./iterations/neb0_image04_iter24_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 07:39:51
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 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 2.81
3 0.410 0.663 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 2.81
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- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 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 0.413 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 2.81
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 2.81
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 2.81
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 2.81
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 2.81
31 2.81
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 18 2.77 21 2.77 20 2.77 19 2.77
28 2.78 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 0.494 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 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 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 31 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 31 2.77 39 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77
21 2.77 15 2.80 16 2.80 8 2.81
23 0.244 0.996 0.080- 39 2.77 24 2.77 46 2.77 21 2.77 19 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 20 2.77 44 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 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 2.81 4 2.81
27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 20 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.81
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 2.78 30 2.78
47 2.78 12 2.80 10 2.81 9 2.81
29 0.744 0.246 0.080- 42 2.77 44 2.77 18 2.77 48 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 2.77 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 2.81
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 2.81
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- 51 2.76 31 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 2.75 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 55 2.77 17 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 48 2.77 21 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 39 2.77 40 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 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 57 2.80 50 2.80 61 2.80
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 55 2.77
34 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 43 2.77 36 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.82
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 37 2.77 25 2.77 33 2.77
43 2.78 49 2.78 52 2.81 60 2.81
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 41 2.77 33 2.77 26 2.77 45 2.77 42 2.78
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.76 36 2.77 29 2.77 48 2.77 24 2.77 35 2.77 46 2.77
18 2.77 58 2.79 59 2.80 60 2.81
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 53 2.78 26 2.78 63 2.78 28 2.78
46 2.78 54 2.78 48 2.79 32 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.77 42 2.77 37 2.77 46 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 42 2.78 62 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 33 2.76 50 2.76 58 2.76 34 2.79 53 2.80 49 2.81
55 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 43 2.79 62 2.79 49 2.79 55 2.79 34 2.80 54 2.80
51 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.78 63 2.79 53 2.80 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 2.77 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 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80
40 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 2.81 44 2.81
41 2.82
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 2.80
62 0.412 0.660 0.237- 66 2.25 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 47 2.78 62 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 2.22
66 0.455 0.559 0.307- 69 1.08 65 2.22 62 2.25
67 0.246 0.503 0.327- 70 1.02 68 1.57
68 0.118 0.654 0.326- 70 0.96 67 1.57 53 2.64
69 0.425 0.599 0.342- 66 1.08
70 0.155 0.566 0.311- 68 0.96 67 1.02
71 0.596 0.342 0.361- 65 0.99
72 0.343 0.447 0.384-
73 0.459 0.480 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)
0.660219510 0.662513680 0.001097100
0.410341030 0.912568300 0.000991720
0.410422530 0.662520380 0.001235980
0.160289310 0.912564630 0.001226530
0.910307290 0.412406310 0.001178140
0.910391630 0.162472460 0.001119300
0.660387730 0.412525660 0.001104060
0.160169510 0.162571490 0.000961500
0.910343360 0.912557360 0.001334420
0.910185980 0.662557360 0.001160980
0.660171680 0.912549220 0.001163990
0.160384790 0.662453690 0.001168520
0.660357510 0.162466850 0.001109440
0.410412010 0.412484660 0.001306410
0.410351340 0.162438960 0.001199570
0.160355600 0.412401240 0.001196190
0.743733320 0.745557830 0.080244720
0.743718200 0.495534090 0.080304150
0.493500570 0.745847570 0.080324250
0.993954020 0.495612050 0.080220300
0.493687290 0.995593410 0.080328110
0.243802100 0.245670540 0.080284110
0.243797600 0.995770800 0.080063360
0.994086450 0.245586430 0.080365780
0.493284660 0.495889190 0.080483750
0.243595530 0.745334080 0.080528280
0.243639270 0.495655080 0.080496490
0.994244000 0.745145450 0.080480610
0.743880260 0.245565920 0.080232470
0.743764680 0.995490710 0.080337630
0.493368330 0.245778250 0.080414250
0.994350820 0.994550860 0.080666510
0.327846940 0.328367510 0.158068850
0.077064810 0.578081260 0.157637800
0.077109790 0.328142520 0.157803170
0.827077740 0.577941020 0.157705400
0.577562410 0.078744240 0.157985820
0.577349630 0.828135090 0.157903340
0.327329070 0.078276950 0.157836510
0.827077870 0.828860330 0.157840470
0.577466690 0.577712450 0.158168910
0.578032420 0.328297360 0.158073430
0.327445730 0.578304840 0.158295220
0.826890490 0.328407810 0.158158200
0.327353070 0.828477630 0.157913130
0.077006210 0.078339070 0.157824690
0.078429950 0.826521760 0.159014320
0.827273640 0.078507380 0.157994820
0.413668590 0.408582400 0.236931240
0.411615970 0.160149570 0.236845430
0.160793680 0.407143520 0.235315140
0.661033220 0.160926480 0.237520390
0.161336210 0.659074050 0.236875980
0.909794960 0.911923440 0.236994970
0.908138280 0.661752580 0.235754120
0.660346590 0.911412260 0.236815700
0.161095520 0.159996550 0.236815780
0.910106680 0.410619130 0.236903100
0.910715650 0.160921050 0.236892140
0.661313850 0.410187010 0.238069330
0.411145040 0.910400500 0.236808360
0.411956500 0.660442780 0.237218410
0.161478290 0.911368280 0.236916980
0.660729560 0.660525510 0.236891350
0.602495660 0.340467180 0.326905840
0.454559570 0.559214580 0.306980830
0.246065160 0.502768590 0.327249770
0.117654860 0.654076070 0.326145350
0.424689160 0.599107080 0.341501760
0.154531030 0.565659150 0.310848280
0.595833780 0.342317270 0.360858580
0.342517460 0.447412310 0.383656910
0.458734490 0.480120350 0.379512930
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)
0.66021951 0.66251368 0.00109710
0.41034103 0.91256830 0.00099172
0.41042253 0.66252038 0.00123598
0.16028931 0.91256463 0.00122653
0.91030729 0.41240631 0.00117814
0.91039163 0.16247246 0.00111930
0.66038773 0.41252566 0.00110406
0.16016951 0.16257149 0.00096150
0.91034336 0.91255736 0.00133442
0.91018598 0.66255736 0.00116098
0.66017168 0.91254922 0.00116399
0.16038479 0.66245369 0.00116852
0.66035751 0.16246685 0.00110944
0.41041201 0.41248466 0.00130641
0.41035134 0.16243896 0.00119957
0.16035560 0.41240124 0.00119619
0.74373332 0.74555783 0.08024472
0.74371820 0.49553409 0.08030415
0.49350057 0.74584757 0.08032425
0.99395402 0.49561205 0.08022030
0.49368729 0.99559341 0.08032811
0.24380210 0.24567054 0.08028411
0.24379760 0.99577080 0.08006336
0.99408645 0.24558643 0.08036578
0.49328466 0.49588919 0.08048375
0.24359553 0.74533408 0.08052828
0.24363927 0.49565508 0.08049649
0.99424400 0.74514545 0.08048061
0.74388026 0.24556592 0.08023247
0.74376468 0.99549071 0.08033763
0.49336833 0.24577825 0.08041425
0.99435082 0.99455086 0.08066651
0.32784694 0.32836751 0.15806885
0.07706481 0.57808126 0.15763780
0.07710979 0.32814252 0.15780317
0.82707774 0.57794102 0.15770540
0.57756241 0.07874424 0.15798582
0.57734963 0.82813509 0.15790334
0.32732907 0.07827695 0.15783651
0.82707787 0.82886033 0.15784047
0.57746669 0.57771245 0.15816891
0.57803242 0.32829736 0.15807343
0.32744573 0.57830484 0.15829522
0.82689049 0.32840781 0.15815820
0.32735307 0.82847763 0.15791313
0.07700621 0.07833907 0.15782469
0.07842995 0.82652176 0.15901432
0.82727364 0.07850738 0.15799482
0.41366859 0.40858240 0.23693124
0.41161597 0.16014957 0.23684543
0.16079368 0.40714352 0.23531514
0.66103322 0.16092648 0.23752039
0.16133621 0.65907405 0.23687598
0.90979496 0.91192344 0.23699497
0.90813828 0.66175258 0.23575412
0.66034659 0.91141226 0.23681570
0.16109552 0.15999655 0.23681578
0.91010668 0.41061913 0.23690310
0.91071565 0.16092105 0.23689214
0.66131385 0.41018701 0.23806933
0.41114504 0.91040050 0.23680836
0.41195650 0.66044278 0.23721841
0.16147829 0.91136828 0.23691698
0.66072956 0.66052551 0.23689135
0.60249566 0.34046718 0.32690584
0.45455957 0.55921458 0.30698083
0.24606516 0.50276859 0.32724977
0.11765486 0.65407607 0.32614535
0.42468916 0.59910708 0.34150176
0.15453103 0.56565915 0.31084828
0.59583378 0.34231727 0.36085858
0.34251746 0.44741231 0.38365691
0.45873449 0.48012035 0.37951293
position of ions in cartesian coordinates (Angst):
10.99239760 6.36114907 0.03187340
9.60818522 8.76205756 0.02881186
8.22296092 6.36121341 0.03590820
6.83586678 8.76202232 0.03563366
12.37863806 3.95973411 0.03422781
10.99407759 1.55998520 0.03251837
9.60846682 3.96088005 0.03207561
2.67698989 1.56093604 0.02793389
15.15159977 8.76195252 0.03876812
13.76399268 6.36156847 0.03372927
12.37792657 8.76187436 0.03381672
5.45044813 6.36057308 0.03394833
8.22194353 1.55993134 0.03223191
6.83678404 3.96048639 0.03795436
5.44999583 1.55966355 0.03485040
4.06397151 3.95968543 0.03475221
12.37865776 7.15850049 2.33130271
10.99249629 4.75788850 2.33302930
9.60595876 7.16128244 2.33361325
13.76726766 4.75863703 2.33059325
10.99248222 9.55922616 2.33372539
4.06487129 2.35881458 2.33244708
8.22296389 9.56092937 2.32603376
12.38273164 2.35800700 2.33481980
8.21793348 4.76129800 2.33824711
6.83244039 7.15635214 2.33954081
5.44884254 4.75905019 2.33861724
15.15375830 7.15454100 2.33815588
9.60860725 2.35781007 2.33094682
13.76449561 9.55824008 2.33400197
6.83238389 2.35984876 2.33622797
16.53750875 9.54921608 2.34355673
5.45509435 3.15283253 4.59228144
4.05897369 5.55046814 4.57975840
2.67394974 3.15067228 4.58456280
12.37351368 5.54912162 4.58172234
6.83989062 0.75606567 4.58986922
10.99174147 7.95136904 4.58747298
4.06298853 0.75157897 4.58553140
13.76447350 7.95833245 4.58564645
9.60483418 5.54692700 4.59518843
8.22848656 3.15215898 4.59241450
6.83616100 5.55261485 4.59885804
10.98816305 3.15321947 4.59487727
8.22195378 7.95465795 4.58775740
1.28802869 0.75217542 4.58518800
5.45132609 7.93587859 4.61974963
9.60710072 0.75379145 4.59013069
6.85125744 3.92301870 6.88342413
5.45132554 1.53768189 6.88093114
4.03968256 3.90920324 6.83647253
8.22089609 1.54514142 6.90054036
5.44226157 6.32812334 6.88181869
15.14200561 8.75586591 6.88527564
13.73682878 6.35384135 6.84922595
12.37356310 8.75095780 6.88006741
2.67298242 1.53621267 6.88006974
12.36650678 3.94257444 6.88260660
10.98906981 1.54508929 6.88228818
9.60577043 3.93842542 6.91648839
9.60508211 8.74124335 6.87985417
8.22845083 6.34126525 6.89176711
6.84241697 8.75053552 6.88300984
10.98703116 6.34205959 6.88226523
8.56717080 3.26900795 9.49740333
8.13963339 5.36931903 8.91853372
5.51517152 4.82735081 9.50739532
4.93026481 6.28013506 9.47530926
8.02960522 5.75234831 9.92145002
4.84897250 5.43119680 9.03089247
8.50356709 3.28677166 10.48381234
6.27766369 4.29584549 11.14615883
7.74746548 4.60989292 11.02576621
--------------------------------------------------------------------------------------------------------
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) : 0.4226066E+04 (-0.2539187E+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] -14310.348642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433363
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405516.27953534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07808664
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00259030
eigenvalues EBANDS = 2473.83700024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.06613640 eV
energy without entropy = 4226.06354610 energy(sigma->0) = 4226.06527297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4331307E+04 (-0.3929265E+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] -14310.348642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433363
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405516.27953534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07808664
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00113526
eigenvalues EBANDS = -1857.46903002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.24134890 eV
energy without entropy = -105.24248416 energy(sigma->0) = -105.24172732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3209484E+03 (-0.3004811E+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] -14310.348642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433363
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405516.27953534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07808664
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00525919
eigenvalues EBANDS = -2178.42151758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.18971253 eV
energy without entropy = -426.19497172 energy(sigma->0) = -426.19146559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.8529749E+01 (-0.8411372E+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] -14310.348642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433363
