428E+03 (-0.6160177E+01)
number of electron 674.0000011 magnetization 61.8702162
augmentation part 201.1293578 magnetization 46.7181591
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.809588 electrons x Angstroem
Tr[quadrupol] -14314.772262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019175 eV
added-field ion interaction 16.346538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44664E+01 rms(broyden)= 0.44662E+01
rms(prec ) = 0.55409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
1.7916 0.5676 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.97970109
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405104.02364054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.27301808
PAW double counting = 60428.48090379 -58800.56289121
entropy T*S EENTRO = 0.00110157
eigenvalues EBANDS = -2503.33655203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06778607 eV
energy without entropy = -396.06888764 energy(sigma->0) = -396.06815326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.1219128E+03 (-0.4852230E+01)
number of electron 674.0000010 magnetization 59.4997360
augmentation part 197.3408310 magnetization 47.2250175
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.236709 electrons x Angstroem
Tr[quadrupol] -14306.956844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.306490 eV
added-field ion interaction -46.038646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89235E+01 rms(broyden)= 0.89232E+01
rms(prec ) = 0.12446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
2.1971 0.7456 0.3052 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.30720159
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404984.12484544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23395602
PAW double counting = 61197.38884419 -59574.44122717
entropy T*S EENTRO = 0.00283447
eigenvalues EBANDS = -2676.46792989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.98059304 eV
energy without entropy = -517.98342752 energy(sigma->0) = -517.98153787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) : 0.1275164E+03 (-0.4342365E+01)
number of electron 674.0000011 magnetization 57.9365350
augmentation part 201.4623151 magnetization 40.9441914
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.914372 electrons x Angstroem
Tr[quadrupol] -14315.149911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024460 eV
added-field ion interaction 4.821482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40208E+01 rms(broyden)= 0.40204E+01
rms(prec ) = 0.43966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.2898 0.7513 0.3868 0.2548 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44935956
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405129.54862979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15403116
PAW double counting = 62348.93686956 -60736.52616121
entropy T*S EENTRO = 0.00223031
eigenvalues EBANDS = -2448.05243520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.46416243 eV
energy without entropy = -390.46639274 energy(sigma->0) = -390.46490587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9787
total energy-change (2. order) : 0.1768652E+02 (-0.8205151E+00)
number of electron 674.0000011 magnetization 56.9961119
augmentation part 201.4901116 magnetization 40.4067826
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.236638 electrons x Angstroem
Tr[quadrupol] -14314.436818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 0.541751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17922E+01 rms(broyden)= 0.17922E+01
rms(prec ) = 0.18863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.9758 0.8083 0.8083 0.3708 0.2903 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19245013
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405134.02933238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77872202
PAW double counting = 62682.78884378 -61071.74278897
entropy T*S EENTRO = -0.01128208
eigenvalues EBANDS = -2419.87483149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.77764580 eV
energy without entropy = -372.76636372 energy(sigma->0) = -372.77388511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.4839828E+01 (-0.4888167E+00)
number of electron 674.0000011 magnetization 56.0482533
augmentation part 201.0002964 magnetization 39.4678257
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.040344 electrons x Angstroem
Tr[quadrupol] -14313.480037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 0.028010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12369E+01 rms(broyden)= 0.12368E+01
rms(prec ) = 0.13199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.9375 0.8496 0.8496 0.5091 0.3078 0.3078 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68029986
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405134.15614918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34141017
PAW double counting = 61981.35643826 -60361.23691456
entropy T*S EENTRO = -0.00376942
eigenvalues EBANDS = -2429.71936175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.61747342 eV
energy without entropy = -377.61370400 energy(sigma->0) = -377.61621695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.2937599E+01 (-0.1512589E+00)
number of electron 674.0000011 magnetization 53.6841407
augmentation part 200.8230555 magnetization 37.3685540
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.035398 electrons x Angstroem
Tr[quadrupol] -14313.663277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.235808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11857E+01
rms(prec ) = 0.12533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.9738 0.9760 0.9760 0.7243 0.1077 0.3287 0.3287 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88810933
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405151.47493600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.18868407
PAW double counting = 61938.82864346 -60317.49789897
entropy T*S EENTRO = -0.00022845
eigenvalues EBANDS = -2414.60801881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.55507219 eV
energy without entropy = -380.55484373 energy(sigma->0) = -380.55499604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) :-0.3525651E+01 (-0.9678809E-01)
number of electron 674.0000011 magnetization 51.3271623
augmentation part 200.5739177 magnetization 35.3216319
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.010787 electrons x Angstroem
Tr[quadrupol] -14314.873423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.056879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10137E+01 rms(broyden)= 0.10137E+01
rms(prec ) = 0.10604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.0956 1.0587 1.0587 0.9231 0.5090 0.1077 0.3547 0.2870 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70921380
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405197.09226576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73540153
PAW double counting = 62007.38459331 -60385.48761745
entropy T*S EENTRO = -0.00755669
eigenvalues EBANDS = -2370.44306561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08072369 eV
energy without entropy = -384.07316700 energy(sigma->0) = -384.07820479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.3086892E+01 (-0.6456494E-01)
number of electron 674.0000011 magnetization 48.9033748
augmentation part 200.4101375 magnetization 33.0818944
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.052790 electrons x Angstroem
Tr[quadrupol] -14315.827296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 0.278363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86429E+00 rms(broyden)= 0.86427E+00
rms(prec ) = 0.93021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.1508 1.1022 1.1022 1.0037 0.5593 0.1077 0.3719 0.3082 0.3082 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93061901
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405233.51906294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.54750995
PAW double counting = 62072.77216902 -60451.12423101
entropy T*S EENTRO = -0.00429589
eigenvalues EBANDS = -2334.89089687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.16761556 eV
energy without entropy = -387.16331967 energy(sigma->0) = -387.16618359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.3036818E+01 (-0.6454650E-01)
number of electron 674.0000011 magnetization 44.5364633
augmentation part 200.3021429 magnetization 29.1269581
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.052536 electrons x Angstroem
Tr[quadrupol] -14316.505862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.433773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67028E+00 rms(broyden)= 0.67026E+00
rms(prec ) = 0.70298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7781
1.9718 1.9718 1.0995 0.8085 0.8085 0.6562 0.1077 0.3494 0.2942 0.2787
0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08602954
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405257.40550323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.54476151
PAW double counting = 62065.40612233 -60443.86427987
entropy T*S EENTRO = -0.00774394
eigenvalues EBANDS = -2312.08439327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.20443374 eV
energy without entropy = -390.19668981 energy(sigma->0) = -390.20185243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.5915582E+01 (-0.2108376E+00)
number of electron 674.0000011 magnetization 40.1327599
augmentation part 200.1659767 magnetization 26.0625431
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.013686 electrons x Angstroem
Tr[quadrupol] -14317.218825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.009502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71463E+00 rms(broyden)= 0.71461E+00
rms(prec ) = 0.76337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
2.4579 2.4579 1.0082 0.8585 0.8585 0.6865 0.1077 0.3436 0.3436 0.3067
0.2572 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66183407
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405280.89634028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.13571674
PAW double counting = 61900.86885430 -60278.11898096
entropy T*S EENTRO = -0.01152605
eigenvalues EBANDS = -2291.88014664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.12001563 eV
energy without entropy = -396.10848958 energy(sigma->0) = -396.11617361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12021
total energy-change (2. order) :-0.4484953E+01 (-0.1997309E+00)
number of electron 674.0000011 magnetization 37.3202282
augmentation part 200.1187106 magnetization 24.8219882
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.078610 electrons x Angstroem
Tr[quadrupol] -14317.389669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -2.290847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67127E+00 rms(broyden)= 0.67126E+00
rms(prec ) = 0.75137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
2.6088 2.6088 0.8864 0.8864 0.8432 0.8432 0.1077 0.3926 0.3926 0.2993
0.2993 0.2572 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36130988
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405288.30549178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.58697196
PAW double counting = 61708.42893872 -60084.05066750
entropy T*S EENTRO = -0.01714828
eigenvalues EBANDS = -2285.72945436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60496817 eV
energy without entropy = -400.58781989 energy(sigma->0) = -400.59925208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2854466E+01 (-0.8537949E-01)
number of electron 674.0000011 magnetization 34.4132838
augmentation part 200.1166830 magnetization 23.1706887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075179 electrons x Angstroem