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405516.27953534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07808664
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01054943
eigenvalues EBANDS = -2186.95655729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71946200 eV
energy without entropy = -434.73001143 energy(sigma->0) = -434.72297847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.2910724E+00 (-0.2902222E+00)
number of electron 674.0000010 magnetization 69.7868003
augmentation part 188.6734287 magnetization 54.6190211
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14310.348642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99304E+01 rms(broyden)= 0.99301E+01
rms(prec ) = 0.99979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433363
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405516.27953534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07808664
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065111
eigenvalues EBANDS = -2187.24773140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01053443 eV
energy without entropy = -435.02118554 energy(sigma->0) = -435.01408480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.5676748E+02 (-0.1140601E+02)
number of electron 674.0000011 magnetization 66.4683567
augmentation part 198.4945559 magnetization 48.0762123
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.122875 electrons x Angstroem
Tr[quadrupol] -14300.380871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -0.084875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67745E+01 rms(broyden)= 0.67743E+01
rms(prec ) = 0.69627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56702132
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404767.73996095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.06383859
PAW double counting = 52065.90787919 -50357.07024991
entropy T*S EENTRO = 0.00250749
eigenvalues EBANDS = -2796.88583157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.24305861 eV
energy without entropy = -378.24556610 energy(sigma->0) = -378.24389444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9894
total energy-change (2. order) :-0.1160176E+03 (-0.1555268E+02)
number of electron 674.0000010 magnetization 63.3103259
augmentation part 194.4641863 magnetization 52.9051215
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.552793 electrons x Angstroem
Tr[quadrupol] -14324.111900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008940 eV
added-field ion interaction -11.163506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89661E+01 rms(broyden)= 0.89659E+01
rms(prec ) = 0.99874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
1.4139 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47989152
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405582.86237104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09175063
PAW double counting = 57174.92056389 -55511.95938673
entropy T*S EENTRO = 0.00238618
eigenvalues EBANDS = -2026.84522519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.26065351 eV
energy without entropy = -494.26303970 energy(sigma->0) = -494.26144891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9832
total energy-change (2. order) : 0.1099619E+03 (-0.5831522E+01)
number of electron 674.0000011 magnetization 61.4607956
augmentation part 201.4041737 magnetization 46.1208419
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.452390 electrons x Angstroem
Tr[quadrupol] -14311.028633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005987 eV
added-field ion interaction 6.436358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34500E+01 rms(broyden)= 0.34498E+01
rms(prec ) = 0.41576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
1.8845 0.6092 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08270793
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404977.97774107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04907668
PAW double counting = 60408.06213476 -58780.44386461
entropy T*S EENTRO = -0.00442826
eigenvalues EBANDS = -2508.97835926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.29873660 eV
energy without entropy = -384.29430834 energy(sigma->0) = -384.29726051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.1500232E+03 (-0.5100595E+01)
number of electron 674.0000010 magnetization 59.4047962
augmentation part 196.3528451 magnetization 46.8477914
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -3.431161 electrons x Angstroem
Tr[quadrupol] -14306.477683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.344422 eV
added-field ion interaction -18.104635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93368E+01 rms(broyden)= 0.93366E+01
rms(prec ) = 0.12972E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
2.1891 0.7335 0.3114 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.20328080
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404900.91844522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37910896
PAW double counting = 61242.87148402 -59619.44873841
entropy T*S EENTRO = 0.00426437
eigenvalues EBANDS = -2705.32463798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.32194624 eV
energy without entropy = -534.32621061 energy(sigma->0) = -534.32336770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.1497715E+03 (-0.3582623E+01)
number of electron 674.0000011 magnetization 58.1671053
augmentation part 201.4444559 magnetization 40.8214133
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.748393 electrons x Angstroem
Tr[quadrupol] -14312.552491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016386 eV
added-field ion interaction 1.715988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34092E+01 rms(broyden)= 0.34088E+01
rms(prec ) = 0.37354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7523
2.2348 0.7401 0.4046 0.2729 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35194031
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405022.22299383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.16425784
PAW double counting = 62195.76155461 -60581.22869945
entropy T*S EENTRO = 0.00925740
eigenvalues EBANDS = -2450.29751396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.55045985 eV
energy without entropy = -384.55971725 energy(sigma->0) = -384.55354565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9868
total energy-change (2. order) : 0.1070508E+02 (-0.7222776E+00)
number of electron 674.0000011 magnetization 57.1497191
augmentation part 201.3666980 magnetization 40.5600087
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.126628 electrons x Angstroem
Tr[quadrupol] -14311.872272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction 0.668158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15070E+01 rms(broyden)= 0.15069E+01
rms(prec ) = 0.16028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
1.9700 0.7959 0.7959 0.3637 0.3041 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32002677
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405023.49613519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22769144
PAW double counting = 62383.11315773 -60768.86880154
entropy T*S EENTRO = -0.00433543
eigenvalues EBANDS = -2435.04872180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.84538080 eV
energy without entropy = -373.84104537 energy(sigma->0) = -373.84393565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.5058129E+01 (-0.4178832E+00)
number of electron 674.0000011 magnetization 55.9598019
augmentation part 200.9370844 magnetization 39.4508545
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.054823 electrons x Angstroem
Tr[quadrupol] -14311.132375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -0.125704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12464E+01 rms(broyden)= 0.12463E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.9764 0.8216 0.8216 0.5373 0.3222 0.3222 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52654551
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405025.55334314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10777246
PAW double counting = 61850.62055883 -60228.95599381
entropy T*S EENTRO = 0.00031631
eigenvalues EBANDS = -2441.56110366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.90351028 eV
energy without entropy = -378.90382659 energy(sigma->0) = -378.90361571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.2662985E+01 (-0.1370287E+00)
number of electron 674.0000011 magnetization 53.5059640
augmentation part 200.7447378 magnetization 37.3266807
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.011963 electrons x Angstroem
Tr[quadrupol] -14311.565153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.008264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12426E+01 rms(broyden)= 0.12426E+01
rms(prec ) = 0.13118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.0882 0.8947 0.8389 0.8389 0.3423 0.3423 0.1099 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64406993
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405050.25157738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17339600
PAW double counting = 61875.55216300 -60253.34506852
entropy T*S EENTRO = 0.00043398
eigenvalues EBANDS = -2418.25164967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.56649543 eV
energy without entropy = -381.56692942 energy(sigma->0) = -381.56664009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.2308278E+01 (-0.6559440E-01)
number of electron 674.0000011 magnetization 51.4473202
augmentation part 200.5225316 magnetization 35.4324274
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.099731 electrons x Angstroem
Tr[quadrupol] -14312.862931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 0.823797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98441E+00 rms(broyden)= 0.98438E+00
rms(prec ) = 0.10567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.1639 1.0597 0.8420 0.8420 0.4956 0.1099 0.3489 0.3023 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47584374
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405098.42559416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32977368
PAW double counting = 62056.21928826 -60435.03401070
entropy T*S EENTRO = -0.00747530
eigenvalues EBANDS = -2370.34433634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87477361 eV
energy without entropy = -383.86729830 energy(sigma->0) = -383.87228184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.2430814E+01 (-0.5146530E-01)
number of electron 674.0000011 magnetization 48.0919261
augmentation part 200.4093169 magnetization 32.0902144
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.091122 electrons x Angstroem
Tr[quadrupol] -14313.532134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 0.752687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78412E+00 rms(broyden)= 0.78410E+00
rms(prec ) = 0.81661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1784 1.0213 1.0213 0.7381 0.7381 0.1099 0.3350 0.3350 0.3421 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40478154
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405125.01743310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.48883211
PAW double counting = 62108.75669671 -60488.16663449
entropy T*S EENTRO = -0.00079286
eigenvalues EBANDS = -2343.68277455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30558741 eV
energy without entropy = -386.30479455 energy(sigma->0) = -386.30532312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.4672939E+01 (-0.1174899E+00)
number of electron 674.0000011 magnetization 43.1550475
augmentation part 200.2906954 magnetization 28.0782262
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.053701 electrons x Angstroem
Tr[quadrupol] -14314.166059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 0.603803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76648E+00 rms(broyden)= 0.76646E+00
rms(prec ) = 0.81303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
2.2031 2.2031 1.1520 0.6529 0.6529 0.6479 0.1099 0.3292 0.3292 0.2725
0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25605609
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405150.50512852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.75179505
PAW double counting = 62017.44536575 -60396.39732240
entropy T*S EENTRO = -0.00956687
eigenvalues EBANDS = -2320.43146227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.97852595 eV
energy without entropy = -390.96895908 energy(sigma->0) = -390.97533699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12229
total energy-change (2. order) :-0.6103722E+01 (-0.2501483E+00)
number of electron 674.0000011 magnetization 38.3077533
augmentation part 200.1144656 magnetization 24.6770127
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.034647 electrons x Angstroem
Tr[quadrupol] -14314.797108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.182818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70609E+00 rms(broyden)= 0.70608E+00
rms(prec ) = 0.76680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
2.8840 2.6227 1.1023 0.6931 0.6931 0.7478 0.1099 0.3477 0.3477 0.3185
0.2583 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83512047
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405174.47217194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.29671986
PAW double counting = 61770.96396920 -60147.76724176
entropy T*S EENTRO = -0.01334685
eigenvalues EBANDS = -2300.83703370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08224750 eV
energy without entropy = -397.06890065 energy(sigma->0) = -397.07779855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12254
total energy-change (2. order) :-0.4824884E+01 (-0.2416830E+00)