Tr[quadrupol] -14317.420490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -2.863775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63873E+00 rms(broyden)= 0.63872E+00
rms(prec ) = 0.69176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
2.8882 2.5604 0.9562 0.9562 0.7817 0.7817 0.4680 0.4680 0.1077 0.3155
0.2975 0.2975 0.2122 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78839751
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405282.91313541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.59577663
PAW double counting = 61635.22377552 -60010.24675051
entropy T*S EENTRO = -0.02142656
eigenvalues EBANDS = -2292.00664419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.45943384 eV
energy without entropy = -403.43800727 energy(sigma->0) = -403.45229165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.2359759E+01 (-0.7175585E-01)
number of electron 674.0000011 magnetization 29.5702877
augmentation part 200.0875946 magnetization 19.4512348
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.065841 electrons x Angstroem
Tr[quadrupol] -14317.464314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -2.704541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56896E+00 rms(broyden)= 0.56895E+00
rms(prec ) = 0.60848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
4.0842 2.2621 1.1942 1.1942 0.7677 0.7677 0.7662 0.6501 0.1077 0.3563
0.3138 0.3138 0.2571 0.2131 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94766946
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405276.44173947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82682719
PAW double counting = 61606.28288942 -59981.24845496
entropy T*S EENTRO = -0.01285794
eigenvalues EBANDS = -2299.29410008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.81919320 eV
energy without entropy = -405.80633526 energy(sigma->0) = -405.81490722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.3226603E+01 (-0.1353098E+00)
number of electron 674.0000011 magnetization 23.5501746
augmentation part 200.0465903 magnetization 15.0145035
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.062332 electrons x Angstroem
Tr[quadrupol] -14317.495618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.746349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50048E+00 rms(broyden)= 0.50047E+00
rms(prec ) = 0.55673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
6.7993 2.1179 1.4203 1.4203 0.8390 0.8390 0.8442 0.5240 0.5240 0.1077
0.3351 0.3351 0.2862 0.2594 0.2116 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90587480
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405264.82554288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.11908606
PAW double counting = 61626.07358863 -60001.87801614
entropy T*S EENTRO = -0.01668530
eigenvalues EBANDS = -2310.54467428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04579594 eV
energy without entropy = -409.02911063 energy(sigma->0) = -409.04023417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12817
total energy-change (2. order) :-0.3052574E+01 (-0.1554134E+00)
number of electron 674.0000011 magnetization 21.1647043
augmentation part 200.0498779 magnetization 15.4946914
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025506 electrons x Angstroem
Tr[quadrupol] -14317.388779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.971595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57989E+00 rms(broyden)= 0.57988E+00
rms(prec ) = 0.62292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
7.4757 2.1275 1.4950 1.4950 0.8629 0.8629 0.8138 0.5427 0.5427 0.1077
0.3393 0.3393 0.2786 0.2647 0.2108 0.2001 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68072344
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405240.04272353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40142215
PAW double counting = 61627.75683292 -60004.44842474
entropy T*S EENTRO = -0.02997921
eigenvalues EBANDS = -2336.53679448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09837026 eV
energy without entropy = -412.06839106 energy(sigma->0) = -412.08837719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.1293510E+01 (-0.1974602E-01)
number of electron 674.0000011 magnetization 21.2043671
augmentation part 200.0535588 magnetization 16.7213571
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005742 electrons x Angstroem
Tr[quadrupol] -14317.085475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.201605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57032E+00 rms(broyden)= 0.57032E+00
rms(prec ) = 0.60707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0117
7.3686 2.1176 1.4778 1.4778 0.8546 0.8546 0.8176 0.5492 0.5492 0.1077
0.3407 0.3407 0.2765 0.2693 0.2130 0.2235 0.1901 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45073192
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.13907540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08132500
PAW double counting = 61605.22685653 -59982.07431996
entropy T*S EENTRO = -0.02436826
eigenvalues EBANDS = -2354.03360336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39188035 eV
energy without entropy = -413.36751210 energy(sigma->0) = -413.38375760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.1896945E+00 (-0.2027279E-02)
number of electron 674.0000011 magnetization 21.2952864
augmentation part 200.0579157 magnetization 16.7949822
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005799 electrons x Angstroem
Tr[quadrupol] -14317.081681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.203616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56895E+00 rms(broyden)= 0.56895E+00
rms(prec ) = 0.60558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
7.3711 2.1226 1.4773 1.4773 0.8545 0.8545 0.8181 0.5485 0.5485 0.2252
0.1077 0.3408 0.3408 0.2761 0.2694 0.2212 0.2134 0.1896 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44872025
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.42450381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89265802
PAW double counting = 61605.65663036 -59982.50841202
entropy T*S EENTRO = -0.02464277
eigenvalues EBANDS = -2353.74259811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58157490 eV
energy without entropy = -413.55693213 energy(sigma->0) = -413.57336064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) : 0.2036124E-01 (-0.4968293E-03)
number of electron 674.0000011 magnetization 20.5414233
augmentation part 200.0534157 magnetization 16.0116527
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003936 electrons x Angstroem
Tr[quadrupol] -14317.087235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.138205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56857E+00 rms(broyden)= 0.56857E+00
rms(prec ) = 0.60289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
7.6437 2.0717 1.4514 1.4514 0.8436 0.8436 0.6619 0.6619 0.8580 0.5617
0.5617 0.1077 0.3436 0.3436 0.2768 0.2739 0.2331 0.2331 0.2116 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51413252
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.85255557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90933234
PAW double counting = 61600.96343633 -59977.76587814
entropy T*S EENTRO = -0.02506063
eigenvalues EBANDS = -2353.42519369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56121366 eV
energy without entropy = -413.53615303 energy(sigma->0) = -413.55286012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13442
total energy-change (2. order) : 0.7157476E-01 (-0.5220893E-02)
number of electron 674.0000011 magnetization 19.4190066
augmentation part 200.0970909 magnetization 15.0025582
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.014284 electrons x Angstroem
Tr[quadrupol] -14317.141723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.501504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54005E+00 rms(broyden)= 0.54004E+00
rms(prec ) = 0.56381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
7.8369 2.0632 1.4409 1.4409 0.8720 0.8720 0.8420 0.8420 0.8707 0.5556
0.5556 0.1077 0.3427 0.3427 0.2779 0.2680 0.2322 0.2322 0.2102 0.2075
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15082764
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405224.96383373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03646532
PAW double counting = 61639.29394411 -60016.22902674
entropy T*S EENTRO = -0.02460427
eigenvalues EBANDS = -2351.87398441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48963890 eV
energy without entropy = -413.46503463 energy(sigma->0) = -413.48143748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13113
total energy-change (2. order) : 0.2529398E+00 (-0.4778776E-02)
number of electron 674.0000011 magnetization 19.4542756
augmentation part 200.1248362 magnetization 15.4336149
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022139 electrons x Angstroem
Tr[quadrupol] -14317.126226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.777288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52514E+00 rms(broyden)= 0.52514E+00
rms(prec ) = 0.54439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
7.8906 2.0658 1.4403 1.4403 0.9311 0.9311 0.8422 0.8422 0.8691 0.5533
0.5533 0.3423 0.3423 0.1077 0.2776 0.2691 0.2096 0.2096 0.1900 0.1900
0.1882 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87503496
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.07756270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30894716
PAW double counting = 61665.39141244 -60042.43797367
entropy T*S EENTRO = -0.02145814
eigenvalues EBANDS = -2353.39567237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23669915 eV
energy without entropy = -413.21524101 energy(sigma->0) = -413.22954643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.2326007E-01 (-0.1241057E-03)
number of electron 674.0000011 magnetization 19.3110487
augmentation part 200.1236676 magnetization 15.2746903
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022088 electrons x Angstroem
Tr[quadrupol] -14317.128495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.775483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52489E+00 rms(broyden)= 0.52489E+00
rms(prec ) = 0.54413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
7.9500 2.0654 1.4444 1.4444 0.9919 0.9919 0.8427 0.8427 0.8601 0.5532
0.5532 0.3422 0.3422 0.2425 0.2425 0.1077 0.2788 0.2670 0.2356 0.2356
0.2116 0.2116 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87684034
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.15924223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33172619
PAW double counting = 61664.94071571 -60041.98630704
entropy T*S EENTRO = -0.02165418
eigenvalues EBANDS = -2353.31609104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21343908 eV
energy without entropy = -413.19178490 energy(sigma->0) = -413.20622102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) : 0.3286799E-01 (-0.7232521E-04)
number of electron 674.0000011 magnetization 19.5446036
augmentation part 200.1241327 magnetization 15.5742066
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022068 electrons x Angstroem
Tr[quadrupol] -14317.122512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.774784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52566E+00 rms(broyden)= 0.52566E+00
rms(prec ) = 0.54495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
7.8463 2.0710 1.4395 1.4395 1.0193 0.9434 0.9434 0.8431 0.8431 0.8598
0.5469 0.5469 0.3509 0.3509 0.1077 0.3410 0.3410 0.2753 0.2702 0.2364
0.2364 0.1936 0.2122 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87753919
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405222.80833844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36686073
PAW double counting = 61668.25270715 -60045.31603049
entropy T*S EENTRO = -0.02084704
eigenvalues EBANDS = -2353.65303537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18057109 eV
energy without entropy = -413.15972405 energy(sigma->0) = -413.17362208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.2499887E-01 (-0.6596069E-04)
number of electron 674.0000011 magnetization 21.8709489
augmentation part 200.1256778 magnetization 17.7771800
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021941 electrons x Angstroem
Tr[quadrupol] -14317.134382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.770321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52611E+00 rms(broyden)= 0.52611E+00
rms(prec ) = 0.54550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
7.5608 2.7131 2.0732 1.4510 1.4510 1.0039 1.0039 0.8456 0.8456 0.8346
0.5490 0.5490 0.4496 0.4496 0.1077 0.3425 0.3425 0.2767 0.2667 0.2628
0.2628 0.2117 0.1938 0.2063 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88200276
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405223.35658196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33988916
PAW double counting = 61663.84834981 -60040.88820044
entropy T*S EENTRO = -0.02209216
eigenvalues EBANDS = -2353.12951032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20556996 eV
energy without entropy = -413.18347780 energy(sigma->0) = -413.19820591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17001
total energy-change (2. order) :-0.7751948E-01 (-0.4118238E-02)
number of electron 674.0000011 magnetization 27.1586166
augmentation part 200.1259322 magnetization 21.7693928
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.012636 electrons x Angstroem
Tr[quadrupol] -14317.206240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.443642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49466E+00 rms(broyden)= 0.49466E+00
rms(prec ) = 0.51063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
7.3930 6.1013 2.0094 1.5284 1.5284 1.0634 1.0634 0.8473 0.8473 0.7683
0.5889 0.5889 0.5899 0.5899 0.1077 0.3546 0.3356 0.3194 0.3194 0.2788
0.2788 0.2521 0.2119 0.1932 0.2048 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20869101
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405226.84684247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27943402
PAW double counting = 61630.60093337 -60007.46754023
entropy T*S EENTRO = -0.03085236
eigenvalues EBANDS = -2350.14748596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28308944 eV
energy without entropy = -413.25223708 energy(sigma->0) = -413.27280532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) : 0.4373384E+00 (-0.1785330E-01)
number of electron 674.0000011 magnetization 31.8873477
augmentation part 200.1247237 magnetization 23.6615123
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.008130 electrons x Angstroem
Tr[quadrupol] -14317.239010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.285442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48238E+00 rms(broyden)= 0.48237E+00
rms(prec ) = 0.49449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
9.0685 7.4340 1.9323 1.6170 1.6170 1.0430 1.0430 0.8650 0.8650 0.6229
0.6229 0.7167 0.6191 0.6191 0.1077 0.3879 0.3879 0.3237 0.3237 0.2712
0.2712 0.2439 0.2188 0.2188 0.2117 0.1924 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93777772
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405229.45098863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98324621
PAW double counting = 61588.95550380 -59965.69956027
entropy T*S EENTRO = -0.01430295
eigenvalues EBANDS = -2348.67800013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84575107 eV
energy without entropy = -412.83144813 energy(sigma->0) = -412.84098342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.9155041E+00 (-0.1495369E-01)
number of electron 674.0000011 magnetization 32.4381263
augmentation part 200.0988792 magnetization 22.7535175
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.023070 electrons x Angstroem
Tr[quadrupol] -14317.038084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.878804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62301E+00 rms(broyden)= 0.62300E+00
rms(prec ) = 0.63284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
9.3329 7.3885 1.9241 1.6228 1.6228 1.0453 1.0453 0.8648 0.8648 0.7175
0.6250 0.6250 0.6155 0.6155 0.3906 0.3906 0.1077 0.3235 0.3235 0.2705
0.2705 0.2407 0.2212 0.2212 0.2119 0.1923 0.2031 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53112651
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405221.34093688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23190402
PAW double counting = 61557.41160286 -59934.27532062
entropy T*S EENTRO = -0.00905997
eigenvalues EBANDS = -2357.60013610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93024700 eV
energy without entropy = -411.92118703 energy(sigma->0) = -411.92722701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12922
total energy-change (2. order) :-0.2483794E-01 (-0.2590608E-03)
number of electron 674.0000011 magnetization 19.7354689
augmentation part 200.0970917 magnetization 9.9363541
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.024191 electrons x Angstroem
Tr[quadrupol] -14317.020785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.921508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64414E+00 rms(broyden)= 0.64414E+00
rms(prec ) = 0.65389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
9.1510 4.0142 2.0480 1.6836 1.5870 1.5870 0.9529 0.9529 0.8986 0.8986
0.7557 0.7557 0.6427 0.5726 0.5726 0.4691 0.1077 0.3731 0.3186 0.3186
0.2831 0.2831 0.2670 0.2563 0.2119 0.2068 0.2068 0.1935 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57382837
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405220.71325230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24073850
PAW double counting = 61555.19375882 -59932.07112865
entropy T*S EENTRO = -0.00780225
eigenvalues EBANDS = -2358.29180060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95508493 eV
energy without entropy = -411.94728269 energy(sigma->0) = -411.95248418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1781500E+01 (-0.4967223E-01)
number of electron 674.0000011 magnetization 11.9778386
augmentation part 200.0541397 magnetization 7.3196875
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039841 electrons x Angstroem
Tr[quadrupol] -14316.794717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.517677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56796E+00 rms(broyden)= 0.56792E+00
rms(prec ) = 0.57559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
12.6992 3.4470 3.4470 2.0894 1.6361 1.6361 0.8846 0.8846 0.9585 0.9585
0.8435 0.8435 0.5387 0.5387 0.5669 0.5669 0.4405 0.1077 0.3376 0.3376
0.2877 0.2877 0.2882 0.2683 0.2533 0.2119 0.2065 0.2065 0.1934 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16996801
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405205.41693211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86247960
PAW double counting = 61537.10312625 -59913.65812424
entropy T*S EENTRO = -0.02778528
eigenvalues EBANDS = -2373.88989027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73658486 eV
energy without entropy = -413.70879958 energy(sigma->0) = -413.72732310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) :-0.5842263E+00 (-0.2230996E-01)
number of electron 674.0000011 magnetization 4.6149263
augmentation part 200.0576377 magnetization 2.7594251
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071464 electrons x Angstroem
Tr[quadrupol] -14316.098848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 2.082611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48846E+00 rms(broyden)= 0.48844E+00
rms(prec ) = 0.49405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
14.9517 3.5634 3.5634 2.1191 1.6222 1.6222 1.0066 1.0066 0.8649 0.8649
0.8263 0.8263 0.5033 0.5033 0.5652 0.5268 0.5268 0.1077 0.3472 0.3472
0.2956 0.2956 0.2787 0.2787 0.2469 0.2469 0.2119 0.2057 0.2057 0.1933
0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73479949
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405177.46830164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96905510
PAW double counting = 61499.77692507 -59876.70475594
entropy T*S EENTRO = 0.01258999
eigenvalues EBANDS = -2401.76169638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32081113 eV
energy without entropy = -414.33340112 energy(sigma->0) = -414.32500780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17762
total energy-change (2. order) :-0.5618787E+00 (-0.1290224E-01)
number of electron 674.0000011 magnetization 4.1446316
augmentation part 200.1030748 magnetization 3.3204276
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.087824 electrons x Angstroem
Tr[quadrupol] -14315.635544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 2.297348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32369E+00 rms(broyden)= 0.32368E+00
rms(prec ) = 0.32779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
15.0102 3.5611 3.5611 2.1176 1.6113 1.6113 1.0041 1.0041 0.8638 0.8638
0.8251 0.8251 0.5715 0.5040 0.5040 0.5111 0.5111 0.1077 0.3462 0.3462
0.2921 0.2921 0.2781 0.2781 0.2522 0.2119 0.2052 0.2052 0.1943 0.1871
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94946011
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405157.22937472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25972332
PAW double counting = 61471.78779673 -59848.89828786
entropy T*S EENTRO = 0.00676369
eigenvalues EBANDS = -2421.87934426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88268982 eV
energy without entropy = -414.88945351 energy(sigma->0) = -414.88494438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13400
total energy-change (2. order) :-0.1205794E+00 (-0.3954622E-03)
number of electron 674.0000011 magnetization 4.3702230
augmentation part 200.1073480 magnetization 3.6753411
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.085292 electrons x Angstroem
Tr[quadrupol] -14315.571802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 2.231100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31088E+00 rms(broyden)= 0.31088E+00
rms(prec ) = 0.31416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
15.2836 3.6661 3.6661 2.0495 1.6381 1.6381 0.9701 0.9701 0.8358 0.8358
0.8145 0.8145 0.8134 0.8134 0.5138 0.5138 0.5773 0.5147 0.5147 0.1077
0.3389 0.3389 0.3069 0.2897 0.2897 0.2723 0.2572 0.2572 0.2119 0.2058
0.2058 0.1933 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88322493
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405155.03512540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14882527
PAW double counting = 61481.73815636 -59858.86985509
entropy T*S EENTRO = 0.00537095
eigenvalues EBANDS = -2423.99443946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00326926 eV
energy without entropy = -415.00864021 energy(sigma->0) = -415.00505957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15404
total energy-change (2. order) :-0.2333482E+00 (-0.1374461E-02)
number of electron 674.0000011 magnetization 2.2975741
augmentation part 200.1089936 magnetization 1.6713991
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.089030 electrons x Angstroem
Tr[quadrupol] -14315.257259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 2.328899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26258E+00 rms(broyden)= 0.26258E+00
rms(prec ) = 0.26900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
17.8649 3.7333 3.7333 1.9022 1.9022 1.7889 1.0776 1.0776 0.8878 0.8878
0.9595 0.9595 0.7850 0.7850 0.6049 0.5519 0.5519 0.5027 0.5027 0.1077
0.3690 0.3238 0.3238 0.3132 0.2880 0.2880 0.2639 0.2546 0.2483 0.2119
0.2058 0.2058 0.1933 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98100515