number of electron 674.0000011 magnetization 35.5683902
augmentation part 200.0543780 magnetization 23.7715454
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.016334 electrons x Angstroem
Tr[quadrupol] -14315.077893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.524796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64561E+00 rms(broyden)= 0.64560E+00
rms(prec ) = 0.67692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
3.5182 2.4741 0.9614 0.9614 0.6743 0.6743 0.3934 0.3934 0.1099 0.3104
0.2928 0.2507 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17712545
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405179.98684397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.41330873
PAW double counting = 61548.80968067 -59923.63583442
entropy T*S EENTRO = -0.02158466
eigenvalues EBANDS = -2299.57472085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90713182 eV
energy without entropy = -401.88554716 energy(sigma->0) = -401.89993693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.2605617E+01 (-0.7526406E-01)
number of electron 674.0000011 magnetization 32.7572402
augmentation part 200.0576992 magnetization 22.1363572
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.009205 electrons x Angstroem
Tr[quadrupol] -14315.119882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.350660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63524E+00 rms(broyden)= 0.63524E+00
rms(prec ) = 0.67037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
3.9309 2.4110 0.9973 0.9973 0.6113 0.6113 0.5047 0.5047 0.1099 0.3060
0.3060 0.2958 0.2091 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00299543
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405173.97773405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.55032347
PAW double counting = 61496.71436793 -59871.24710529
entropy T*S EENTRO = -0.01766808
eigenvalues EBANDS = -2306.44966544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.51274881 eV
energy without entropy = -404.49508073 energy(sigma->0) = -404.50685945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.2241263E+01 (-0.6708272E-01)
number of electron 674.0000011 magnetization 26.9182072
augmentation part 200.0268314 magnetization 17.2056505
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.005333 electrons x Angstroem
Tr[quadrupol] -14315.100586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.219072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58448E+00 rms(broyden)= 0.58447E+00
rms(prec ) = 0.63095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
5.6999 2.2140 1.1920 1.1920 0.7230 0.7230 0.8184 0.5980 0.1099 0.3472
0.3234 0.3234 0.2563 0.2095 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87140859
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405166.48015213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.82076610
PAW double counting = 61483.79337851 -59858.44689312
entropy T*S EENTRO = -0.00960986
eigenvalues EBANDS = -2314.21464762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75401230 eV
energy without entropy = -406.74440244 energy(sigma->0) = -406.75080901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12883
total energy-change (2. order) :-0.3480425E+01 (-0.1864934E+00)
number of electron 674.0000011 magnetization 21.9371155
augmentation part 199.9949012 magnetization 14.3919491
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.030886 electrons x Angstroem
Tr[quadrupol] -14315.024306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.176658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52663E+00 rms(broyden)= 0.52662E+00
rms(prec ) = 0.56688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
8.1444 2.0969 1.4546 1.4546 0.8612 0.7319 0.7319 0.5682 0.1099 0.4286
0.3348 0.3348 0.2878 0.2568 0.2084 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82896737
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405145.73284282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87899364
PAW double counting = 61512.40226769 -59887.90177224
entropy T*S EENTRO = -0.02389964
eigenvalues EBANDS = -2335.59788884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23443762 eV
energy without entropy = -410.21053798 energy(sigma->0) = -410.22647107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.2150956E+01 (-0.9391903E-01)
number of electron 674.0000011 magnetization 20.3152443
augmentation part 200.0128582 magnetization 15.1784754
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069298 electrons x Angstroem
Tr[quadrupol] -14314.638508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 2.433264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56373E+00 rms(broyden)= 0.56372E+00
rms(prec ) = 0.58551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
8.4639 2.0928 1.4999 1.4999 0.8404 0.7387 0.7387 0.5862 0.4245 0.3358
0.3358 0.1099 0.2805 0.2587 0.2080 0.1937 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08546083
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405117.33366658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81480257
PAW double counting = 61509.85536429 -59885.92230735
entropy T*S EENTRO = -0.03093650
eigenvalues EBANDS = -2364.76584778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.38539329 eV
energy without entropy = -412.35445679 energy(sigma->0) = -412.37508112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.9681467E+00 (-0.9410795E-02)
number of electron 674.0000011 magnetization 20.3912537
augmentation part 200.0185077 magnetization 16.0858847
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080581 electrons x Angstroem
Tr[quadrupol] -14314.380957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.829431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56214E+00 rms(broyden)= 0.56214E+00
rms(prec ) = 0.58469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
8.3172 2.0822 1.4897 1.4897 0.8389 0.7345 0.7345 0.5721 0.2797 0.4507
0.1099 0.3393 0.3393 0.2802 0.2632 0.2269 0.2094 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48157903
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405104.48120360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79324559
PAW double counting = 61496.32410140 -59872.49279269
entropy T*S EENTRO = -0.02527866
eigenvalues EBANDS = -2377.86492825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35353996 eV
energy without entropy = -413.32826130 energy(sigma->0) = -413.34511374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.1990111E+00 (-0.1737417E-02)
number of electron 674.0000011 magnetization 20.4007640
augmentation part 200.0219066 magnetization 16.0595159
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080387 electrons x Angstroem
Tr[quadrupol] -14314.383951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 2.822604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56052E+00 rms(broyden)= 0.56052E+00
rms(prec ) = 0.58278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
8.3171 2.0819 1.4912 1.4912 0.8381 0.7346 0.7346 0.3034 0.5711 0.4508
0.1099 0.3393 0.3393 0.2798 0.2633 0.2095 0.2255 0.1886 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47475236
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405104.98437927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59768970
PAW double counting = 61497.32579548 -59873.49837131
entropy T*S EENTRO = -0.02570568
eigenvalues EBANDS = -2377.35406959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55255109 eV
energy without entropy = -413.52684542 energy(sigma->0) = -413.54398253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.1089397E-01 (-0.3370803E-03)
number of electron 674.0000011 magnetization 20.4307614
augmentation part 200.0225740 magnetization 16.0857530
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080431 electrons x Angstroem
Tr[quadrupol] -14314.383190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 2.824167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56058E+00 rms(broyden)= 0.56058E+00
rms(prec ) = 0.58279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
8.3169 2.0818 1.4912 1.4912 0.8382 0.7346 0.7346 0.5711 0.3023 0.4508
0.3393 0.3393 0.1099 0.2799 0.2633 0.2095 0.2254 0.1886 0.0071 0.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47631498
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405104.98614987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58661246
PAW double counting = 61497.37785451 -59873.54948609
entropy T*S EENTRO = -0.02573636
eigenvalues EBANDS = -2377.35459192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56344506 eV
energy without entropy = -413.53770870 energy(sigma->0) = -413.55486628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) : 0.1405124E-01 (-0.7379887E-04)
number of electron 674.0000011 magnetization 20.0382458
augmentation part 200.0241610 magnetization 15.6615083
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.080505 electrons x Angstroem
Tr[quadrupol] -14314.403514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.826760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55821E+00 rms(broyden)= 0.55821E+00
rms(prec ) = 0.57952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
8.4208 2.0602 1.4874 1.4874 0.6028 0.6028 0.8487 0.7349 0.7349 0.5660
0.4453 0.1099 0.3382 0.3382 0.2661 0.2661 0.2822 0.2598 0.2092 0.2217
0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47890833
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405105.82110419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60652711
PAW double counting = 61505.00547127 -59881.22783390
entropy T*S EENTRO = -0.02600667
eigenvalues EBANDS = -2376.47709299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54939382 eV
energy without entropy = -413.52338715 energy(sigma->0) = -413.54072493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13561
total energy-change (2. order) : 0.2130251E-01 (-0.8219895E-03)
number of electron 674.0000011 magnetization 18.2039992
augmentation part 200.0345505 magnetization 13.9520213
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.079342 electrons x Angstroem
Tr[quadrupol] -14314.424434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 2.785937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56772E+00 rms(broyden)= 0.56772E+00
rms(prec ) = 0.58910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
8.9693 1.9852 1.4388 1.4388 1.1947 1.1947 0.8942 0.7320 0.7320 0.5058
0.5058 0.3516 0.3516 0.1099 0.3400 0.3400 0.2873 0.2666 0.2467 0.2087
0.1890 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43809031
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405106.11026973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63723462
PAW double counting = 61529.24056163 -59905.65472416
entropy T*S EENTRO = -0.02480824
eigenvalues EBANDS = -2375.96591296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52809131 eV
energy without entropy = -413.50328307 energy(sigma->0) = -413.51982190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17780
total energy-change (2. order) : 0.4088157E+00 (-0.1679381E-01)
number of electron 674.0000011 magnetization 17.0317588
augmentation part 200.0866860 magnetization 13.2830810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.059242 electrons x Angstroem
Tr[quadrupol] -14314.712202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.080169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61676E+00 rms(broyden)= 0.61676E+00
rms(prec ) = 0.63173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
9.2443 2.0060 1.4662 1.4662 1.4193 1.4193 0.8845 0.7307 0.7307 0.5166
0.5166 0.3984 0.3984 0.1099 0.3411 0.3411 0.2821 0.2670 0.2486 0.2486
0.2085 0.1913 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73240384
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405115.87240827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08676069
PAW double counting = 61650.74856504 -60028.03757561
entropy T*S EENTRO = -0.01913038
eigenvalues EBANDS = -2364.66962819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11927565 eV
energy without entropy = -413.10014527 energy(sigma->0) = -413.11289886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15952
total energy-change (2. order) : 0.2790374E+00 (-0.3057056E-02)
number of electron 674.0000011 magnetization 15.4750707
augmentation part 200.0927479 magnetization 12.1387822
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.045126 electrons x Angstroem
Tr[quadrupol] -14314.904323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.584517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64314E+00 rms(broyden)= 0.64314E+00
rms(prec ) = 0.65810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
9.5043 2.0275 1.6508 1.6508 1.4033 1.4033 0.8812 0.7294 0.7294 0.5197
0.5197 0.4350 0.4350 0.3412 0.3412 0.1099 0.2831 0.2668 0.2334 0.2334
0.2072 0.2072 0.1804 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23679483
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405123.02851737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38072049
PAW double counting = 61687.52596673 -60065.04800594
entropy T*S EENTRO = -0.01352374
eigenvalues EBANDS = -2356.80541053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84023830 eV
energy without entropy = -412.82671456 energy(sigma->0) = -412.83573038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15704
total energy-change (2. order) : 0.2724310E+00 (-0.2986177E-02)
number of electron 674.0000011 magnetization 13.9295485
augmentation part 200.0979455 magnetization 11.1123901
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.030959 electrons x Angstroem
Tr[quadrupol] -14315.107997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.087073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66366E+00 rms(broyden)= 0.66366E+00