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405144.23724411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86975969
PAW double counting = 61515.55277775 -59892.93817986
entropy T*S EENTRO = 0.00495011
eigenvalues EBANDS = -2434.59025937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23661745 eV
energy without entropy = -415.24156756 energy(sigma->0) = -415.23826749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17640
total energy-change (2. order) :-0.5830423E+00 (-0.5918988E-02)
number of electron 674.0000011 magnetization 0.5296207
augmentation part 200.1608958 magnetization 0.5133346
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.129899 electrons x Angstroem
Tr[quadrupol] -14314.101790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction 2.235246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22862E+00 rms(broyden)= 0.22861E+00
rms(prec ) = 0.24757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
19.6695 3.6696 3.6696 2.0847 2.0847 1.6755 1.0640 1.0640 1.0137 1.0137
0.8946 0.8946 0.7641 0.7641 0.6043 0.5915 0.5915 0.5138 0.5138 0.1077
0.3925 0.3584 0.3166 0.3166 0.2906 0.2906 0.2661 0.2661 0.2534 0.2060
0.2060 0.1933 0.2119 0.2100 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88709039
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405101.18263082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94546935
PAW double counting = 61565.46498669 -59943.78767226
entropy T*S EENTRO = 0.00213993
eigenvalues EBANDS = -2476.26961623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81965977 eV
energy without entropy = -415.82179970 energy(sigma->0) = -415.82037308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16519
total energy-change (2. order) :-0.1444643E+00 (-0.2487495E-02)
number of electron 674.0000011 magnetization -0.9117278
augmentation part 200.1906337 magnetization -0.5099618
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.151029 electrons x Angstroem
Tr[quadrupol] -14313.486048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction 2.148226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20646E+00 rms(broyden)= 0.20645E+00
rms(prec ) = 0.22248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
21.6860 3.5622 3.5622 2.2214 2.2214 1.6680 1.0989 1.0989 1.0883 1.0883
0.8752 0.8752 0.7835 0.7835 0.6678 0.6678 0.5852 0.5071 0.5071 0.4498
0.1077 0.3800 0.3265 0.3265 0.2963 0.2864 0.2864 0.2711 0.2542 0.2458
0.2119 0.2058 0.2058 0.1933 0.1824 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79989658
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405078.28032552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60592518
PAW double counting = 61574.96559695 -59953.66977318
entropy T*S EENTRO = 0.00299885
eigenvalues EBANDS = -2498.50901616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96412411 eV
energy without entropy = -415.96712296 energy(sigma->0) = -415.96512373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15777
total energy-change (2. order) :-0.6468021E-01 (-0.1426826E-02)
number of electron 674.0000011 magnetization -0.7704439
augmentation part 200.2038194 magnetization -0.1524796
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.166707 electrons x Angstroem
Tr[quadrupol] -14312.949130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction 1.376437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19618E+00 rms(broyden)= 0.19618E+00
rms(prec ) = 0.20284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
22.3847 3.5148 3.5148 2.3465 2.3465 1.6246 1.1751 1.1751 1.0693 1.0693
0.8758 0.8758 0.7963 0.7963 0.7163 0.7163 0.4919 0.4919 0.5554 0.4853
0.4853 0.1077 0.3530 0.3254 0.3207 0.3006 0.2880 0.2880 0.2603 0.2542
0.2477 0.2119 0.2058 0.2058 0.1933 0.1824 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02796189
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405059.72669131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40404662
PAW double counting = 61570.50453271 -59949.30194416
entropy T*S EENTRO = 0.00733575
eigenvalues EBANDS = -2516.06461900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02880432 eV
energy without entropy = -416.03614006 energy(sigma->0) = -416.03124956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15116
total energy-change (2. order) :-0.1580158E+00 (-0.9324130E-03)
number of electron 674.0000011 magnetization -0.5122078
augmentation part 200.2023493 magnetization 0.0861886
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.172889 electrons x Angstroem
Tr[quadrupol] -14312.481845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000874 eV
added-field ion interaction 0.395805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14978E+00 rms(broyden)= 0.14978E+00
rms(prec ) = 0.15354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
22.7794 3.4830 3.4830 2.4911 2.4911 1.5220 1.1170 1.1170 1.0920 1.0920
0.8836 0.8836 0.8324 0.8324 0.7991 0.7991 0.5893 0.5893 0.4969 0.4969
0.5385 0.1077 0.3643 0.3527 0.3115 0.3115 0.2920 0.2920 0.2685 0.2685
0.2529 0.2453 0.2119 0.2058 0.2058 0.1933 0.1824 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04726782
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405046.23014642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17781487
PAW double counting = 61592.65056566 -59971.51158624
entropy T*S EENTRO = 0.00604900
eigenvalues EBANDS = -2528.44735797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18682010 eV
energy without entropy = -416.19286910 energy(sigma->0) = -416.18883644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15968
total energy-change (2. order) :-0.1983323E+00 (-0.1509848E-02)
number of electron 674.0000011 magnetization -0.4656970
augmentation part 200.1981428 magnetization 0.0601498
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.198882 electrons x Angstroem
Tr[quadrupol] -14312.416057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001157 eV
added-field ion interaction 7.575993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11282E+00 rms(broyden)= 0.11282E+00
rms(prec ) = 0.11663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
22.8494 3.4929 3.4929 2.5638 2.5638 1.3506 1.3506 1.2845 0.8898 0.8898
0.9909 0.9909 0.9436 0.9436 0.7611 0.7611 0.6148 0.6148 0.5662 0.5034
0.5034 0.4713 0.1077 0.3695 0.3225 0.3225 0.3009 0.2870 0.2870 0.2774
0.2629 0.2538 0.2388 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22717372
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405033.37847448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95886290
PAW double counting = 61634.04206285 -60012.93021129
entropy T*S EENTRO = 0.00463107
eigenvalues EBANDS = -2548.42977041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38515245 eV
energy without entropy = -416.38978352 energy(sigma->0) = -416.38669614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15179
total energy-change (2. order) :-0.1687667E+00 (-0.1097043E-02)
number of electron 674.0000011 magnetization 0.1092131
augmentation part 200.2063120 magnetization 0.6027649
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.209096 electrons x Angstroem
Tr[quadrupol] -14312.288701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001279 eV
added-field ion interaction 11.708286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10152E+00 rms(broyden)= 0.10152E+00
rms(prec ) = 0.10484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
22.8199 3.5209 3.5209 2.4061 2.4061 1.7412 1.7412 1.2271 1.0305 1.0305
0.8885 0.8885 1.0087 1.0087 0.7930 0.7930 0.6820 0.6820 0.5016 0.5016
0.5446 0.5446 0.4104 0.1077 0.3591 0.3198 0.3198 0.3022 0.2883 0.2883
0.2664 0.2570 0.2494 0.2408 0.2119 0.2058 0.2058 0.1933 0.1824 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35934507
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405023.35047304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77341264
PAW double counting = 61655.27344687 -60034.15406973
entropy T*S EENTRO = 0.00335486
eigenvalues EBANDS = -2562.57950900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55391915 eV
energy without entropy = -416.55727401 energy(sigma->0) = -416.55503744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15861
total energy-change (2. order) :-0.1867298E+00 (-0.1976543E-02)
number of electron 674.0000011 magnetization 0.5335314
augmentation part 200.2135365 magnetization 0.8384235
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.186293 electrons x Angstroem
Tr[quadrupol] -14312.001052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 11.543093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77734E-01 rms(broyden)= 0.77732E-01
rms(prec ) = 0.80996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
22.8534 3.5394 3.5394 2.5449 2.5021 2.5021 1.1669 1.1669 1.0996 1.0996
1.0474 1.0474 0.8861 0.8861 0.8178 0.8178 0.7399 0.7399 0.5767 0.5767
0.5013 0.5013 0.4938 0.1077 0.3740 0.3211 0.3211 0.3189 0.2977 0.2886
0.2886 0.2710 0.2568 0.2512 0.2374 0.2119 0.2058 0.2058 0.1933 0.1824
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.19441588
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405015.77673811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61228161
PAW double counting = 61663.20660727 -60041.90638704
entropy T*S EENTRO = 0.00078957
eigenvalues EBANDS = -2570.19219132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74064896 eV
energy without entropy = -416.74143853 energy(sigma->0) = -416.74091215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15083
total energy-change (2. order) :-0.8084521E-01 (-0.1015477E-02)
number of electron 674.0000011 magnetization 0.9317965
augmentation part 200.2144200 magnetization 1.0696638
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.171217 electrons x Angstroem
Tr[quadrupol] -14311.888547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000858 eV
added-field ion interaction 10.608943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65370E-01 rms(broyden)= 0.65369E-01
rms(prec ) = 0.67344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
22.8473 3.5606 3.5606 2.7395 2.7395 2.7085 1.2905 1.2905 1.1849 1.0034
1.0034 0.8866 0.8866 0.8990 0.8990 0.8092 0.8092 0.7958 0.5948 0.5948
0.5011 0.5011 0.5253 0.1077 0.3998 0.3457 0.3457 0.3150 0.3150 0.2879
0.2879 0.2815 0.2721 0.2551 0.2494 0.2382 0.2119 0.2058 0.2058 0.1933
0.1824 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.26042303
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405014.46709758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58576554
PAW double counting = 61657.58899469 -60036.04958202
entropy T*S EENTRO = 0.00002672
eigenvalues EBANDS = -2570.86059774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82149417 eV
energy without entropy = -416.82152090 energy(sigma->0) = -416.82150308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15222
total energy-change (2. order) : 0.6827646E-01 (-0.1169225E-02)
number of electron 674.0000011 magnetization 1.3196232
augmentation part 200.2185773 magnetization 1.2746327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.160796 electrons x Angstroem
Tr[quadrupol] -14311.680056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000756 eV
added-field ion interaction 9.963241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88651E-01 rms(broyden)= 0.88649E-01
rms(prec ) = 0.97135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
22.6858 3.5760 3.5760 3.5804 2.4820 2.4820 1.5257 1.4248 1.4248 1.0099
1.0099 0.8867 0.8867 0.9469 0.9469 0.8015 0.8015 0.6598 0.6598 0.5942
0.5942 0.5005 0.5005 0.4943 0.1077 0.3709 0.3593 0.3199 0.3199 0.2886
0.2886 0.2935 0.2749 0.2619 0.2556 0.2483 0.2362 0.2119 0.2058 0.2058
0.1933 0.1824 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.61482244
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -405009.22170700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68554746
PAW double counting = 61656.82312229 -60035.12073418
entropy T*S EENTRO = 0.00011387
eigenvalues EBANDS = -2575.65495578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75321771 eV
energy without entropy = -416.75333158 energy(sigma->0) = -416.75325567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14854
total energy-change (2. order) : 0.1509895E-01 (-0.1432128E-02)
number of electron 674.0000011 magnetization 1.1657331
augmentation part 200.2310896 magnetization 0.9662108
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.149265 electrons x Angstroem
Tr[quadrupol] -14311.200948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 8.803392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77523E-01 rms(broyden)= 0.77523E-01
rms(prec ) = 0.82219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
22.5923 4.9607 3.5729 3.5729 2.3357 2.3357 2.0976 1.3126 1.3126 1.0184
1.0184 0.8865 0.8865 0.9734 0.9734 0.8070 0.8070 0.7021 0.7021 0.6053
0.6053 0.5005 0.5005 0.5291 0.4640 0.1077 0.3730 0.3362 0.3210 0.3210
0.2977 0.2881 0.2881 0.2687 0.2586 0.2523 0.2464 0.2360 0.2119 0.2058
0.2058 0.1933 0.1824 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.45507783
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404995.06879889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63566658
PAW double counting = 61665.28453876 -60043.70488975
entropy T*S EENTRO = 0.00005572
eigenvalues EBANDS = -2588.46034221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73811876 eV
energy without entropy = -416.73817449 energy(sigma->0) = -416.73813734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14441
total energy-change (2. order) :-0.1629389E+00 (-0.8318539E-03)
number of electron 674.0000011 magnetization 1.0190939
augmentation part 200.2363947 magnetization 0.8228714
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.142813 electrons x Angstroem
Tr[quadrupol] -14310.813099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction 7.570686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52475E-01 rms(broyden)= 0.52474E-01
rms(prec ) = 0.53455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.2647 5.7367 3.5172 3.5172 2.2321 2.2321 1.4724 1.4724 0.8905 0.8905
0.8316 0.8316 0.8633 0.8633 0.6874 0.6874 0.6587 0.5066 0.5066 0.5115
0.5115 0.1268 0.3893 0.3604 0.3508 0.1645 0.3153 0.2929 0.2929 0.1826
0.1933 0.2059 0.2059 0.2120 0.2888 0.2770 0.2582 0.2514 0.2433 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22242739
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404983.57274453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39706484
PAW double counting = 61660.30188097 -60038.85026367
entropy T*S EENTRO = -0.00008037
eigenvalues EBANDS = -2598.51991546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90105764 eV
energy without entropy = -416.90097727 energy(sigma->0) = -416.90103085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13876
total energy-change (2. order) :-0.1537676E+00 (-0.6545371E-03)
number of electron 674.0000011 magnetization 0.5654996
augmentation part 200.2300963 magnetization 0.3662319
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.133737 electrons x Angstroem
Tr[quadrupol] -14310.613195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 6.690530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41690E-01 rms(broyden)= 0.41689E-01
rms(prec ) = 0.42546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
22.5590 6.9697 3.5190 3.5190 2.1090 2.1090 1.6207 1.6207 0.8718 0.8718
0.8336 0.8336 0.9344 0.9344 0.6975 0.6975 0.6567 0.5082 0.5082 0.5968
0.4942 0.4942 0.3913 0.1301 0.3598 0.3366 0.1645 0.3110 0.2916 0.2916
0.1826 0.1933 0.2059 0.2059 0.2120 0.2899 0.2728 0.2565 0.2512 0.2427
0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34234423
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404978.09739050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22783112
PAW double counting = 61640.15903436 -60018.63110886
entropy T*S EENTRO = 0.00006164
eigenvalues EBANDS = -2603.17617044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05482526 eV
energy without entropy = -417.05488690 energy(sigma->0) = -417.05484581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.8026851E-01 (-0.1657061E-03)
number of electron 674.0000011 magnetization 0.0989239
augmentation part 200.2237103 magnetization -0.0087323
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.128745 electrons x Angstroem
Tr[quadrupol] -14310.512303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 6.056685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25082E-01 rms(broyden)= 0.25081E-01
rms(prec ) = 0.25812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
22.8387 7.8193 3.5145 3.5145 2.2545 1.8277 1.8277 1.7564 0.8697 0.8697
1.0232 1.0232 0.8334 0.8334 0.6968 0.6968 0.6839 0.6552 0.5113 0.5113
0.5363 0.4923 0.3946 0.1250 0.3741 0.3445 0.3445 0.1645 0.3029 0.2899
0.2899 0.1825 0.1933 0.2059 0.2059 0.2120 0.2723 0.2723 0.2566 0.2510
0.2411 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70853822
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404975.83089021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14578986
PAW double counting = 61636.66102881 -60015.12231755
entropy T*S EENTRO = -0.00037326
eigenvalues EBANDS = -2604.81744283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13509377 eV
energy without entropy = -417.13472051 energy(sigma->0) = -417.13496935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.7287962E-01 (-0.1216551E-03)
number of electron 674.0000011 magnetization 0.0105403
augmentation part 200.2190316 magnetization 0.0043728
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.120109 electrons x Angstroem
Tr[quadrupol] -14310.427951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 5.292025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15813E-01 rms(broyden)= 0.15812E-01
rms(prec ) = 0.17298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
22.9650 8.5814 3.5166 3.5166 2.2054 1.9831 1.9831 1.6346 0.8806 0.8806
1.0421 1.0421 0.8309 0.8309 0.7220 0.7220 0.6967 0.6967 0.6464 0.5150
0.5150 0.5118 0.5118 0.1254 0.3829 0.3599 0.3531 0.1645 0.3174 0.1825
0.2064 0.2064 0.1933 0.2120 0.2886 0.2886 0.2893 0.2836 0.2651 0.2547
0.2356 0.2492 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94394033
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404974.47280779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07945269
PAW double counting = 61636.63283907 -60015.09819432
entropy T*S EENTRO = -0.00062444
eigenvalues EBANDS = -2605.41315211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20797339 eV
energy without entropy = -417.20734895 energy(sigma->0) = -417.20776524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.5161285E-01 (-0.4324720E-04)
number of electron 674.0000011 magnetization 0.0356424
augmentation part 200.2178304 magnetization 0.0476791
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.114387 electrons x Angstroem
Tr[quadrupol] -14310.371908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 4.698643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11280E-01 rms(broyden)= 0.11279E-01
rms(prec ) = 0.12486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
23.0018 9.5224 3.5096 3.5096 2.0339 2.0339 1.9031 1.9031 0.8799 0.8799
1.0640 1.0640 0.8320 0.8320 0.8967 0.8967 0.7200 0.7200 0.6551 0.5142
0.5142 0.5241 0.5241 0.1280 0.3964 0.3664 0.3664 0.1645 0.3197 0.3197
0.2907 0.2907 0.1825 0.1933 0.2064 0.2064 0.2924 0.2120 0.2722 0.2591
0.2541 0.2355 0.2404 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35059838
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404973.58079421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03256921
PAW double counting = 61639.54017771 -60018.01848271
entropy T*S EENTRO = -0.00050283
eigenvalues EBANDS = -2605.70372498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25958624 eV
energy without entropy = -417.25908341 energy(sigma->0) = -417.25941863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.4054527E-01 (-0.2778493E-04)
number of electron 674.0000011 magnetization -0.0067356
augmentation part 200.2185302 magnetization -0.0062331
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.109066 electrons x Angstroem
Tr[quadrupol] -14310.332783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 4.154656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65553E-02 rms(broyden)= 0.65549E-02
rms(prec ) = 0.69965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
18.8891 10.4165 3.8452 3.8452 2.4993 1.8577 1.6118 1.6118 0.8183 0.8183
0.7593 0.7593 0.8581 0.8581 0.8422 0.8422 0.5145 0.5145 0.5553 0.4962
0.4962 0.3986 0.1469 0.3595 0.1645 0.3396 0.1825 0.1933 0.2080 0.2080
0.2912 0.2912 0.3030 0.2748 0.2748 0.2345 0.2571 0.2539 0.2407 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80664559
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404973.05209208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99403672
PAW double counting = 61641.32515035 -60019.82046748
entropy T*S EENTRO = -0.00047838
eigenvalues EBANDS = -2605.67349941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30013151 eV
energy without entropy = -417.29965313 energy(sigma->0) = -417.29997205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.1933042E-01 (-0.1277207E-04)
number of electron 674.0000011 magnetization 0.0506153
augmentation part 200.2180850 magnetization 0.0544033
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.103025 electrons x Angstroem
Tr[quadrupol] -14310.317382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 3.617136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56825E-02 rms(broyden)= 0.56823E-02
rms(prec ) = 0.60985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
18.6624 11.1591 3.8438 3.8438 2.4945 2.0182 1.6711 1.6711 0.8207 0.8207
0.7576 0.7576 0.9043 0.9043 0.8106 0.8106 0.6746 0.5083 0.5083 0.4990
0.4990 0.4174 0.3985 0.1465 0.3589 0.1645 0.3248 0.1825 0.1931 0.2081
0.2081 0.2893 0.2893 0.2978 0.2797 0.2685 0.2346 0.2570 0.2526 0.2404
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26916330
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404973.34605619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97770697
PAW double counting = 61640.82925017 -60019.33613550
entropy T*S EENTRO = -0.00044184
eigenvalues EBANDS = -2604.83352200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31946193 eV
energy without entropy = -417.31902008 energy(sigma->0) = -417.31931464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8641
total energy-change (2. order) :-0.3642866E-02 (-0.5520597E-05)
number of electron 674.0000011 magnetization 0.0434195
augmentation part 200.2163064 magnetization 0.0321228
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.099802 electrons x Angstroem
Tr[quadrupol] -14310.325088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 3.503998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46436E-02 rms(broyden)= 0.46434E-02
rms(prec ) = 0.55331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
18.8358 11.3967 3.8210 3.8210 2.4943 1.8837 1.6929 1.6929 0.8237 0.8237
0.7579 0.7579 0.9748 0.9748 0.8470 0.8339 0.8339 0.5168 0.5168 0.5443
0.4842 0.4842 0.3968 0.3749 0.1469 0.1645 0.3400 0.1825 0.1932 0.2083
0.2083 0.3125 0.2878 0.2878 0.2976 0.2690 0.2690 0.2334 0.2560 0.2523
0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15604403
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404973.92284141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97718310
PAW double counting = 61639.86444219 -60018.36634667
entropy T*S EENTRO = -0.00051653
eigenvalues EBANDS = -2604.15164267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32310479 eV