rms(prec ) = 0.67792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
9.8262 2.0516 1.7877 1.7877 1.3858 1.3858 0.8957 0.7288 0.7288 0.5138
0.5138 0.5142 0.5142 0.3357 0.3357 0.3400 0.3400 0.1099 0.2894 0.2690
0.2497 0.2087 0.1875 0.1875 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73938265
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405130.42228292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66271129
PAW double counting = 61715.98844614 -60093.69630086
entropy T*S EENTRO = -0.00543071
eigenvalues EBANDS = -2348.74607012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56780731 eV
energy without entropy = -412.56237659 energy(sigma->0) = -412.56599707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14446
total energy-change (2. order) :-0.1296127E-01 (-0.1628178E-02)
number of electron 674.0000011 magnetization 9.6669873
augmentation part 200.0945590 magnetization 7.3375711
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.028432 electrons x Angstroem
Tr[quadrupol] -14315.170008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.998345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64808E+00 rms(broyden)= 0.64808E+00
rms(prec ) = 0.66050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
11.2393 2.0457 2.0457 2.0836 1.3992 1.3992 0.9584 0.7644 0.7644 0.7360
0.7360 0.5559 0.5559 0.4860 0.4860 0.1099 0.3403 0.3403 0.2941 0.2941
0.2609 0.2568 0.2086 0.1903 0.1783 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65065919
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405131.85247260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67851390
PAW double counting = 61705.33654260 -60083.02521022
entropy T*S EENTRO = 0.00336221
eigenvalues EBANDS = -2347.28390089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58076858 eV
energy without entropy = -412.58413079 energy(sigma->0) = -412.58188932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17910
total energy-change (2. order) :-0.7769250E+00 (-0.5099584E-01)
number of electron 674.0000011 magnetization 5.6468785
augmentation part 200.0669624 magnetization 4.1866615
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.084969 electrons x Angstroem
Tr[quadrupol] -14314.406129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 2.476462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43155E+00 rms(broyden)= 0.43154E+00
rms(prec ) = 0.44028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
14.5996 2.1152 2.1152 2.0700 1.5022 1.5022 1.0083 1.0083 0.6913 0.6913
0.7519 0.6876 0.6876 0.5060 0.5060 0.1099 0.3464 0.3464 0.3128 0.3128
0.2833 0.2635 0.2534 0.2086 0.1902 0.1785 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12858820
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405101.84096862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93169953
PAW double counting = 61517.82208368 -59894.75584319
entropy T*S EENTRO = 0.01305456
eigenvalues EBANDS = -2379.56804498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35769359 eV
energy without entropy = -413.37074815 energy(sigma->0) = -413.36204511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17823
total energy-change (2. order) :-0.4391916E+00 (-0.1934681E-01)
number of electron 674.0000011 magnetization 4.4391924
augmentation part 200.0739998 magnetization 3.7664715
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.140706 electrons x Angstroem
Tr[quadrupol] -14313.456886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction 3.681161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33369E+00 rms(broyden)= 0.33369E+00
rms(prec ) = 0.34544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
16.8372 2.0552 2.0552 2.0371 1.7115 1.7115 1.1552 1.1552 0.6828 0.6828
0.6909 0.6909 0.6768 0.5136 0.5136 0.1099 0.3785 0.3785 0.3345 0.3345
0.2972 0.2687 0.2598 0.2567 0.2086 0.1902 0.1783 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33291968
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405064.23053481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17846350
PAW double counting = 61439.62928782 -59816.60207299
entropy T*S EENTRO = 0.00265739
eigenvalues EBANDS = -2418.01934299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79688516 eV
energy without entropy = -413.79954255 energy(sigma->0) = -413.79777095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16507
total energy-change (2. order) :-0.6548635E+00 (-0.5148730E-02)
number of electron 674.0000011 magnetization 4.5881426
augmentation part 200.0889140 magnetization 4.0749189
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.167372 electrons x Angstroem
Tr[quadrupol] -14312.611534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction 4.378791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28244E+00 rms(broyden)= 0.28243E+00
rms(prec ) = 0.30575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
18.3227 2.1364 2.1364 1.9528 1.9034 1.9034 1.1674 1.1674 0.7047 0.7047
0.6937 0.6937 0.6201 0.5799 0.5799 0.4886 0.1099 0.3567 0.3407 0.3407
0.2977 0.2977 0.2588 0.2570 0.2086 0.2244 0.1902 0.1783 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03030943
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405031.44241182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24158088
PAW double counting = 61475.23203884 -59852.74999780
entropy T*S EENTRO = 0.00148403
eigenvalues EBANDS = -2450.67648944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45174865 eV
energy without entropy = -414.45323268 energy(sigma->0) = -414.45224332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16279
total energy-change (2. order) :-0.7899174E+00 (-0.4448751E-02)
number of electron 674.0000011 magnetization 4.8607441
augmentation part 200.1104527 magnetization 4.2782902
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.193813 electrons x Angstroem
Tr[quadrupol] -14311.840043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction 5.070533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22852E+00 rms(broyden)= 0.22851E+00
rms(prec ) = 0.25188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
20.0889 2.2412 2.2412 2.1432 2.1432 1.7675 1.2169 1.2169 0.7078 0.7078
0.7129 0.7129 0.7107 0.7107 0.5254 0.5254 0.4099 0.1099 0.3426 0.3426
0.3101 0.3101 0.2670 0.2612 0.2545 0.2086 0.1902 0.1613 0.1781 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.72177202
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -405000.89976127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18532712
PAW double counting = 61490.70261441 -59868.51486377
entropy T*S EENTRO = 0.00345245
eigenvalues EBANDS = -2481.35194426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24166608 eV
energy without entropy = -415.24511853 energy(sigma->0) = -415.24281689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16833
total energy-change (2. order) :-0.6780701E+00 (-0.5664455E-02)
number of electron 674.0000011 magnetization 3.9139290
augmentation part 200.1465367 magnetization 3.2318168
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.232864 electrons x Angstroem
Tr[quadrupol] -14310.630616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 4.702613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20083E+00 rms(broyden)= 0.20083E+00
rms(prec ) = 0.21232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
21.5667 2.1746 2.1746 2.3373 2.3373 1.5635 1.3564 1.3564 0.6970 0.6970
0.7162 0.7162 0.7630 0.7630 0.5433 0.5034 0.5034 0.1099 0.3424 0.3424
0.3171 0.3171 0.3104 0.2636 0.2546 0.2546 0.2086 0.1902 0.1784 0.1613
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35336398
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404956.70094374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15923514
PAW double counting = 61494.98780349 -59873.03764794
entropy T*S EENTRO = 0.00553407
eigenvalues EBANDS = -2524.59881839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91973616 eV
energy without entropy = -415.92527023 energy(sigma->0) = -415.92158085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15185
total energy-change (2. order) :-0.1752488E+00 (-0.1884818E-02)
number of electron 674.0000011 magnetization 2.4537621
augmentation part 200.1703054 magnetization 1.9286098
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.243079 electrons x Angstroem
Tr[quadrupol] -14309.943183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001729 eV
added-field ion interaction 1.282615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14617E+00 rms(broyden)= 0.14617E+00
rms(prec ) = 0.15176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
22.7772 2.5258 2.5258 2.0794 2.0794 1.4939 1.4939 1.4415 0.6962 0.6962
0.8178 0.8178 0.7041 0.7041 0.5562 0.5562 0.5648 0.4077 0.1099 0.3433
0.3433 0.3306 0.3008 0.3008 0.2668 0.2547 0.2493 0.2086 0.1902 0.1783
0.1613 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93322379
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404938.29284362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84897064
PAW double counting = 61536.84297119 -59915.27822896
entropy T*S EENTRO = 0.00283755
eigenvalues EBANDS = -2539.06365281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09498500 eV
energy without entropy = -416.09782255 energy(sigma->0) = -416.09593085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15660
total energy-change (2. order) :-0.2162938E+00 (-0.2500137E-02)
number of electron 674.0000011 magnetization 1.6313880
augmentation part 200.1849448 magnetization 1.3795714
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.238741 electrons x Angstroem
Tr[quadrupol] -14309.709394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001667 eV
added-field ion interaction 0.547410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82956E-01 rms(broyden)= 0.82953E-01
rms(prec ) = 0.86731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
23.4349 2.6495 2.6495 2.0433 2.0433 1.6077 1.6077 1.3786 0.8723 0.8723
0.6996 0.6996 0.7029 0.7029 0.6113 0.6113 0.5524 0.4964 0.1099 0.3462
0.3462 0.3501 0.3078 0.3078 0.2835 0.2618 0.2545 0.2478 0.2086 0.1902
0.1784 0.1613 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19807984
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404931.11591192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61240143
PAW double counting = 61589.07999280 -59967.88509975
entropy T*S EENTRO = -0.00043502
eigenvalues EBANDS = -2545.11204338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31127878 eV
energy without entropy = -416.31084376 energy(sigma->0) = -416.31113378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) :-0.1494163E+00 (-0.1588001E-02)
number of electron 674.0000011 magnetization 1.0489595
augmentation part 200.2003006 magnetization 0.9380865
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.260148 electrons x Angstroem
Tr[quadrupol] -14309.937667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001980 eV
added-field ion interaction 9.910744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74174E-01 rms(broyden)= 0.74170E-01
rms(prec ) = 0.81167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
23.6830 2.6898 2.6898 2.0346 2.0346 1.7223 1.7223 1.2964 0.8862 0.8862
0.7017 0.7017 0.7074 0.7074 0.6760 0.6760 0.5371 0.4777 0.4777 0.1099
0.3426 0.3426 0.3294 0.3092 0.3092 0.2632 0.2632 0.2567 0.2086 0.2426
0.1902 0.1784 0.1613 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56110130
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404922.85772265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46565065
PAW double counting = 61614.61689690 -59993.52939736
entropy T*S EENTRO = -0.00137556
eigenvalues EBANDS = -2562.62758559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46069508 eV
energy without entropy = -416.45931952 energy(sigma->0) = -416.46023656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13884
total energy-change (2. order) :-0.9171068E-01 (-0.1096109E-02)
number of electron 674.0000011 magnetization 0.3545397
augmentation part 200.2100499 magnetization 0.3427222
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.264967 electrons x Angstroem
Tr[quadrupol] -14309.804483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002054 eV
added-field ion interaction 14.047141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78290E-01 rms(broyden)= 0.78289E-01
rms(prec ) = 0.82678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
24.0942 2.5970 2.5970 2.4920 2.0321 2.0321 1.7027 1.2816 1.2816 0.8604
0.8604 0.7006 0.7006 0.7039 0.7039 0.6031 0.6031 0.5721 0.5721 0.1099
0.3632 0.3429 0.3429 0.3321 0.2989 0.2989 0.2617 0.2617 0.2534 0.2086
0.2379 0.1902 0.1784 0.1613 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.69742463
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404912.07817742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35672610
PAW double counting = 61624.47297350 -60003.39372383
entropy T*S EENTRO = -0.00128600
eigenvalues EBANDS = -2577.51807995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55240576 eV
energy without entropy = -416.55111976 energy(sigma->0) = -416.55197709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14581
total energy-change (2. order) :-0.1070250E+00 (-0.2105263E-02)
number of electron 674.0000011 magnetization 0.1776967
augmentation part 200.2122744 magnetization 0.2777869
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.235068 electrons x Angstroem
Tr[quadrupol] -14309.361621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001617 eV
added-field ion interaction 13.163442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97929E-01 rms(broyden)= 0.97928E-01
rms(prec ) = 0.10374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
24.1949 2.8749 2.7787 2.7787 2.0349 2.0349 1.3909 1.3909 1.4122 0.8645