energy without entropy = -417.32258826 energy(sigma->0) = -417.32293261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6948
total energy-change (2. order) :-0.2091903E-02 (-0.1790801E-05)
number of electron 674.0000011 magnetization -0.0006095
augmentation part 200.2158169 magnetization -0.0102435
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.096873 electrons x Angstroem
Tr[quadrupol] -14310.320760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 3.112113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35292E-02 rms(broyden)= 0.35291E-02
rms(prec ) = 0.44635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
19.1500 11.4845 3.7765 3.7765 2.4990 1.9430 1.9430 1.4793 1.4793 0.8255
0.8255 0.7717 0.7717 0.9335 0.9335 0.8204 0.8204 0.5078 0.5078 0.5723
0.5188 0.5188 0.4055 0.3933 0.1444 0.3570 0.1644 0.3312 0.1824 0.1932
0.2081 0.2081 0.2993 0.2993 0.2860 0.2860 0.2713 0.2312 0.2398 0.2398
0.2615 0.2574 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76417614
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404974.42341675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97862515
PAW double counting = 61640.41810889 -60018.91989785
entropy T*S EENTRO = -0.00052871
eigenvalues EBANDS = -2603.26283675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32519669 eV
energy without entropy = -417.32466799 energy(sigma->0) = -417.32502046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6828
total energy-change (2. order) :-0.1532189E-02 (-0.2095723E-05)
number of electron 674.0000011 magnetization -0.0024250
augmentation part 200.2159019 magnetization -0.0014977
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.095080 electrons x Angstroem
Tr[quadrupol] -14310.330841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 3.054513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22761E-02 rms(broyden)= 0.22757E-02
rms(prec ) = 0.25221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
19.2739 11.5950 3.7681 3.7681 2.5784 2.4282 1.6121 1.6121 1.5795 0.8124
0.8124 0.9515 0.9515 0.9684 0.7877 0.7877 0.7621 0.6174 0.5276 0.5276
0.5653 0.4702 0.4702 0.1296 0.3867 0.3867 0.1646 0.3438 0.1824 0.1911
0.2011 0.2063 0.2063 0.3110 0.2882 0.2882 0.2919 0.2919 0.2652 0.2652
0.2548 0.2463 0.2402 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70658637
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404974.91135776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98065221
PAW double counting = 61640.93127437 -60019.43495210
entropy T*S EENTRO = -0.00049115
eigenvalues EBANDS = -2602.71901400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32672888 eV
energy without entropy = -417.32623773 energy(sigma->0) = -417.32656517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6682
total energy-change (2. order) :-0.8217621E-03 (-0.1222434E-05)
number of electron 674.0000011 magnetization -0.0125723
augmentation part 200.2157985 magnetization -0.0100205
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.091575 electrons x Angstroem
Tr[quadrupol] -14310.330023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 2.668684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19270E-02 rms(broyden)= 0.19267E-02
rms(prec ) = 0.23403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
12.1391 4.9196 3.1566 3.1566 2.5655 2.1924 1.6196 1.6196 0.8924 0.8924
1.0480 1.0480 0.7428 0.7428 0.7871 0.7871 0.6276 0.5504 0.5504 0.4798
0.4798 0.4430 0.3764 0.1427 0.3504 0.1652 0.3114 0.2855 0.2855 0.2992
0.1837 0.1875 0.2111 0.2111 0.2712 0.2546 0.2341 0.2421 0.2421 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32077684
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404975.55335242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98291388
PAW double counting = 61640.78145815 -60019.28895757
entropy T*S EENTRO = -0.00050732
eigenvalues EBANDS = -2601.69045538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32755064 eV
energy without entropy = -417.32704332 energy(sigma->0) = -417.32738154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) :-0.2476059E-03 (-0.5733122E-06)
number of electron 674.0000011 magnetization -0.0139516
augmentation part 200.2158468 magnetization -0.0095831
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.089899 electrons x Angstroem
Tr[quadrupol] -14310.323380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 2.351620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18519E-02 rms(broyden)= 0.18516E-02
rms(prec ) = 0.23547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
12.3465 4.9178 3.1367 3.1367 2.6551 2.2458 2.1002 1.3901 1.3901 0.8844
0.8844 0.9839 0.9839 0.7383 0.7383 0.7993 0.5542 0.5542 0.6086 0.5132
0.4732 0.4732 0.3926 0.3604 0.1404 0.3367 0.3004 0.3004 0.2848 0.2848
0.1652 0.1808 0.1837 0.2103 0.2103 0.2699 0.2545 0.2340 0.2417 0.2417
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00372114
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404975.88312587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98416665
PAW double counting = 61640.61652280 -60019.12507029
entropy T*S EENTRO = -0.00049376
eigenvalues EBANDS = -2601.04409210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32779825 eV
energy without entropy = -417.32730449 energy(sigma->0) = -417.32763366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6541
total energy-change (2. order) :-0.4626343E-03 (-0.6579371E-06)
number of electron 674.0000011 magnetization -0.0095687
augmentation part 200.2156594 magnetization -0.0051178
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.087115 electrons x Angstroem
Tr[quadrupol] -14310.213448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -0.060482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22535E-02 rms(broyden)= 0.22533E-02
rms(prec ) = 0.29913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
12.4417 5.2589 3.0724 3.0724 3.0794 2.2603 2.1619 1.4200 1.4200 0.8858
0.8858 1.0312 1.0312 0.7569 0.7569 0.8114 0.5477 0.5477 0.6038 0.5169
0.4816 0.4816 0.4283 0.1230 0.3696 0.3540 0.1644 0.1816 0.1836 0.2108
0.2108 0.3135 0.2840 0.2840 0.2984 0.2864 0.2679 0.2348 0.2348 0.2546
0.2454 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59163404
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404976.27612067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98594028
PAW double counting = 61640.90014508 -60019.40951404
entropy T*S EENTRO = -0.00050293
eigenvalues EBANDS = -2598.24041582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32826088 eV
energy without entropy = -417.32775796 energy(sigma->0) = -417.32809324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6281
total energy-change (2. order) :-0.1089763E-03 (-0.3328249E-06)
number of electron 674.0000011 magnetization -0.0008850
augmentation part 200.2157730 magnetization 0.0018448
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.086821 electrons x Angstroem
Tr[quadrupol] -14310.164611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -1.096447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10033E-02 rms(broyden)= 0.10027E-02
rms(prec ) = 0.11534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
12.4135 5.3222 3.0638 3.0638 3.3680 2.2387 2.1284 1.4926 1.4926 0.8934
0.8934 1.0884 1.0884 0.7568 0.7568 0.8645 0.7693 0.5428 0.5428 0.6121
0.4827 0.4827 0.4753 0.0948 0.4247 0.3595 0.3576 0.1637 0.1804 0.1835
0.2104 0.2104 0.2848 0.2848 0.3018 0.3018 0.2791 0.2698 0.2310 0.2547
0.2375 0.2459 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55567059
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404976.49345122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98663142
PAW double counting = 61640.80738290 -60019.31707006
entropy T*S EENTRO = -0.00049719
eigenvalues EBANDS = -2596.98760948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32836986 eV
energy without entropy = -417.32787267 energy(sigma->0) = -417.32820413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6358
total energy-change (2. order) :-0.1331392E-03 (-0.4441598E-06)
number of electron 674.0000011 magnetization -0.0005476
augmentation part 200.2155559 magnetization -0.0001631
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.087130 electrons x Angstroem
Tr[quadrupol] -14310.181800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -0.840388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12402E-02 rms(broyden)= 0.12397E-02
rms(prec ) = 0.17825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
12.4225 5.6414 3.5654 2.9166 2.9166 2.2271 2.2271 1.7269 0.9566 0.9566
1.2028 1.2028 1.0781 1.0781 0.7725 0.7725 0.7813 0.5328 0.5328 0.6172
0.5931 0.5931 0.0670 0.4837 0.4837 0.3887 0.3591 0.3383 0.1636 0.1775
0.1819 0.2080 0.2080 0.2828 0.2828 0.3032 0.2958 0.2159 0.2764 0.2683
0.2535 0.2368 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81172796
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404976.82549659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98771664
PAW double counting = 61640.40151037 -60018.91110134
entropy T*S EENTRO = -0.00049342
eigenvalues EBANDS = -2596.91293980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32850300 eV
energy without entropy = -417.32800958 energy(sigma->0) = -417.32833853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4331
total energy-change (2. order) :-0.6527347E-04 (-0.1415110E-06)
number of electron 674.0000011 magnetization 0.0029380
augmentation part 200.2155488 magnetization 0.0033614
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.086747 electrons x Angstroem
Tr[quadrupol] -14310.170200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -1.095507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57260E-03 rms(broyden)= 0.57177E-03
rms(prec ) = 0.79227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
12.2500 3.2861 2.4239 2.4239 2.7501 1.7308 1.5653 1.5653 1.3130 1.1122
1.1122 0.7757 0.7757 0.9219 0.7627 0.7627 0.6740 0.6501 0.5939 0.0674
0.5109 0.3995 0.3877 0.3754 0.1638 0.1783 0.1825 0.3323 0.3323 0.2058
0.2537 0.2537 0.3052 0.2916 0.2200 0.2694 0.2599 0.2456 0.2371 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55661087
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404976.95121041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98815259
PAW double counting = 61640.34557011 -60018.85593668
entropy T*S EENTRO = -0.00049457
eigenvalues EBANDS = -2596.53183337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32856827 eV
energy without entropy = -417.32807371 energy(sigma->0) = -417.32840342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4399
total energy-change (2. order) :-0.2020266E-04 (-0.8400910E-07)
number of electron 674.0000011 magnetization -0.0080150
augmentation part 200.2155976 magnetization -0.0083877
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.086277 electrons x Angstroem
Tr[quadrupol] -14310.168143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -1.089577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73660E-03 rms(broyden)= 0.73591E-03
rms(prec ) = 0.98060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
12.2314 3.9327 2.6500 2.6500 2.7502 1.6793 1.6793 1.6811 1.1908 1.1908
1.2598 0.7782 0.7782 0.9048 0.7755 0.7755 0.6594 0.6594 0.6292 0.6292
0.0361 0.3914 0.3914 0.3823 0.3487 0.3290 0.1637 0.1749 0.1819 0.3077
0.3027 0.2885 0.2502 0.2502 0.2143 0.2143 0.2218 0.2698 0.2618 0.2372
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56254325
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404976.91345573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98780420
PAW double counting = 61640.23908664 -60018.74954612
entropy T*S EENTRO = -0.00049763
eigenvalues EBANDS = -2596.57509628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32858848 eV
energy without entropy = -417.32809085 energy(sigma->0) = -417.32842260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6174
total energy-change (2. order) :-0.1167053E-03 (-0.2638305E-06)
number of electron 674.0000011 magnetization -0.0070960
augmentation part 200.2156626 magnetization -0.0051789
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.084298 electrons x Angstroem
Tr[quadrupol] -14310.361257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 2.708121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18682E-02 rms(broyden)= 0.18679E-02
rms(prec ) = 0.27079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
12.2301 4.2923 2.5821 2.5821 2.6404 2.0599 1.6479 1.6479 1.1752 1.1752
1.2451 0.7883 0.7883 0.9505 0.9505 0.7282 0.7282 0.7269 0.6192 0.6192
0.0134 0.4120 0.3755 0.3755 0.3832 0.3393 0.3393 0.1635 0.1734 0.1833
0.2026 0.3051 0.2400 0.2400 0.2925 0.2733 0.2297 0.2297 0.2607 0.2571
0.2380 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36025060
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404977.05319564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98821088
PAW double counting = 61640.07110054 -60018.58173580
entropy T*S EENTRO = -0.00050218
eigenvalues EBANDS = -2600.23340676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32870518 eV
energy without entropy = -417.32820300 energy(sigma->0) = -417.32853779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3115
total energy-change (2. order) :-0.2851388E-04 (-0.4364582E-07)
number of electron 674.0000011 magnetization -0.0062024
augmentation part 200.2156275 magnetization -0.0045307
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.083034 electrons x Angstroem
Tr[quadrupol] -14310.449858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 4.401715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22279E-02 rms(broyden)= 0.22277E-02
rms(prec ) = 0.32663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
12.2230 4.4994 2.6629 2.6629 2.4411 2.2633 1.6593 1.6593 1.1856 1.1856
1.2495 0.9849 0.9849 0.7876 0.7876 0.7362 0.7362 0.7317 0.6209 0.6209
0.0018 0.4141 0.4141 0.4169 0.3830 0.1635 0.3415 0.3415 0.1733 0.1829
0.2059 0.2059 0.2245 0.2719 0.2719 0.3051 0.2901 0.2901 0.2363 0.2435
0.2589 0.2589 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05385117
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404977.10569333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98837847
PAW double counting = 61640.04570762 -60018.55642269
entropy T*S EENTRO = -0.00050496
eigenvalues EBANDS = -2601.87462316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32873370 eV
energy without entropy = -417.32822874 energy(sigma->0) = -417.32856538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4907015E-05 (-0.1357068E-07)
number of electron 674.0000011 magnetization -0.0062024
augmentation part 200.2156275 magnetization -0.0045307
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.082568 electrons x Angstroem
Tr[quadrupol] -14310.487369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 5.116107 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76824478
Ewald energy TEWEN = 355125.16993987
-Hartree energ DENC = -404977.11640086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98842214
PAW double counting = 61640.04142310 -60018.55213913
entropy T*S EENTRO = -0.00050564
eigenvalues EBANDS = -2602.57835617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32873860 eV
energy without entropy = -417.32823296 energy(sigma->0) = -417.32857006
--------------------------------------------------------------------------------------------------------
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 -73.9563 2 -73.9479 3 -73.9528 4 -73.9542 5 -73.9492
6 -73.9391 7 -73.9454 8 -73.9448 9 -73.9584 10 -73.9475
11 -73.9572 12 -73.9413 13 -73.9543 14 -73.9593 15 -73.9570
16 -73.9516 17 -74.4800 18 -74.4810 19 -74.4660 20 -74.4703
21 -74.4741 22 -74.4723 23 -74.4590 24 -74.4811 25 -74.4638
26 -74.4683 27 -74.4738 28 -74.4719 29 -74.4790 30 -74.4825
31 -74.4783 32 -74.4671 33 -74.4814 34 -74.4683 35 -74.4998
36 -74.4839 37 -74.4797 38 -74.4748 39 -74.4770 40 -74.4864
41 -74.4626 42 -74.4616 43 -74.4647 44 -74.4621 45 -74.4577
46 -74.4744 47 -74.5273 48 -74.4674 49 -73.9418 50 -73.9715
51 -73.9888 52 -73.9802 53 -74.1406 54 -73.9384 55 -73.9640
56 -73.9802 57 -73.9794 58 -73.9610 59 -73.9770 60 -73.9608
61 -73.9758 62 -73.9658 63 -73.9472 64 -73.9824 65 -40.4244
66 -39.8111 67 -39.8457 68 -40.5781 69 -76.7977 70 -76.9529
71 -76.8564 72 -75.8016 73 -94.8465
E-fermi : -0.3060 XC(G=0): -5.1274 alpha+bet : -5.3762
Fermi energy: -0.3060493603
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2478 1.00000
2 -21.4154 1.00000
3 -20.8848 1.00000
4 -20.5831 1.00000
5 -12.4777 1.00000
6 -9.9120 1.00000
7 -9.8074 1.00000
8 -9.1889 1.00000
9 -8.5519 1.00000
10 -8.0804 1.00000
11 -8.0705 1.00000
12 -8.0701 1.00000
13 -8.0645 1.00000
14 -8.0614 1.00000
15 -8.0587 1.00000
16 -7.4951 1.00000
17 -7.3841 1.00000
18 -7.2497 1.00000
19 -7.1465 1.00000
20 -7.1383 1.00000
21 -7.1345 1.00000
22 -7.0590 1.00000
23 -6.9957 1.00000
24 -6.9937 1.00000
25 -6.9916 1.00000
26 -6.9805 1.00000
27 -6.9760 1.00000
28 -6.9733 1.00000
29 -6.9704 1.00000
30 -6.9555 1.00000
31 -6.8727 1.00000
32 -6.5448 1.00000
33 -6.5344 1.00000
34 -6.5310 1.00000
35 -6.4320 1.00000
36 -6.2359 1.00000
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38 -6.2321 1.00000
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61 -5.8715 1.00000
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63 -5.8654 1.00000
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65 -5.7989 1.00000
66 -5.7456 1.00000
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70 -5.7356 1.00000
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72 -5.6092 1.00000
73 -5.4035 1.00000
74 -5.3942 1.00000
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80 -5.2947 1.00000
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84 -5.2313 1.00000
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96 -4.7937 1.00000
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100 -4.7685 1.00000
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107 -4.7166 1.00000
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116 -4.5836 1.00000
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120 -4.3056 1.00000
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122 -4.2957 1.00000
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128 -4.2158 1.00000
129 -4.2123 1.00000
130 -4.1993 1.00000
131 -4.1846 1.00000
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133 -4.1447 1.00000
134 -4.1368 1.00000
135 -4.1352 1.00000
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138 -4.0657 1.00000
139 -4.0000 1.00000
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206 -3.0716 1.00000
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210 -3.0009 1.00000
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215 -2.9530 1.00000
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220 -2.5977 1.00000
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230 -2.4784 1.00000
231 -2.4742 1.00000
232 -2.4673 1.00000
233 -2.4168 1.00000
234 -2.4062 1.00000
235 -2.4037 1.00000
236 -2.3353 1.00000
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238 -2.3265 1.00000
239 -2.3214 1.00000
240 -2.3163 1.00000
241 -2.3093 1.00000
242 -2.2779 1.00000
243 -2.2427 1.00000
244 -2.2372 1.00000
245 -2.2351 1.00000
246 -2.2284 1.00000
247 -2.1517 1.00000
248 -1.9811 1.00000
249 -1.9643 1.00000
250 -1.9493 1.00000
251 -1.9465 1.00000
252 -1.9322 1.00000
253 -1.9296 1.00000
254 -1.9272 1.00000
255 -1.8963 1.00000
256 -1.8753 1.00000
257 -1.8713 1.00000
258 -1.8620 1.00000
259 -1.8541 1.00000
260 -1.8483 1.00000
261 -1.8473 1.00000
262 -1.8462 1.00000
263 -1.8228 1.00000
264 -1.8205 1.00000
265 -1.8175 1.00000
266 -1.8163 1.00000
267 -1.8138 1.00000
268 -1.8042 1.00000
269 -1.6587 1.00000
270 -1.6502 1.00000
271 -1.6464 1.00000
272 -1.6394 1.00000
273 -1.6307 1.00000
274 -1.6255 1.00000
275 -1.5934 1.00000
276 -1.5797 1.00000
277 -1.5796 1.00000
278 -1.5730 1.00000
279 -1.5530 1.00000
280 -1.5381 1.00000
281 -1.5323 1.00000
282 -1.5283 1.00000
283 -1.5202 1.00000
284 -1.5128 1.00000
285 -1.5067 1.00000
286 -1.4968 1.00000
287 -1.4854 1.00000
288 -1.3794 1.00000
289 -1.3720 1.00000
290 -1.3668 1.00000
291 -1.3615 1.00000
292 -1.3576 1.00000
293 -1.3540 1.00000
294 -1.3351 1.00000
295 -1.2574 1.00000
296 -1.2512 1.00000
297 -1.2450 1.00000
298 -1.0819 1.00000
299 -1.0578 1.00000
300 -1.0417 1.00000
301 -0.8561 1.00000
302 -0.8485 1.00000
303 -0.8427 1.00000
304 -0.8392 1.00000
305 -0.8374 1.00000
306 -0.8324 1.00000
307 -0.7793 1.00000
308 -0.7748 1.00000
309 -0.6983 1.00000
310 -0.6607 1.00000
311 -0.6472 1.00000
312 -0.6411 1.00000
313 -0.6379 1.00000
314 -0.6229 1.00000
315 -0.5787 1.00000
316 -0.5281 1.00000
317 -0.5195 1.00000
318 -0.4733 1.00001
319 -0.4412 1.00044
320 -0.4369 1.00068
321 -0.4344 1.00086
322 -0.3373 0.93064
323 -0.3187 0.70679
324 -0.2786 0.10412
325 -0.2749 0.06975
326 -0.2741 0.06305
327 -0.2684 0.02316
328 -0.2665 0.01236
329 -0.2651 0.00545
330 -0.2634 -0.00259
331 -0.2586 -0.01899
332 -0.2559 -0.02553
333 -0.2512 -0.03252
334 -0.2504 -0.03319
335 -0.2370 -0.03244
336 -0.2068 -0.00841
337 -0.2061 -0.00801
338 -0.2012 -0.00575
339 -0.0711 -0.00000
340 -0.0554 -0.00000
341 -0.0355 -0.00000
342 -0.0336 -0.00000
343 -0.0262 -0.00000
344 -0.0256 -0.00000
345 -0.0233 -0.00000
346 -0.0158 -0.00000
347 -0.0104 -0.00000
348 -0.0077 -0.00000
349 -0.0031 -0.00000
350 -0.0016 -0.00000
351 0.0027 -0.00000
352 0.0058 -0.00000
353 0.1077 -0.00000
354 0.2691 -0.00000
355 0.2726 -0.00000
356 0.2800 -0.00000
357 0.3087 -0.00000
358 0.3093 -0.00000
359 0.3104 -0.00000
360 0.3818 -0.00000
361 0.6323 -0.00000
362 0.6484 -0.00000
363 0.6991 -0.00000
364 1.7571 0.00000
365 1.7596 0.00000
366 1.7624 0.00000
367 1.7627 0.00000
368 1.7643 0.00000
369 1.7658 0.00000
370 1.9759 0.00000
371 2.0143 0.00000
372 2.0695 0.00000
373 2.0793 0.00000
374 2.0871 0.00000
375 2.0888 0.00000
376 2.1032 0.00000
377 2.1257 0.00000
378 2.1939 0.00000
379 2.2796 0.00000
380 2.2903 0.00000
381 2.2936 0.00000
382 2.3007 0.00000
383 2.3053 0.00000
384 2.3764 0.00000
385 2.4280 0.00000
386 2.4323 0.00000
387 2.4499 0.00000
388 2.7649 0.00000
389 2.7705 0.00000
390 2.7869 0.00000
391 3.3054 0.00000
392 3.3775 0.00000
393 3.3969 0.00000
394 3.4112 0.00000
395 3.4427 0.00000
396 3.4945 0.00000
397 3.8935 0.00000
398 4.2336 0.00000
399 4.3509 0.00000
400 4.3959 0.00000
401 4.4142 0.00000
402 4.4382 0.00000
403 4.5442 0.00000
404 4.8450 0.00000
405 4.9893 0.00000
406 5.1480 0.00000
407 5.2067 0.00000
408 5.2424 0.00000
409 5.2855 0.00000
410 5.3102 0.00000
411 5.3200 0.00000
412 5.3654 0.00000
413 5.5998 0.00000
414 5.6814 0.00000
415 5.6939 0.00000
416 5.7321 0.00000
417 5.7765 0.00000
418 5.8148 0.00000
419 5.8399 0.00000
420 5.8867 0.00000
421 5.9336 0.00000
422 6.1498 0.00000
423 6.2236 0.00000
424 6.2793 0.00000
425 6.3168 0.00000
426 6.3658 0.00000
427 6.3786 0.00000
428 6.3798 0.00000
429 6.4631 0.00000
430 6.5206 0.00000
431 6.6976 0.00000
432 6.7408 0.00000
433 6.8170 0.00000
434 6.8538 0.00000
435 6.8606 0.00000
436 7.0190 0.00000
437 7.0249 0.00000
438 7.0576 0.00000
439 7.0850 0.00000
440 7.1448 0.00000
441 7.2313 0.00000
442 7.2605 0.00000
443 7.3187 0.00000
444 7.3521 0.00000
445 7.4043 0.00000
446 7.4363 0.00000
447 7.4597 0.00000
448 7.4728 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2478 1.00000
2 -21.4154 1.00000
3 -20.8847 1.00000
4 -20.5830 1.00000
5 -12.4777 1.00000
6 -9.8137 1.00000
7 -9.6622 1.00000
8 -9.1893 1.00000
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10 -8.3757 1.00000
11 -8.3714 1.00000