0.8645 0.7002 0.7002 0.7019 0.7019 0.6296 0.6296 0.5414 0.5414 0.1099
0.3902 0.3413 0.3413 0.3361 0.3016 0.3016 0.2809 0.2637 0.2548 0.2548
0.2086 0.2350 0.1902 0.1784 0.1613 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.81416345
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404900.38017535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27380808
PAW double counting = 61622.11240911 -60000.85494801
entropy T*S EENTRO = -0.00131353
eigenvalues EBANDS = -2588.53511179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65943080 eV
energy without entropy = -416.65811728 energy(sigma->0) = -416.65899296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12602
total energy-change (2. order) :-0.1352669E-01 (-0.5914160E-03)
number of electron 674.0000011 magnetization 0.1159472
augmentation part 200.2047452 magnetization 0.2358188
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.224555 electrons x Angstroem
Tr[quadrupol] -14309.193926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001475 eV
added-field ion interaction 12.574702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92481E-01 rms(broyden)= 0.92480E-01
rms(prec ) = 0.94630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
24.2975 3.1346 2.8443 2.8443 2.0373 2.0373 1.4770 1.4770 1.3578 0.8686
0.8686 0.7007 0.7007 0.7026 0.7026 0.6861 0.6861 0.5391 0.5108 0.5108
0.1099 0.3577 0.3423 0.3423 0.3376 0.2999 0.2999 0.2632 0.2602 0.2547
0.2395 0.2086 0.1784 0.1613 0.1666 0.1902 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.22556484
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404896.62566926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29123755
PAW double counting = 61611.31764812 -59989.86046360
entropy T*S EENTRO = -0.00055105
eigenvalues EBANDS = -2591.93246131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67295749 eV
energy without entropy = -416.67240644 energy(sigma->0) = -416.67277381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.4759916E-01 (-0.3738040E-03)
number of electron 674.0000011 magnetization -0.0498801
augmentation part 200.1990862 magnetization 0.0663258
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.221989 electrons x Angstroem
Tr[quadrupol] -14308.996949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction 11.768672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90149E-01 rms(broyden)= 0.90148E-01
rms(prec ) = 0.93701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
24.5480 4.1026 2.5772 2.5772 2.0381 2.0381 1.6438 1.6438 1.4028 0.7013
0.7013 0.8887 0.8887 0.7040 0.7040 0.7618 0.7618 0.5718 0.5371 0.5371
0.1099 0.3874 0.3531 0.3420 0.3420 0.3065 0.3065 0.2885 0.2615 0.2573
0.2573 0.2086 0.2375 0.1902 0.1784 0.1613 0.1666 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.41956830
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404891.77147144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24931814
PAW double counting = 61597.54108706 -59975.91320756
entropy T*S EENTRO = -0.00026218
eigenvalues EBANDS = -2596.15732620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72055665 eV
energy without entropy = -416.72029447 energy(sigma->0) = -416.72046925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13222
total energy-change (2. order) :-0.7096766E-01 (-0.1048709E-02)
number of electron 674.0000011 magnetization -0.1521105
augmentation part 200.1985325 magnetization -0.0316424
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.222470 electrons x Angstroem
Tr[quadrupol] -14308.582171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001448 eV
added-field ion interaction 11.130412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75493E-01 rms(broyden)= 0.75493E-01
rms(prec ) = 0.86125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
24.6910 5.2643 2.3704 2.3704 2.0341 2.0341 1.9512 1.5134 1.5134 0.7011
0.7011 0.8713 0.8713 0.8387 0.8387 0.7023 0.7023 0.6095 0.5474 0.5474
0.4751 0.1099 0.3795 0.3445 0.3445 0.3264 0.3066 0.3066 0.2824 0.2596
0.2596 0.2535 0.2086 0.2362 0.1902 0.1784 0.1613 0.1666 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78130221
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404878.79239599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11532926
PAW double counting = 61585.00840705 -59963.30855595
entropy T*S EENTRO = -0.00022756
eigenvalues EBANDS = -2608.50712056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79152431 eV
energy without entropy = -416.79129675 energy(sigma->0) = -416.79144846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13067
total energy-change (2. order) :-0.7703833E-01 (-0.8172626E-03)
number of electron 674.0000011 magnetization 0.0377137
augmentation part 200.2034540 magnetization 0.1512688
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.213374 electrons x Angstroem
Tr[quadrupol] -14308.168437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction 10.038693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33730E-01 rms(broyden)= 0.33727E-01
rms(prec ) = 0.34425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
24.5949 6.5544 2.5198 2.5198 2.0294 2.0294 2.1609 1.4084 1.4084 0.9394
0.9394 0.7009 0.7009 0.8390 0.8390 0.7026 0.7026 0.6777 0.5690 0.5690
0.5223 0.4241 0.1099 0.3437 0.3437 0.3508 0.3136 0.3136 0.2896 0.2704
0.2086 0.2560 0.2560 0.2485 0.2343 0.1902 0.1784 0.1613 0.1666 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68969913
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404865.81520199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94776167
PAW double counting = 61587.22436519 -59965.62443340
entropy T*S EENTRO = -0.00063619
eigenvalues EBANDS = -2620.20185428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86856264 eV
energy without entropy = -416.86792645 energy(sigma->0) = -416.86835058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12467
total energy-change (2. order) :-0.8367425E-01 (-0.6191272E-03)
number of electron 674.0000011 magnetization 0.1105515
augmentation part 200.2027972 magnetization 0.1598215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.200719 electrons x Angstroem
Tr[quadrupol] -14307.872064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction 8.844446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24062E-01 rms(broyden)= 0.24060E-01
rms(prec ) = 0.29183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
24.5755 7.4809 2.5599 2.5599 2.0295 2.0295 2.1032 1.4847 1.4847 0.9647
0.9647 0.7008 0.7008 0.8660 0.8660 0.7035 0.7035 0.5986 0.5986 0.5991
0.5374 0.5374 0.4440 0.1099 0.3615 0.3449 0.3449 0.3113 0.3113 0.2981
0.2086 0.2658 0.2563 0.2563 0.2450 0.2340 0.1902 0.1784 0.1613 0.1666
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49560460
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404857.38751418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82175451
PAW double counting = 61581.78128047 -59960.15775236
entropy T*S EENTRO = -0.00107820
eigenvalues EBANDS = -2627.41626896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95223689 eV
energy without entropy = -416.95115870 energy(sigma->0) = -416.95187749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.6664954E-01 (-0.1264497E-03)
number of electron 674.0000011 magnetization 0.0184422
augmentation part 200.1987241 magnetization 0.0387619
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.193447 electrons x Angstroem
Tr[quadrupol] -14307.784305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction 7.946834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17537E-01 rms(broyden)= 0.17537E-01
rms(prec ) = 0.18782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
24.7276 9.0309 2.5455 2.5455 2.0299 2.0299 2.0936 1.6551 1.6551 1.1999
1.0383 1.0383 0.7008 0.7008 0.7031 0.7031 0.7158 0.6584 0.6584 0.5699
0.5699 0.5621 0.5156 0.1099 0.3722 0.3443 0.3443 0.3329 0.3105 0.3105
0.2930 0.2086 0.2643 0.2591 0.2546 0.2436 0.2327 0.1902 0.1784 0.1613
0.1666 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59807675
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404856.07591769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76409645
PAW double counting = 61575.67617575 -59953.98733332
entropy T*S EENTRO = -0.00087647
eigenvalues EBANDS = -2627.90484513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01888643 eV
energy without entropy = -417.01800996 energy(sigma->0) = -417.01859427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.8666582E-01 (-0.9636640E-04)
number of electron 674.0000011 magnetization -0.0609917
augmentation part 200.1968549 magnetization -0.0356127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.180348 electrons x Angstroem
Tr[quadrupol] -14307.745394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 6.870639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14822E-01 rms(broyden)= 0.14822E-01
rms(prec ) = 0.17012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
24.8713 10.1541 2.4995 2.4995 2.0297 2.0297 1.7737 1.7737 1.7655 1.5629
1.0641 1.0641 0.7008 0.7008 0.7027 0.7027 0.6799 0.6799 0.6593 0.6538
0.6538 0.5676 0.5676 0.4166 0.1099 0.3590 0.3454 0.3454 0.3137 0.3137
0.3026 0.2914 0.2642 0.2583 0.2549 0.2086 0.2429 0.2329 0.1902 0.1784
0.1613 0.1666 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.52202476
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404856.64793948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69724807
PAW double counting = 61577.84288070 -59956.17330547
entropy T*S EENTRO = -0.00095244
eigenvalues EBANDS = -2626.25724562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10555225 eV
energy without entropy = -417.10459981 energy(sigma->0) = -417.10523477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.2642483E-01 (-0.4568566E-04)
number of electron 674.0000011 magnetization -0.0455768
augmentation part 200.1965085 magnetization -0.0124655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.170319 electrons x Angstroem
Tr[quadrupol] -14307.733033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction 5.980390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12542E-01 rms(broyden)= 0.12541E-01
rms(prec ) = 0.16285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
24.8645 10.8629 2.4340 2.4340 2.0297 2.0297 2.2045 2.2045 1.4926 1.4926
1.0563 1.0563 0.7008 0.7008 0.7836 0.7836 0.7021 0.7021 0.6992 0.6992
0.6158 0.5518 0.5518 0.4296 0.1099 0.3690 0.3602 0.3453 0.3453 0.3108
0.3108 0.3002 0.2821 0.2629 0.2588 0.2551 0.2086 0.2430 0.2326 0.1902
0.1784 0.1613 0.1666 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63187897
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404857.60698132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68358796
PAW double counting = 61581.72988253 -59960.09770793
entropy T*S EENTRO = -0.00088480
eigenvalues EBANDS = -2624.38348970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13197708 eV
energy without entropy = -417.13109228 energy(sigma->0) = -417.13168215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.6767014E-02 (-0.2248783E-04)
number of electron 674.0000011 magnetization -0.0128518
augmentation part 200.1962869 magnetization 0.0087765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.163786 electrons x Angstroem
Tr[quadrupol] -14307.730289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction 5.262315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73033E-02 rms(broyden)= 0.73029E-02
rms(prec ) = 0.90911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
24.7572 11.2852 2.0345 2.0345 2.5000 2.5000 1.8014 1.8014 1.1012 0.8487
0.8487 0.9156 0.9156 0.7046 0.7046 0.6596 0.5572 0.5572 0.5179 0.5179
0.1030 0.4013 0.4013 0.1612 0.1661 0.1666 0.1786 0.1900 0.3366 0.3366
0.3296 0.3089 0.2086 0.2947 0.2326 0.2711 0.2648 0.2561 0.2561 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91386839
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404858.58521085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68793524
PAW double counting = 61583.28472364 -59961.66660682
entropy T*S EENTRO = -0.00083062
eigenvalues EBANDS = -2622.68436031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13874410 eV
energy without entropy = -417.13791348 energy(sigma->0) = -417.13846722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9252
total energy-change (2. order) :-0.1628009E-02 (-0.7427121E-05)
number of electron 674.0000011 magnetization 0.0171538
augmentation part 200.1972571 magnetization 0.0279507
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.161531 electrons x Angstroem
Tr[quadrupol] -14307.739899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000763 eV
added-field ion interaction 5.189878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43162E-02 rms(broyden)= 0.43158E-02
rms(prec ) = 0.50067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
24.7366 11.5175 2.6260 2.6260 2.0299 2.0299 1.8664 1.8664 1.1268 0.8420
0.8420 0.9588 0.9588 0.7054 0.7054 0.6675 0.5725 0.5725 0.5967 0.5040
0.0968 0.4106 0.4106 0.3588 0.3588 0.1612 0.1661 0.1666 0.1786 0.1900
0.2086 0.3217 0.3217 0.3059 0.2960 0.2325 0.2426 0.2651 0.2572 0.2572
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84145208
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404858.97177801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68737304
PAW double counting = 61585.30023356 -59963.70731195
entropy T*S EENTRO = -0.00085376
eigenvalues EBANDS = -2622.20122429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14037211 eV
energy without entropy = -417.13951834 energy(sigma->0) = -417.14008752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9052
total energy-change (2. order) :-0.9858599E-03 (-0.6399378E-05)
number of electron 674.0000011 magnetization 0.0254759
augmentation part 200.1978494 magnetization 0.0263678