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13 -7.6821 1.00000
14 -7.4859 1.00000
15 -7.4820 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ 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) -37.77546
E6 (eV) : -19.9780
E8 (eV) : -17.7975
% E8 : 47.11
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 390559.15384390230.64433************ -219.90630 -214.81776 -20.25226
Hartree400813.98392400517.49613************ -163.65881 -177.92870 23.07514
E(xc) -2991.50735 -2991.40694 -3009.60284 -0.21110 -0.16692 -0.21321
Local ************************809866.38096 371.49574 395.41026 -10.95721
n-local 307.17236 301.75617 242.24871 0.82788 2.20265 1.46182
augment 3337.41902 3338.36768 3448.90480 0.34137 -1.20741 -0.31792
Kinetic 9879.23147 9863.79016 10142.27944 10.84958 -1.88501 8.29365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75192 -39.68375 -26.84102 0.02230 0.01902 -0.01523
-------------------------------------------------------------------------------------
Total -66.77587 -67.23015 -1.12373 -0.23934 1.62612 1.07477
in kB -34.59371 -34.82905 -0.58216 -0.12399 0.84242 0.55679
external pressure = -23.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.258E+01 0.147E+02 -.767E+03 -.254E+01 -.146E+02 0.767E+03 -.451E-01 -.329E-01 0.398E+00 0.214E-03 0.480E-03 -.169E+00
-.454E+01 -.664E+01 -.771E+03 0.452E+01 0.662E+01 0.771E+03 0.303E-01 0.135E-01 0.413E+00 -.168E-02 -.572E-03 -.169E+00
0.319E+01 0.622E+01 -.771E+03 -.319E+01 -.625E+01 0.770E+03 0.351E-02 0.302E-01 0.425E+00 -.283E-03 -.137E-02 -.171E+00
0.700E+01 -.764E+01 -.765E+03 -.698E+01 0.770E+01 0.765E+03 -.271E-01 -.425E-01 0.385E+00 -.134E-03 0.397E-03 -.170E+00
-.166E+02 -.746E+01 -.751E+03 0.166E+02 0.739E+01 0.751E+03 0.157E-01 0.756E-01 0.399E+00 -.159E-02 0.660E-03 -.170E+00
-.967E+01 0.157E+02 -.742E+03 0.975E+01 -.157E+02 0.742E+03 -.563E-01 -.403E-01 0.512E+00 -.749E-05 0.119E-02 -.170E+00
-.360E+01 -.756E+01 -.734E+03 0.356E+01 0.758E+01 0.734E+03 0.465E-01 -.396E-01 0.178E+00 0.202E-02 -.305E-03 -.172E+00
-.103E+02 0.742E+01 -.767E+03 0.103E+02 -.742E+01 0.767E+03 0.617E-01 -.217E-01 0.369E+00 -.140E-02 -.226E-04 -.170E+00
-.672E+01 -.179E+02 -.757E+03 0.673E+01 0.179E+02 0.757E+03 -.105E-01 0.643E-03 0.398E+00 0.306E-03 -.112E-02 -.171E+00
-.134E+01 -.133E+01 -.771E+03 0.130E+01 0.135E+01 0.771E+03 0.400E-01 -.468E-01 0.461E+00 -.120E-03 -.116E-02 -.171E+00
0.461E+01 -.242E+02 -.774E+03 -.459E+01 0.239E+02 0.775E+03 -.254E-01 0.284E+00 -.949E-03 0.149E-02 0.585E-03 -.171E+00
-.451E+01 0.678E+01 -.767E+03 0.453E+01 -.673E+01 0.767E+03 -.724E-03 -.642E-01 0.446E+00 0.177E-03 0.652E-03 -.170E+00
0.130E+02 0.630E+02 -.245E+04 -.125E+02 -.634E+02 0.245E+04 -.445E+00 0.387E+00 0.676E+00 0.184E-02 -.127E-02 -.551E-01
0.292E+02 0.630E+02 -.260E+04 -.291E+02 -.630E+02 0.260E+04 -.810E-01 0.402E-01 0.104E+01 0.126E-02 -.709E-03 -.535E-01
0.746E+02 0.581E+02 -.250E+04 -.751E+02 -.593E+02 0.250E+04 0.521E+00 0.112E+01 0.210E+01 0.256E-03 -.100E-02 -.565E-01
-.107E+02 0.744E+02 -.258E+04 0.107E+02 -.743E+02 0.258E+04 -.195E-02 -.866E-01 0.727E+00 -.235E-03 -.232E-04 -.530E-01
0.251E+02 -.914E+02 -.244E+04 -.246E+02 0.924E+02 0.244E+04 -.569E+00 -.104E+01 0.258E+01 0.980E-03 0.372E-03 -.539E-01
0.141E+02 -.264E+02 -.261E+04 -.142E+02 0.266E+02 0.261E+04 0.922E-01 -.196E+00 0.968E+00 -.111E-02 0.173E-02 -.533E-01
0.552E+02 -.261E+02 -.257E+04 -.558E+02 0.263E+02 0.257E+04 0.502E+00 -.237E+00 0.131E+01 -.171E-02 0.994E-03 -.554E-01
0.774E+01 0.707E+01 -.263E+04 -.778E+01 -.700E+01 0.263E+04 0.290E-01 -.731E-01 0.103E+01 -.312E-03 0.391E-03 -.533E-01
0.130E+02 0.163E+02 -.263E+04 -.130E+02 -.164E+02 0.263E+04 -.985E-02 0.622E-01 0.102E+01 0.645E-04 -.111E-02 -.535E-01
-.656E+01 0.141E+02 -.262E+04 0.640E+01 -.141E+02 0.261E+04 0.136E+00 -.186E-02 0.102E+01 -.136E-02 0.452E-03 -.534E-01
-.313E+02 0.210E+02 -.261E+04 0.313E+02 -.210E+02 0.261E+04 0.353E-01 -.248E-01 0.986E+00 -.112E-02 -.154E-03 -.541E-01
-.844E+02 0.265E+02 -.253E+04 0.844E+02 -.266E+02 0.253E+04 0.682E-01 0.106E+00 0.335E+00 -.735E-03 0.304E-03 -.529E-01
-.183E+02 -.329E+02 -.262E+04 0.183E+02 0.328E+02 0.262E+04 0.272E-01 0.571E-01 0.107E+01 0.459E-03 -.988E-03 -.542E-01
-.471E+02 -.836E+02 -.248E+04 0.474E+02 0.834E+02 0.248E+04 -.250E+00 0.264E+00 0.431E+00 0.171E-02 -.437E-04 -.549E-01
-.324E+01 -.621E+02 -.260E+04 0.343E+01 0.623E+02 0.260E+04 -.189E+00 -.201E+00 0.108E+01 0.960E-03 0.391E-03 -.541E-01
-.457E+02 -.310E+02 -.260E+04 0.457E+02 0.310E+02 0.260E+04 0.222E-01 0.315E-01 0.105E+01 -.974E-03 0.584E-03 -.540E-01
-.214E+02 0.321E+02 -.218E+03 0.217E+02 -.327E+02 0.210E+03 -.397E+00 0.492E+00 0.781E+01 0.730E-04 -.144E-03 0.450E-02
-.217E+02 0.615E+01 -.234E+03 0.223E+02 -.787E+01 0.229E+03 -.723E+00 0.189E+01 0.600E+01 0.153E-03 -.935E-04 0.408E-02
-.179E+02 0.451E+02 -.321E+03 0.228E+02 -.498E+02 0.324E+03 -.496E+01 0.472E+01 -.357E+01 0.416E-03 -.472E-03 0.493E-02
0.138E+02 -.901E+02 -.343E+03 -.134E+02 0.978E+02 0.347E+03 -.605E+00 -.750E+01 -.367E+01 -.799E-04 0.845E-03 0.520E-02
-.110E+03 -.251E+03 -.171E+04 0.115E+03 0.288E+03 0.172E+04 -.448E+01 -.373E+02 -.827E+01 0.102E-02 0.949E-03 0.287E-01
0.163E+03 -.176E+02 -.183E+04 -.193E+03 0.246E+01 0.181E+04 0.295E+02 0.155E+02 0.259E+02 -.160E-02 -.849E-03 0.284E-01
-.175E+03 0.243E+03 -.170E+04 0.192E+03 -.271E+03 0.173E+04 -.174E+02 0.275E+02 -.268E+02 0.955E-03 -.123E-02 0.293E-01
0.267E+03 0.839E+02 -.171E+04 -.313E+03 -.935E+02 0.171E+04 0.459E+02 0.950E+01 -.805E+01 -.536E-03 -.609E-03 0.304E-01
-.129E+03 -.536E+02 -.180E+04 0.131E+03 0.589E+02 0.182E+04 -.160E+01 -.505E+01 -.191E+02 0.976E-03 0.118E-03 0.298E-01
-----------------------------------------------------------------------------------------------
-.450E+02 -.971E+01 0.365E+02 -.313E-12 -.341E-12 0.225E-10 0.450E+02 0.972E+01 -.296E+02 0.133E-02 -.170E-02 -.691E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99185 6.36084 0.03365 -0.001880 0.002729 0.010264
9.60753 8.76176 0.03073 0.002847 0.006375 -0.000191
8.22229 6.36093 0.03748 0.002204 0.006961 0.014975
6.83527 8.76169 0.03732 -0.002326 0.000641 0.026959
12.37801 3.95949 0.03582 -0.002944 0.004181 0.009342
10.99346 1.55968 0.03434 0.006414 -0.002409 0.025958
9.60782 3.96057 0.03391 -0.000883 0.006838 0.019747
2.67647 1.56053 0.02979 0.003838 0.001075 -0.005395
15.15097 8.76164 0.04028 0.004434 0.002421 0.033440
13.76343 6.36128 0.03534 -0.002887 0.007598 0.002877
12.37741 8.76155 0.03550 -0.000265 0.005549 0.008664
5.44983 6.36032 0.03563 0.005229 0.004343 0.017857
8.22132 1.55965 0.03405 -0.002596 0.003416 0.019235
6.83616 3.96017 0.03940 0.004632 0.003247 0.019689
5.44939 1.55937 0.03641 -0.000053 -0.000163 0.007027
4.06338 3.95943 0.03627 0.003125 0.001855 0.003417
12.37805 7.15839 2.33100 -0.004800 0.002344 -0.039832
10.99178 4.75775 2.33284 -0.018122 -0.003090 -0.016748
9.60546 7.16102 2.33314 -0.000358 -0.001862 -0.039056
13.76646 4.75851 2.33015 -0.020079 -0.001120 -0.071361
10.99192 9.55896 2.33333 0.002142 -0.006128 -0.032371
4.06419 2.35846 2.33191 -0.004064 -0.016963 -0.059928
8.22234 9.56045 2.32629 0.002490 -0.015007 -0.021150
12.38173 2.35760 2.33417 -0.021191 -0.023878 -0.046038
8.21767 4.76095 2.33768 0.019501 -0.006359 -0.028216
6.83205 7.15631 2.33894 0.009453 0.005278 -0.021035
5.44837 4.75886 2.33782 0.013831 -0.006787 -0.068281
15.15300 7.15465 2.33755 0.000946 0.015199 -0.033608
9.60795 2.35752 2.33085 0.006278 -0.013512 -0.022420
13.76388 9.55812 2.33367 -0.001046 0.004351 -0.022056
6.83214 2.35943 2.33567 0.023941 -0.014467 -0.034826
16.53687 9.54958 2.34280 0.001835 -0.009758 0.001035
5.45428 3.15255 4.59175 0.012522 -0.026978 -0.066540
4.05883 5.55017 4.58030 -0.006320 -0.012815 -0.050825
2.67331 3.15047 4.58374 -0.056906 -0.029213 -0.085729
12.37301 5.54882 4.58110 -0.019991 -0.010468 -0.035685
6.83915 0.75560 4.58895 -0.000922 -0.007337 -0.010443
10.99117 7.95113 4.58685 0.004454 -0.002143 -0.011537
4.06226 0.75134 4.58495 -0.003011 0.000194 -0.010354
13.76376 7.95787 4.58498 -0.002909 0.009184 -0.014230
9.60432 5.54692 4.59387 -0.005687 0.012156 -0.012766
8.22754 3.15199 4.59118 0.018638 -0.010535 -0.014961
6.83521 5.55232 4.59820 0.007652 -0.024925 -0.041521
10.98775 3.15257 4.59364 -0.006222 -0.021159 -0.016580
8.22117 7.95427 4.58709 -0.000145 -0.011762 -0.001043
1.28738 0.75174 4.58459 -0.006366 -0.027029 0.004610
5.45051 7.93634 4.61785 -0.006409 -0.003091 0.011659
9.60672 0.75349 4.58917 0.016658 -0.021722 0.000702
6.85089 3.92301 6.88494 -0.007327 -0.037283 -0.014589
5.45042 1.53658 6.88135 -0.001635 -0.025594 0.043560
4.03944 3.90983 6.83996 -0.040779 -0.038130 -0.073706
8.22039 1.54436 6.90055 0.006888 -0.025414 0.004904
5.44145 6.32926 6.88456 0.021009 -0.026116 -0.019774
15.14120 8.75573 6.88542 -0.009797 -0.013261 0.066091
13.73632 6.35337 6.85090 -0.013052 -0.010872 -0.013460
12.37278 8.75029 6.88086 -0.010916 0.002574 0.038315
2.67210 1.53560 6.88051 -0.026979 -0.034680 0.030514
12.36603 3.94221 6.88301 -0.018172 -0.004979 0.035993
10.98878 1.54452 6.88328 -0.007286 -0.010730 0.054634
9.60525 3.93823 6.91712 0.009582 0.002418 0.028268
9.60462 8.74107 6.88070 0.000073 -0.002576 0.033237
8.22873 6.34138 6.89211 0.006505 0.031307 -0.111314
6.84178 8.75060 6.88362 -0.004234 -0.001109 0.060521
10.98666 6.34215 6.88316 -0.015610 0.006026 0.040026
8.56202 3.26670 9.48902 -0.060322 -0.171500 -0.379945
8.13711 5.38569 8.93779 -0.144452 0.157524 0.451588
5.51347 4.84071 9.50120 -0.058866 0.012332 0.298516
4.94316 6.28881 9.47692 -0.121050 0.143677 0.343490
8.03471 5.71964 9.90422 -0.020382 -0.349093 -0.290271
4.85615 5.42434 9.03815 0.107216 0.294402 0.076670
8.53553 3.29573 10.47350 -0.124034 0.138942 -0.033034
6.28397 4.31956 11.11004 0.213006 -0.049620 -0.837421
7.73125 4.59591 11.05289 0.345938 0.236501 0.864456
-----------------------------------------------------------------------------------
total drift: -0.000385 0.000233 -0.011095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1041969202 eV
energy without entropy= -455.1036912805 energy(sigma->0) = -455.10402837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.214 7.201 7.790
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.203 7.791
7 0.375 0.213 7.202 7.791
8 0.374 0.213 7.202 7.790
9 0.375 0.214 7.201 7.790
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.790
17 0.366 0.273 7.196 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.197 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.198 7.836
26 0.365 0.273 7.197 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.199 7.839
34 0.367 0.275 7.201 7.843
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.273 7.200 7.837
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.839
45 0.365 0.273 7.201 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.217 7.220 7.812
50 0.376 0.216 7.203 7.795
51 0.370 0.213 7.219 7.802
52 0.377 0.218 7.202 7.796
53 0.357 0.226 7.196 7.778
54 0.375 0.213 7.208 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.205 7.795
59 0.376 0.216 7.201 7.794
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.794
62 0.378 0.220 7.216 7.815
63 0.374 0.213 7.207 7.794
64 0.376 0.216 7.202 7.794
65 1.149 0.632 0.344 2.125
66 1.104 0.624 0.310 2.039
67 1.137 0.656 0.341 2.134
68 1.175 0.632 0.355 2.161
69 0.151 0.631 0.000 0.782
70 0.148 0.639 0.000 0.787
71 0.150 0.634 0.000 0.784
72 0.153 0.626 0.000 0.780
73 0.521 0.669 0.100 1.290
--------------------------------------------------
tot 29.38 21.37 462.31 513.05
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): 6330.845
User time (sec): 5108.611
System time (sec): 1222.234
Elapsed time (sec): 6335.608
Maximum memory used (kb): 220216.
Average memory used (kb): N/A
Minor page faults: 164072
Major page faults: 0
Voluntary context switches: 3850