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.156561 electrons x Angstroem
Tr[quadrupol] -14307.742896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction 4.563079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28077E-02 rms(broyden)= 0.28074E-02
rms(prec ) = 0.34630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
24.7225 11.6810 2.7254 2.7254 2.0294 2.0294 1.9537 1.9537 1.2524 0.8436
0.8436 0.9627 0.9627 0.7380 0.7380 0.7139 0.7139 0.5588 0.5588 0.5470
0.5470 0.1041 0.4025 0.4025 0.1612 0.1661 0.1666 0.1787 0.1900 0.3495
0.3397 0.3321 0.2086 0.3089 0.3007 0.2948 0.2326 0.2653 0.2566 0.2566
0.2487 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21469917
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404860.01857175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69236253
PAW double counting = 61585.90727257 -59964.32669845
entropy T*S EENTRO = -0.00086785
eigenvalues EBANDS = -2620.52129140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14135797 eV
energy without entropy = -417.14049012 energy(sigma->0) = -417.14106868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7819
total energy-change (2. order) :-0.1066257E-02 (-0.3274886E-05)
number of electron 674.0000011 magnetization 0.0250308
augmentation part 200.1976997 magnetization 0.0220843
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.152411 electrons x Angstroem
Tr[quadrupol] -14307.744587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction 3.987370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24763E-02 rms(broyden)= 0.24760E-02
rms(prec ) = 0.28739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
24.7124 11.7782 3.1572 2.0325 2.0325 2.5017 1.9899 1.9899 1.4443 1.0366
1.0366 0.8296 0.8296 0.7283 0.7283 0.7727 0.7727 0.5471 0.5471 0.5560
0.5560 0.1046 0.4181 0.4181 0.3947 0.1612 0.1661 0.1666 0.1787 0.1900
0.3397 0.3397 0.3310 0.2085 0.3092 0.2947 0.2947 0.2326 0.2645 0.2568
0.2568 0.2467 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63902766
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404861.05960269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69681011
PAW double counting = 61585.29063846 -59963.71338366
entropy T*S EENTRO = -0.00086834
eigenvalues EBANDS = -2618.90678298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14242422 eV
energy without entropy = -417.14155588 energy(sigma->0) = -417.14213477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7150
total energy-change (2. order) :-0.8290257E-03 (-0.1951762E-05)
number of electron 674.0000011 magnetization 0.0151715
augmentation part 200.1972901 magnetization 0.0112062
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.149326 electrons x Angstroem
Tr[quadrupol] -14307.739403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 3.461126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18996E-02 rms(broyden)= 0.18993E-02
rms(prec ) = 0.22268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
24.7065 11.8714 3.5116 2.0361 2.0361 2.4356 2.0043 2.0043 1.8214 1.1002
1.1002 0.8311 0.8311 0.8350 0.8350 0.7247 0.7247 0.6519 0.5492 0.5492
0.5447 0.5447 0.1045 0.4054 0.4054 0.3497 0.3497 0.1612 0.1661 0.1666
0.1787 0.1900 0.3276 0.2085 0.3105 0.3105 0.2924 0.2857 0.2326 0.2644
0.2568 0.2568 0.2464 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11281187
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404861.85416434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69985743
PAW double counting = 61584.38507891 -59962.80739664
entropy T*S EENTRO = -0.00088678
eigenvalues EBANDS = -2617.59029092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14325325 eV
energy without entropy = -417.14236647 energy(sigma->0) = -417.14295765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6814
total energy-change (2. order) :-0.7134790E-03 (-0.1277051E-05)
number of electron 674.0000011 magnetization 0.0095504
augmentation part 200.1969411 magnetization 0.0072112
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.146920 electrons x Angstroem
Tr[quadrupol] -14307.706442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction 2.528648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18928E-02 rms(broyden)= 0.18925E-02
rms(prec ) = 0.24033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
21.5111 11.5100 3.5827 2.5108 1.8621 1.8621 1.8359 1.6571 1.0594 1.0594
0.9875 0.8943 0.8943 0.7922 0.7922 0.6443 0.6443 0.5841 0.4844 0.4844
0.0910 0.3534 0.3534 0.3672 0.3507 0.1613 0.1655 0.1664 0.1796 0.1899
0.3076 0.2942 0.2942 0.2312 0.2778 0.2654 0.2654 0.2536 0.2452 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18035376
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404862.42231784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70155893
PAW double counting = 61583.72201586 -59962.14338145
entropy T*S EENTRO = -0.00088453
eigenvalues EBANDS = -2616.09304868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14396673 eV
energy without entropy = -417.14308219 energy(sigma->0) = -417.14367188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6505
total energy-change (2. order) :-0.3330983E-03 (-0.6186177E-06)
number of electron 674.0000011 magnetization 0.0039023
augmentation part 200.1968738 magnetization 0.0029810
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.145983 electrons x Angstroem
Tr[quadrupol] -14307.668515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000623 eV
added-field ion interaction 1.641400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16369E-02 rms(broyden)= 0.16366E-02
rms(prec ) = 0.21382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
21.4824 11.5671 3.9405 2.5389 1.8737 1.8737 1.9164 1.6801 1.0549 1.0549
1.0437 0.9454 0.9454 0.7912 0.7912 0.7351 0.6071 0.6071 0.5724 0.4772
0.1032 0.3840 0.3595 0.3595 0.3429 0.3429 0.1613 0.1655 0.1664 0.1796
0.1899 0.3017 0.2952 0.2952 0.2312 0.2761 0.2662 0.2662 0.2537 0.2420
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29311435
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404862.74378839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70244188
PAW double counting = 61583.34810843 -59961.76719047
entropy T*S EENTRO = -0.00088787
eigenvalues EBANDS = -2614.88783499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14429983 eV
energy without entropy = -417.14341196 energy(sigma->0) = -417.14400387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5917
total energy-change (2. order) :-0.3389310E-03 (-0.5009190E-06)
number of electron 674.0000011 magnetization 0.0045473
augmentation part 200.1968578 magnetization 0.0046205
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.145650 electrons x Angstroem
Tr[quadrupol] -14307.606510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction 0.333961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84834E-03 rms(broyden)= 0.84768E-03
rms(prec ) = 0.92931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
21.5433 11.5681 4.2509 2.5440 1.8852 1.8852 1.8432 1.8432 1.0554 1.0554
0.9785 0.9435 0.9435 0.9003 0.8044 0.8044 0.6003 0.5963 0.5963 0.4765
0.1026 0.4109 0.3701 0.3701 0.3451 0.3451 0.1613 0.1655 0.1663 0.1796
0.1899 0.3085 0.3085 0.2278 0.2906 0.2779 0.2721 0.2721 0.2648 0.2479
0.2449 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98567829
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404862.99381109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70300054
PAW double counting = 61583.13879963 -59961.55801859
entropy T*S EENTRO = -0.00088295
eigenvalues EBANDS = -2613.33114181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14463876 eV
energy without entropy = -417.14375580 energy(sigma->0) = -417.14434444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5092
total energy-change (2. order) :-0.1336545E-03 (-0.2896281E-06)
number of electron 674.0000011 magnetization 0.0033268
augmentation part 200.1966802 magnetization 0.0029508
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.143093 electrons x Angstroem
Tr[quadrupol] -14307.889498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction 5.878269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17200E-02 rms(broyden)= 0.17197E-02
rms(prec ) = 0.24017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
21.5813 11.5783 4.4065 2.5731 1.8804 1.8804 2.1280 1.6940 1.0583 1.0583
1.2387 1.0558 0.9480 0.9480 0.7816 0.7816 0.6423 0.6423 0.5969 0.5969
0.0806 0.4772 0.3820 0.3580 0.3580 0.1613 0.1663 0.1652 0.1796 0.1899
0.3421 0.3421 0.2201 0.3031 0.3031 0.2963 0.2755 0.2648 0.2648 0.2591
0.2412 0.2412 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53000740
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.21418600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70392323
PAW double counting = 61583.17947777 -59961.59980465
entropy T*S EENTRO = -0.00088553
eigenvalues EBANDS = -2618.65504185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14477241 eV
energy without entropy = -417.14388688 energy(sigma->0) = -417.14447723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4714
total energy-change (2. order) :-0.1840912E-03 (-0.2092379E-06)
number of electron 674.0000011 magnetization 0.0025895
augmentation part 200.1966568 magnetization 0.0025092
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.141438 electrons x Angstroem
Tr[quadrupol] -14308.018880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 8.342270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16602E-02 rms(broyden)= 0.16599E-02
rms(prec ) = 0.23927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
21.5800 11.5861 4.6541 2.6438 1.8835 1.8835 2.2464 1.5853 1.5853 1.0557
1.0557 1.0130 1.0130 1.0007 0.7753 0.7753 0.6490 0.6353 0.6353 0.6032
0.4820 0.0859 0.4520 0.3803 0.3542 0.3542 0.3442 0.3421 0.1613 0.1664
0.1652 0.1899 0.1797 0.2191 0.3001 0.2921 0.2921 0.2652 0.2652 0.2755
0.2590 0.2411 0.2411 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.99402216
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.34003493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70413809
PAW double counting = 61583.10587114 -59961.52596370
entropy T*S EENTRO = -0.00088601
eigenvalues EBANDS = -2620.99384048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14495650 eV
energy without entropy = -417.14407049 energy(sigma->0) = -417.14466116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4709
total energy-change (2. order) :-0.1325188E-03 (-0.1962234E-06)
number of electron 674.0000011 magnetization -0.0009574
augmentation part 200.1966659 magnetization -0.0009872
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.141352 electrons x Angstroem
Tr[quadrupol] -14308.064698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 9.180716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40106E-03 rms(broyden)= 0.39961E-03
rms(prec ) = 0.43519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
12.4664 6.4847 4.2635 2.3430 2.2025 1.3631 1.3631 1.6856 1.1329 1.1329
1.1460 1.1460 0.8041 0.8041 0.6883 0.6883 0.6676 0.6288 0.5839 0.0420
0.4447 0.4447 0.3822 0.3635 0.3390 0.3390 0.1613 0.1650 0.1662 0.1786
0.1932 0.3053 0.2995 0.2623 0.2623 0.2772 0.2772 0.2353 0.2452 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.83246953
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.46800632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70452908
PAW double counting = 61583.12790010 -59961.54838837
entropy T*S EENTRO = -0.00087780
eigenvalues EBANDS = -2621.70445246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14508902 eV
energy without entropy = -417.14421122 energy(sigma->0) = -417.14479642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5623
total energy-change (2. order) :-0.1002632E-03 (-0.2342570E-06)
number of electron 674.0000011 magnetization -0.0007686
augmentation part 200.1967077 magnetization -0.0000704
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.142086 electrons x Angstroem
Tr[quadrupol] -14308.066462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction 9.228412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13896E-02 rms(broyden)= 0.13892E-02
rms(prec ) = 0.20123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
12.4674 6.5587 4.2645 2.3705 2.1903 1.3880 1.3880 1.7140 1.1328 1.1328
1.1605 1.1605 0.7971 0.7971 0.7516 0.7516 0.7090 0.6318 0.0228 0.5629
0.4539 0.4232 0.3853 0.3853 0.3562 0.3562 0.1613 0.1650 0.1663 0.1785
0.1898 0.3170 0.3042 0.2931 0.2849 0.2729 0.2610 0.2610 0.2351 0.2411
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88015902
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.54214874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70470635
PAW double counting = 61583.16545208 -59961.58647211
entropy T*S EENTRO = -0.00087143
eigenvalues EBANDS = -2621.67775168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14518928 eV
energy without entropy = -417.14431786 energy(sigma->0) = -417.14489881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.2307698E-04 (-0.2024167E-07)
number of electron 674.0000011 magnetization -0.0009753
augmentation part 200.1966818 magnetization -0.0003360
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.142033 electrons x Angstroem
Tr[quadrupol] -14308.066283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 9.224947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98730E-03 rms(broyden)= 0.98680E-03
rms(prec ) = 0.14307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
12.4883 6.9243 4.2735 2.3951 2.2233 1.4453 1.4453 1.7138 1.0977 1.0977
1.1680 1.1680 0.8175 0.8175 0.8999 0.7250 0.7250 0.6303 0.0281 0.5840
0.5037 0.4100 0.4100 0.3857 0.3730 0.3730 0.1613 0.1649 0.1662 0.1786
0.3368 0.1883 0.3056 0.3056 0.2943 0.2769 0.2769 0.2623 0.2623 0.2348
0.2414 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.87669467
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.57351836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70488886
PAW double counting = 61583.23570179 -59961.65721346
entropy T*S EENTRO = -0.00087468
eigenvalues EBANDS = -2621.64262841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14521236 eV
energy without entropy = -417.14433768 energy(sigma->0) = -417.14492080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2719
total energy-change (2. order) :-0.3507511E-04 (-0.1867837E-07)
number of electron 674.0000011 magnetization -0.0013230
augmentation part 200.1966678 magnetization -0.0006273
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.142180 electrons x Angstroem
Tr[quadrupol] -14308.044162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction 8.810276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78864E-03 rms(broyden)= 0.78801E-03
rms(prec ) = 0.11419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
12.5362 7.4784 4.2922 2.3977 2.3977 1.4973 1.4973 1.6713 1.0033 1.0033
1.1788 1.1160 1.1160 0.9013 0.9013 0.7652 0.6959 0.6959 0.6365 0.0290
0.5725 0.4974 0.4441 0.4441 0.3900 0.3810 0.1614 0.1647 0.1662 0.1784
0.1853 0.3467 0.3355 0.3070 0.2994 0.2773 0.2773 0.2660 0.2561 0.2561
0.2454 0.2373 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46202279
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.60827868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70507286
PAW double counting = 61583.28150395 -59961.70340411
entropy T*S EENTRO = -0.00087404
eigenvalues EBANDS = -2621.19302744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14524744 eV
energy without entropy = -417.14437340 energy(sigma->0) = -417.14495609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.4046933E-04 (-0.2580743E-07)
number of electron 674.0000011 magnetization -0.0009340
augmentation part 200.1966724 magnetization -0.0001834
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.142206 electrons x Angstroem
Tr[quadrupol] -14308.042777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction 8.811904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29444E-03 rms(broyden)= 0.29271E-03
rms(prec ) = 0.38361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
12.5883 7.7965 4.7017 2.5915 2.5915 1.5035 1.5035 1.5988 1.5576 1.1114
1.1114 0.8732 0.8732 0.9684 0.9684 0.9629 0.7130 0.7130 0.6473 0.0236
0.5605 0.5605 0.4692 0.4692 0.3942 0.3743 0.3562 0.3462 0.3462 0.1614
0.1647 0.1662 0.1784 0.1840 0.3084 0.2993 0.2781 0.2781 0.2617 0.2617
0.2331 0.2359 0.2489 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46365057
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.62821655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70511850
PAW double counting = 61583.29750735 -59961.71969710
entropy T*S EENTRO = -0.00087743
eigenvalues EBANDS = -2621.17451047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14528791 eV
energy without entropy = -417.14441047 energy(sigma->0) = -417.14499543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.5415796E-04 (-0.4355207E-07)
number of electron 674.0000011 magnetization 0.0025087
augmentation part 200.1967142 magnetization 0.0030704
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.142627 electrons x Angstroem
Tr[quadrupol] -14308.019891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction 8.412428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45766E-03 rms(broyden)= 0.45657E-03
rms(prec ) = 0.63918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
12.1048 5.9905 3.2832 2.8855 2.0734 1.5458 1.2596 1.2596 1.2037 0.8928
0.8928 0.9965 0.9422 0.8233 0.7546 0.6455 0.6455 0.6232 0.0212 0.5422
0.4585 0.3879 0.3879 0.3817 0.1613 0.1814 0.1814 0.1647 0.1664 0.3547
0.3280 0.3107 0.3016 0.2919 0.2746 0.2615 0.2348 0.2393 0.2472 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.06417052
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.65285946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70508302
PAW double counting = 61583.29015792 -59961.71247856
entropy T*S EENTRO = -0.00087549
eigenvalues EBANDS = -2620.75027723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14534206 eV
energy without entropy = -417.14446657 energy(sigma->0) = -417.14505023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.2082357E-04 (-0.2835517E-07)
number of electron 674.0000011 magnetization 0.0020526
augmentation part 200.1966872 magnetization 0.0017317
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.142928 electrons x Angstroem
Tr[quadrupol] -14307.996907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 8.003736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45194E-03 rms(broyden)= 0.45085E-03
rms(prec ) = 0.64795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
12.1136 6.0061 3.3415 2.9355 2.0748 1.5865 1.4248 1.4248 1.2215 0.8379
0.8379 0.9720 0.9720 0.8742 0.7741 0.6894 0.6412 0.6412 0.0222 0.5600
0.4547 0.4547 0.3901 0.3901 0.1805 0.1805 0.1613 0.1647 0.1664 0.3572
0.3539 0.3285 0.3016 0.2944 0.2790 0.2747 0.2615 0.2330 0.2350 0.2449
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65547646
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.65556969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70501062
PAW double counting = 61583.27510187 -59961.69715138
entropy T*S EENTRO = -0.00087693
eigenvalues EBANDS = -2620.33909107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14536289 eV
energy without entropy = -417.14448596 energy(sigma->0) = -417.14507058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2705
total energy-change (2. order) :-0.1755395E-04 (-0.1757483E-07)
number of electron 674.0000011 magnetization 0.0008706
augmentation part 200.1966856 magnetization 0.0006282
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.143124 electrons x Angstroem
Tr[quadrupol] -14307.973841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction 7.587678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20239E-03 rms(broyden)= 0.19992E-03
rms(prec ) = 0.27590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
12.1796 5.9049 3.2459 3.2459 2.1566 2.0122 1.5372 1.5372 1.2081 0.8693
0.8693 0.9683 0.9683 0.8941 0.7729 0.7729 0.0211 0.6423 0.6423 0.5947
0.5563 0.4607 0.3972 0.3972 0.3742 0.3742 0.3551 0.1613 0.1648 0.1664
0.1798 0.1798 0.3285 0.3016 0.2926 0.2271 0.2349 0.2744 0.2688 0.2609
0.2429 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23941597
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.65946739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70497672
PAW double counting = 61583.27328515 -59961.69538186
entropy T*S EENTRO = -0.00087745
eigenvalues EBANDS = -2619.91906880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14538044 eV
energy without entropy = -417.14450299 energy(sigma->0) = -417.14508796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2738
total energy-change (2. order) :-0.2089407E-04 (-0.1840398E-07)
number of electron 674.0000011 magnetization 0.0001803
augmentation part 200.1966840 magnetization 0.0001762
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.143361 electrons x Angstroem
Tr[quadrupol] -14307.950797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction 7.172523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76649E-04 rms(broyden)= 0.69880E-04
rms(prec ) = 0.76834E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
12.1766 5.8543 3.5055 3.5055 2.3855 2.0521 1.6096 1.4494 1.1654 0.8890
0.8890 0.9693 0.9693 0.9764 0.8645 0.7245 0.7084 0.0196 0.6443 0.6339
0.5568 0.4598 0.4311 0.3972 0.3972 0.3844 0.1614 0.1789 0.1798 0.1649
0.1662 0.3549 0.2069 0.3283 0.3006 0.3006 0.2349 0.2427 0.2456 0.2750
0.2644 0.2605 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82425911
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.66531894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70493236
PAW double counting = 61583.26292098 -59961.68501646
entropy T*S EENTRO = -0.00087912
eigenvalues EBANDS = -2619.49803649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14540134 eV
energy without entropy = -417.14452221 energy(sigma->0) = -417.14510829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2572
total energy-change (2. order) :-0.1318123E-04 (-0.1573897E-07)
number of electron 674.0000011 magnetization 0.0001750
augmentation part 200.1966795 magnetization 0.0003049
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.143580 electrons x Angstroem
Tr[quadrupol] -14307.928281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 6.755084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89666E-04 rms(broyden)= 0.83971E-04
rms(prec ) = 0.10716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
12.1781 5.8955 4.2677 3.3895 2.3352 2.0525 1.6697 1.3247 1.2063 1.2063
0.8418 0.8418 0.9654 0.9654 0.8949 0.7009 0.7009 0.6512 0.6512 0.0189
0.5927 0.5730 0.4544 0.4442 0.3925 0.3925 0.3693 0.3542 0.1615 0.1791
0.1751 0.1648 0.1664 0.1973 0.3283 0.3097 0.2970 0.2925 0.2745 0.2351
0.2620 0.2579 0.2420 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40681884
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.67572570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70492714
PAW double counting = 61583.26357302 -59961.68566313
entropy T*S EENTRO = -0.00087816
eigenvalues EBANDS = -2619.07020375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14541452 eV
energy without entropy = -417.14453636 energy(sigma->0) = -417.14512180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2540
total energy-change (2. order) :-0.7272407E-05 (-0.1231544E-07)
number of electron 674.0000011 magnetization 0.0001750
augmentation part 200.1966795 magnetization 0.0003049
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.143753 electrons x Angstroem
Tr[quadrupol] -14307.905879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction 6.334312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.98604531
Ewald energy TEWEN = 355026.96110391
-Hartree energ DENC = -404863.68264765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70491956
PAW double counting = 61583.26984528 -59961.69189918
entropy T*S EENTRO = -0.00087831
eigenvalues EBANDS = -2618.64254402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14542179 eV
energy without entropy = -417.14454348 energy(sigma->0) = -417.14512902
--------------------------------------------------------------------------------------------------------
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 -73.9817 2 -73.9733 3 -73.9780 4 -73.9795 5 -73.9747
6 -73.9636 7 -73.9705 8 -73.9693 9 -73.9841 10 -73.9724
11 -73.9828 12 -73.9661 13 -73.9795 14 -73.9848 15 -73.9827
16 -73.9767 17 -74.5059 18 -74.5067 19 -74.4914 20 -74.4974
21 -74.5000 22 -74.4987 23 -74.4838 24 -74.5073 25 -74.4898
26 -74.4946 27 -74.5006 28 -74.4987 29 -74.5045 30 -74.5085
31 -74.5043 32 -74.4922 33 -74.5107 34 -74.4980 35 -74.5292
36 -74.5120 37 -74.5077 38 -74.5024 39 -74.5044 40 -74.5146
41 -74.4907 42 -74.4893 43 -74.4936 44 -74.4895 45 -74.4849
46 -74.5018 47 -74.5558 48 -74.4950 49 -73.9751 50 -74.0001
51 -74.0218 52 -74.0088 53 -74.1782 54 -73.9657 55 -73.9929
56 -74.0085 57 -74.0076 58 -73.9894 59 -74.0060 60 -73.9925
61 -74.0037 62 -74.0029 63 -73.9754 64 -74.0107 65 -40.4984
66 -39.4690 67 -39.5731 68 -40.7261 69 -76.9996 70 -76.9590
71 -77.0124 72 -75.5344 73 -94.7771
E-fermi : -0.3335 XC(G=0): -5.1235 alpha+bet : -5.3744
Fermi energy: -0.3335393237
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2467 1.00000
2 -21.3722 1.00000
3 -21.0510 1.00000
4 -20.2122 1.00000
5 -12.3873 1.00000
6 -9.9382 1.00000
7 -9.7995 1.00000
8 -9.1132 1.00000
9 -8.5792 1.00000
10 -8.1084 1.00000
11 -8.0979 1.00000
12 -8.0968 1.00000
13 -8.0911 1.00000
14 -8.0874 1.00000
15 -8.0841 1.00000
16 -7.5185 1.00000
17 -7.4091 1.00000
18 -7.2951 1.00000
19 -7.1713 1.00000
20 -7.1652 1.00000
21 -7.1611 1.00000
22 -7.0881 1.00000
23 -7.0225 1.00000
24 -7.0205 1.00000
25 -7.0189 1.00000
26 -7.0076 1.00000
27 -7.0028 1.00000
28 -6.9995 1.00000
29 -6.9956 1.00000
30 -6.9813 1.00000
31 -6.8301 1.00000
32 -6.5702 1.00000
33 -6.5613 1.00000
34 -6.5572 1.00000
35 -6.4546 1.00000
36 -6.2642 1.00000
37 -6.2631 1.00000
38 -6.2597 1.00000
39 -6.2586 1.00000
40 -6.2537 1.00000
41 -6.2518 1.00000
42 -6.2482 1.00000
43 -6.2480 1.00000
44 -6.2473 1.00000
45 -6.2462 1.00000
46 -6.2434 1.00000
47 -6.2418 1.00000
48 -6.2388 1.00000
49 -6.2354 1.00000
50 -6.1749 1.00000
51 -6.1520 1.00000
52 -6.1505 1.00000
53 -6.1161 1.00000
54 -6.0967 1.00000
55 -6.0937 1.00000
56 -6.0865 1.00000
57 -6.0852 1.00000
58 -6.0836 1.00000
59 -6.0663 1.00000
60 -5.9105 1.00000
61 -5.8982 1.00000
62 -5.8955 1.00000
63 -5.8921 1.00000
64 -5.8831 1.00000
65 -5.8332 1.00000
66 -5.7723 1.00000
67 -5.7688 1.00000
68 -5.7682 1.00000
69 -5.7653 1.00000
70 -5.7620 1.00000
71 -5.7610 1.00000
72 -5.6137 1.00000
73 -5.4310 1.00000
74 -5.4213 1.00000
75 -5.4208 1.00000
76 -5.4163 1.00000
77 -5.4159 1.00000
78 -5.4048 1.00000
79 -5.3380 1.00000
80 -5.3222 1.00000
81 -5.3054 1.00000
82 -5.2812 1.00000
83 -5.2618 1.00000
84 -5.2577 1.00000
85 -5.2552 1.00000
86 -5.2495 1.00000
87 -5.2481 1.00000
88 -5.2216 1.00000
89 -5.2190 1.00000
90 -5.2166 1.00000
91 -5.2138 1.00000
92 -5.2100 1.00000
93 -5.2028 1.00000
94 -4.9107 1.00000
95 -4.8339 1.00000
96 -4.8215 1.00000
97 -4.8059 1.00000
98 -4.8011 1.00000
99 -4.7979 1.00000
100 -4.7961 1.00000
101 -4.7575 1.00000
102 -4.7559 1.00000
103 -4.7529 1.00000
104 -4.7493 1.00000
105 -4.7467 1.00000
106 -4.7447 1.00000
107 -4.7430 1.00000
108 -4.7405 1.00000
109 -4.7394 1.00000
110 -4.7370 1.00000
111 -4.7329 1.00000
112 -4.7139 1.00000
113 -4.6280 1.00000
114 -4.6163 1.00000
115 -4.6119 1.00000
116 -4.6097 1.00000
117 -4.6093 1.00000
118 -4.6029 1.00000
119 -4.4063 1.00000
120 -4.3329 1.00000
121 -4.3303 1.00000
122 -4.3228 1.00000
123 -4.3172 1.00000
124 -4.3131 1.00000
125 -4.3107 1.00000
126 -4.3082 1.00000
127 -4.3014 1.00000
128 -4.2433 1.00000
129 -4.2398 1.00000
130 -4.2268 1.00000
131 -4.2124 1.00000
132 -4.1924 1.00000
133 -4.1718 1.00000
134 -4.1639 1.00000
135 -4.1624 1.00000
136 -4.1576 1.00000
137 -4.1565 1.00000
138 -4.0962 1.00000
139 -4.0286 1.00000
140 -4.0221 1.00000
141 -4.0197 1.00000
142 -4.0175 1.00000
143 -4.0118 1.00000
144 -4.0042 1.00000
145 -3.9988 1.00000
146 -3.9949 1.00000
147 -3.9806 1.00000
148 -3.8878 1.00000
149 -3.8850 1.00000
150 -3.8620 1.00000
151 -3.7911 1.00000
152 -3.7888 1.00000
153 -3.7866 1.00000
154 -3.7814 1.00000
155 -3.7752 1.00000
156 -3.7583 1.00000
157 -3.6974 1.00000
158 -3.6854 1.00000
159 -3.6841 1.00000
160 -3.5460 1.00000
161 -3.5360 1.00000
162 -3.5302 1.00000
163 -3.5268 1.00000
164 -3.5249 1.00000
165 -3.5239 1.00000
166 -3.4717 1.00000
167 -3.4364 1.00000
168 -3.4320 1.00000
169 -3.4311 1.00000
170 -3.4209 1.00000
171 -3.4141 1.00000
172 -3.4060 1.00000
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174 -3.3685 1.00000
175 -3.3583 1.00000
176 -3.3556 1.00000
177 -3.3458 1.00000
178 -3.3388 1.00000
179 -3.3363 1.00000
180 -3.3340 1.00000
181 -3.3310 1.00000
182 -3.3290 1.00000
183 -3.3256 1.00000
184 -3.3245 1.00000
185 -3.3234 1.00000
186 -3.3197 1.00000
187 -3.3176 1.00000
188 -3.3165 1.00000
189 -3.3132 1.00000
190 -3.3097 1.00000
191 -3.3048 1.00000
192 -3.3032 1.00000
193 -3.2990 1.00000
194 -3.2428 1.00000
195 -3.2072 1.00000
196 -3.1978 1.00000
197 -3.1956 1.00000
198 -3.1868 1.00000
199 -3.1847 1.00000
200 -3.1721 1.00000
201 -3.1485 1.00000
202 -3.1393 1.00000
203 -3.1341 1.00000
204 -3.1237 1.00000
205 -3.1085 1.00000
206 -3.0933 1.00000
207 -3.0659 1.00000
208 -3.0447 1.00000
209 -3.0352 1.00000
210 -3.0269 1.00000
211 -3.0146 1.00000
212 -3.0138 1.00000
213 -3.0042 1.00000
214 -3.0001 1.00000
215 -2.9761 1.00000
216 -2.8470 1.00000
217 -2.6351 1.00000
218 -2.6284 1.00000
219 -2.6249 1.00000
220 -2.6237 1.00000
221 -2.6150 1.00000
222 -2.6126 1.00000
223 -2.5771 1.00000
224 -2.5665 1.00000
225 -2.5616 1.00000
226 -2.5583 1.00000
227 -2.5560 1.00000
228 -2.5528 1.00000
229 -2.5378 1.00000
230 -2.5057 1.00000
231 -2.5012 1.00000
232 -2.4940 1.00000
233 -2.4378 1.00000
234 -2.4335 1.00000
235 -2.4281 1.00000
236 -2.3627 1.00000
237 -2.3584 1.00000
238 -2.3534 1.00000
239 -2.3483 1.00000
240 -2.3430 1.00000
241 -2.3357 1.00000
242 -2.2946 1.00000
243 -2.2691 1.00000
244 -2.2639 1.00000
245 -2.2623 1.00000
246 -2.2548 1.00000
247 -2.1737 1.00000
248 -1.9942 1.00000
249 -1.9772 1.00000
250 -1.9750 1.00000
251 -1.9595 1.00000
252 -1.9570 1.00000
253 -1.9545 1.00000
254 -1.9261 1.00000
255 -1.9151 1.00000
256 -1.9007 1.00000
257 -1.8920 1.00000
258 -1.8871 1.00000
259 -1.8767 1.00000
260 -1.8750 1.00000
261 -1.8734 1.00000
262 -1.8591 1.00000
263 -1.8493 1.00000
264 -1.8476 1.00000
265 -1.8435 1.00000
266 -1.8409 1.00000
267 -1.8335 1.00000
268 -1.7972 1.00000
269 -1.6859 1.00000
270 -1.6778 1.00000
271 -1.6737 1.00000
272 -1.6669 1.00000
273 -1.6583 1.00000
274 -1.6529 1.00000
275 -1.6196 1.00000
276 -1.6073 1.00000
277 -1.6065 1.00000
278 -1.5982 1.00000
279 -1.5777 1.00000
280 -1.5618 1.00000
281 -1.5595 1.00000
282 -1.5513 1.00000
283 -1.5447 1.00000
284 -1.5341 1.00000
285 -1.5238 1.00000
286 -1.5132 1.00000
287 -1.4904 1.00000
288 -1.4063 1.00000
289 -1.3992 1.00000
290 -1.3943 1.00000
291 -1.3892 1.00000
292 -1.3847 1.00000
293 -1.3803 1.00000
294 -1.3609 1.00000
295 -1.2843 1.00000
296 -1.2785 1.00000
297 -1.2724 1.00000
298 -1.1098 1.00000
299 -1.0854 1.00000
300 -1.0686 1.00000
301 -0.8837 1.00000
302 -0.8758 1.00000
303 -0.8704 1.00000
304 -0.8667 1.00000
305 -0.8648 1.00000
306 -0.8597 1.00000
307 -0.8069 1.00000
308 -0.8019 1.00000
309 -0.7186 1.00000
310 -0.6878 1.00000
311 -0.6755 1.00000
312 -0.6692 1.00000
313 -0.6646 1.00000
314 -0.6503 1.00000
315 -0.6037 1.00000
316 -0.5555 1.00000
317 -0.5472 1.00000
318 -0.5010 1.00001
319 -0.4690 1.00043
320 -0.4645 1.00067
321 -0.4621 1.00083
322 -0.3653 0.93521
323 -0.3464 0.70972
324 -0.3065 0.10867
325 -0.3029 0.07459
326 -0.3021 0.06779
327 -0.2964 0.02637
328 -0.2946 0.01548
329 -0.2931 0.00785
330 -0.2911 -0.00145
331 -0.2863 -0.01854
332 -0.2835 -0.02522
333 -0.2786 -0.03259
334 -0.2779 -0.03318
335 -0.2639 -0.03205
336 -0.2339 -0.00820
337 -0.2332 -0.00782
338 -0.2283 -0.00560
339 -0.1009 -0.00000
340 -0.0846 -0.00000
341 -0.0630 -0.00000
342 -0.0609 -0.00000
343 -0.0535 -0.00000
344 -0.0530 -0.00000
345 -0.0507 -0.00000
346 -0.0433 -0.00000
347 -0.0379 -0.00000
348 -0.0350 -0.00000
349 -0.0308 -0.00000
350 -0.0291 -0.00000
351 -0.0249 -0.00000
352 -0.0216 -0.00000
353 0.0819 -0.00000
354 0.2397 -0.00000
355 0.2436 -0.00000
356 0.2512 -0.00000
357 0.2826 -0.00000
358 0.2834 -0.00000
359 0.2840 -0.00000
360 0.3579 -0.00000
361 0.6047 -0.00000
362 0.6207 -0.00000
363 0.6724 -0.00000
364 1.7287 0.00000
365 1.7321 0.00000
366 1.7350 0.00000
367 1.7352 0.00000
368 1.7370 0.00000
369 1.7386 0.00000
370 1.9269 0.00000
371 1.9845 0.00000
372 2.0403 0.00000
373 2.0513 0.00000
374 2.0593 0.00000
375 2.0616 0.00000
376 2.0763 0.00000
377 2.0993 0.00000
378 2.1661 0.00000
379 2.2503 0.00000
380 2.2629 0.00000
381 2.2661 0.00000
382 2.2734 0.00000
383 2.2778 0.00000
384 2.3497 0.00000
385 2.4005 0.00000
386 2.4050 0.00000
387 2.4227 0.00000
388 2.7349 0.00000
389 2.7431 0.00000
390 2.7594 0.00000
391 3.2905 0.00000
392 3.3426 0.00000
393 3.3680 0.00000
394 3.3846 0.00000
395 3.4154 0.00000
396 3.4701 0.00000
397 4.0105 0.00000
398 4.1691 0.00000
399 4.3304 0.00000
400 4.3683 0.00000
401 4.3883 0.00000
402 4.4166 0.00000
403 4.6016 0.00000
404 4.7975 0.00000
405 4.9620 0.00000
406 5.1519 0.00000
407 5.1749 0.00000
408 5.2064 0.00000
409 5.2643 0.00000
410 5.2873 0.00000
411 5.2883 0.00000
412 5.3432 0.00000
413 5.6272 0.00000
414 5.6341 0.00000
415 5.6683 0.00000
416 5.6921 0.00000
417 5.7402 0.00000
418 5.7877 0.00000
419 5.8032 0.00000
420 5.8524 0.00000
421 5.9364 0.00000
422 6.1437 0.00000
423 6.1904 0.00000
424 6.2498 0.00000
425 6.2765 0.00000
426 6.3397 0.00000
427 6.3637 0.00000
428 6.3789 0.00000
429 6.4542 0.00000
430 6.5247 0.00000
431 6.7101 0.00000
432 6.7524 0.00000
433 6.8402 0.00000
434 6.8884 0.00000
435 6.8927 0.00000
436 6.9910 0.00000
437 7.0218 0.00000
438 7.0480 0.00000
439 7.0706 0.00000
440 7.0905 0.00000
441 7.1728 0.00000
442 7.2770 0.00000
443 7.3099 0.00000
444 7.3756 0.00000
445 7.4134 0.00000
446 7.4660 0.00000
447 7.4781 0.00000
448 7.5156 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2467 1.00000
2 -21.3721 1.00000
3 -21.0508 1.00000
4 -20.2122 1.00000
5 -12.3873 1.00000
6 -9.8066 1.00000
7 -9.6876 1.00000
8 -9.1142 1.00000
9 -9.0102 1.00000
10 -8.4027 1.00000
11 -8.3978 1.00000
12 -8.3393 1.00000
13 -7.7094 1.00000
14 -7.5127 1.00000
15 -7.5088 1.00000
16 -7.3882 1.00000
17 -7.3657 1.00000
18 -7.2209 1.00000
19 -7.1774 1.00000
20 -7.1745 1.00000
21 -7.1657 1.00000
22 -7.1438 1.00000
23 -6.9949 1.00000
24 -6.9926 1.00000
25 -6.9422 1.00000
26 -6.8879 1.00000
27 -6.8352 1.00000
28 -6.8265 1.00000
29 -6.7933 1.00000
30 -6.7696 1.00000
31 -6.7681 1.00000
32 -6.6706 1.00000
33 -6.6634 1.00000
34 -6.6417 1.00000
35 -6.5619 1.00000
36 -6.5549 1.00000
37 -6.5456 1.00000
38 -6.4610 1.00000
39 -6.4381 1.00000
40 -6.4363 1.00000
41 -6.4181 1.00000
42 -6.4060 1.00000
43 -6.3712 1.00000
44 -6.3012 1.00000
45 -6.2922 1.00000
46 -6.2692 1.00000
47 -6.2193 1.00000
48 -6.1902 1.00000
49 -6.1518 1.00000
50 -6.1235 1.00000
51 -6.1203 1.00000
52 -6.0966 1.00000
53 -6.0895 1.00000
54 -6.0765 1.00000
55 -6.0705 1.00000
56 -6.0492 1.00000
57 -6.0375 1.00000
58 -6.0330 1.00000
59 -6.0287 1.00000
60 -6.0205 1.00000
61 -6.0172 1.00000
62 -6.0152 1.00000
63 -5.9515 1.00000
64 -5.9382 1.00000
65 -5.9278 1.00000
66 -5.8658 1.00000
67 -5.8584 1.00000
68 -5.7965 1.00000
69 -5.7766 1.00000
70 -5.7560 1.00000
71 -5.6974 1.00000
72 -5.6841 1.00000
73 -5.6750 1.00000
74 -5.6701 1.00000
75 -5.6118 1.00000
76 -5.6065 1.00000
77 -5.5969 1.00000
78 -5.4849 1.00000
79 -5.4759 1.00000
80 -5.3720 1.00000
81 -5.3651 1.00000
82 -5.3117 1.00000
83 -5.3026 1.00000
84 -5.2651 1.00000
85 -5.2455 1.00000
86 -5.2342 1.00000
87 -5.1575 1.00000
88 -5.1514 1.00000
89 -5.1326 1.00000
90 -5.1274 1.00000
91 -5.0957 1.00000
92 -5.0830 1.00000
93 -5.0706 1.00000
94 -5.0512 1.00000
95 -5.0219 1.00000
96 -4.9711 1.00000
97 -4.9619 1.00000
98 -4.9207 1.00000
99 -4.9009 1.00000
100 -4.8746 1.00000
101 -4.8604 1.00000
102 -4.8532 1.00000
103 -4.8306 1.00000
104 -4.8201 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77318
E6 (eV) : -19.9767
E8 (eV) : -17.7965
% 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 390444.40720390175.37460************ -208.83476 -216.95263 -33.30510
Hartree400697.42005400424.13590************ -155.79868 -176.82285 18.30329
E(xc) -2991.23254 -2991.02672 -3009.31102 -0.19679 -0.17734 -0.24544
Local ************************809697.48310 353.16018 395.68566 4.90491
n-local 307.14627 302.61469 243.07892 0.68032 2.09338 1.22033
augment 3337.39375 3338.13271 3448.88059 0.25033 -1.14988 -0.21284
Kinetic 9879.59217 9859.33586 10142.13934 10.22729 -0.78263 10.16121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74973 -39.68142 -26.83653 0.02117 0.01992 -0.01549
-------------------------------------------------------------------------------------
Total -68.64395 -67.49726 -1.90065 -0.49093 1.91363 0.81086
in kB -35.56148 -34.96743 -0.98464 -0.25433 0.99137 0.42007
external pressure = -23.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.466E+01 0.103E+01 0.107E+04 0.462E+01 -.962E+00 -.107E+04 0.664E-01 -.744E-01 -.471E+00 -.154E-03 -.784E-04 0.814E-02
-.109E+01 -.657E+01 0.107E+04 0.110E+01 0.659E+01 -.107E+04 -.177E-02 -.145E-01 -.382E+00 -.213E-03 -.258E-03 0.822E-02
0.305E+00 0.993E+00 0.107E+04 -.300E+00 -.999E+00 -.107E+04 0.115E-01 -.144E-02 -.441E+00 -.190E-04 0.979E-04 0.799E-02
0.243E+01 -.697E+01 0.107E+04 -.240E+01 0.696E+01 -.107E+04 -.237E-01 0.275E-01 -.398E+00 0.259E-03 -.329E-03 0.817E-02
-.284E+01 0.387E+01 0.107E+04 0.286E+01 -.387E+01 -.107E+04 -.106E-01 -.236E-01 -.403E+00 0.716E-04 0.212E-03 0.825E-02
-.859E+00 -.383E-01 0.107E+04 0.857E+00 0.249E-01 -.107E+04 -.109E-03 0.196E-01 -.448E+00 0.242E-03 0.967E-04 0.803E-02
-.265E+01 0.555E+01 0.107E+04 0.258E+01 -.554E+01 -.107E+04 0.102E+00 -.357E-01 -.457E+00 0.368E-04 0.436E-03 0.788E-02
0.359E+00 -.297E+01 0.106E+04 -.338E+00 0.283E+01 -.106E+04 -.185E-01 0.134E+00 -.521E+00 0.703E-04 -.490E-05 0.839E-02
0.837E+01 0.195E+02 -.744E+03 -.828E+01 -.194E+02 0.743E+03 -.731E-01 -.740E-01 0.231E+00 -.209E-04 0.386E-03 0.807E-02
0.165E+02 -.550E+01 -.737E+03 -.165E+02 0.550E+01 0.737E+03 -.467E-02 -.118E-01 0.294E+00 0.178E-04 -.234E-04 0.813E-02
0.126E+02 0.118E+02 -.760E+03 -.126E+02 -.118E+02 0.760E+03 -.229E-01 -.563E-01 0.325E+00 -.302E-03 0.166E-03 0.819E-02
0.338E+01 -.316E+01 -.760E+03 -.342E+01 0.312E+01 0.759E+03 0.186E-01 0.359E-01 0.394E+00 0.106E-04 -.419E-03 0.840E-02
0.251E+01 0.148E+02 -.767E+03 -.247E+01 -.148E+02 0.766E+03 -.465E-01 -.337E-01 0.385E+00 0.270E-03 0.240E-03 0.832E-02
-.454E+01 -.663E+01 -.771E+03 0.452E+01 0.662E+01 0.770E+03 0.330E-01 0.129E-01 0.402E+00 -.109E-03 -.368E-03 0.843E-02
0.325E+01 0.644E+01 -.770E+03 -.326E+01 -.647E+01 0.770E+03 0.363E-02 0.338E-01 0.417E+00 -.383E-03 0.169E-03 0.823E-02
0.709E+01 -.792E+01 -.765E+03 -.707E+01 0.798E+01 0.764E+03 -.284E-01 -.435E-01 0.372E+00 0.385E-03 -.226E-03 0.842E-02
-.167E+02 -.757E+01 -.752E+03 0.167E+02 0.750E+01 0.751E+03 0.181E-01 0.813E-01 0.377E+00 -.291E-04 -.346E-03 0.838E-02
-.986E+01 0.158E+02 -.742E+03 0.993E+01 -.158E+02 0.742E+03 -.600E-01 -.426E-01 0.488E+00 0.294E-03 0.231E-03 0.832E-02
-.392E+01 -.752E+01 -.733E+03 0.389E+01 0.755E+01 0.733E+03 0.437E-01 -.470E-01 0.155E+00 0.255E-05 0.146E-04 0.814E-02
-.103E+02 0.762E+01 -.767E+03 0.103E+02 -.762E+01 0.767E+03 0.668E-01 -.270E-01 0.350E+00 0.324E-04 -.609E-06 0.842E-02
-.678E+01 -.180E+02 -.757E+03 0.679E+01 0.180E+02 0.757E+03 -.123E-01 0.334E-02 0.378E+00 -.325E-03 -.145E-03 0.833E-02
-.118E+01 -.122E+01 -.771E+03 0.113E+01 0.124E+01 0.770E+03 0.395E-01 -.495E-01 0.455E+00 -.259E-03 0.158E-03 0.837E-02
0.462E+01 -.249E+02 -.775E+03 -.460E+01 0.246E+02 0.775E+03 -.288E-01 0.300E+00 -.343E-01 0.477E-04 -.120E-04 0.827E-02
-.469E+01 0.679E+01 -.767E+03 0.471E+01 -.675E+01 0.767E+03 0.250E-02 -.661E-01 0.435E+00 0.377E-03 0.186E-03 0.850E-02
0.126E+02 0.625E+02 -.245E+04 -.122E+02 -.630E+02 0.245E+04 -.426E+00 0.402E+00 0.703E+00 0.267E-03 0.135E-03 0.247E-02
0.292E+02 0.632E+02 -.260E+04 -.291E+02 -.633E+02 0.260E+04 -.862E-01 0.284E-01 0.105E+01 0.511E-04 0.112E-03 0.267E-02
0.741E+02 0.578E+02 -.250E+04 -.747E+02 -.589E+02 0.250E+04 0.524E+00 0.114E+01 0.213E+01 -.208E-03 0.201E-03 0.260E-02
-.111E+02 0.742E+02 -.258E+04 0.111E+02 -.741E+02 0.258E+04 -.965E-04 -.910E-01 0.740E+00 0.452E-03 0.152E-03 0.252E-02
0.246E+02 -.910E+02 -.244E+04 -.240E+02 0.921E+02 0.244E+04 -.587E+00 -.102E+01 0.260E+01 -.154E-04 0.104E-03 0.243E-02
0.141E+02 -.267E+02 -.261E+04 -.142E+02 0.269E+02 0.261E+04 0.912E-01 -.198E+00 0.982E+00 0.218E-03 0.128E-03 0.252E-02
0.555E+02 -.261E+02 -.257E+04 -.560E+02 0.263E+02 0.257E+04 0.514E+00 -.246E+00 0.134E+01 -.247E-04 -.132E-03 0.261E-02
0.788E+01 0.717E+01 -.263E+04 -.792E+01 -.709E+01 0.263E+04 0.252E-01 -.780E-01 0.104E+01 0.204E-03 -.166E-03 0.274E-02
0.133E+02 0.166E+02 -.263E+04 -.133E+02 -.167E+02 0.263E+04 -.167E-01 0.540E-01 0.104E+01 -.416E-03 0.121E-03 0.245E-02
-.623E+01 0.142E+02 -.262E+04 0.608E+01 -.142E+02 0.262E+04 0.139E+00 -.195E-02 0.103E+01 -.233E-03 -.187E-04 0.238E-02
-.313E+02 0.209E+02 -.262E+04 0.313E+02 -.209E+02 0.261E+04 0.416E-01 -.289E-01 0.994E+00 -.859E-04 0.915E-04 0.241E-02
-.841E+02 0.264E+02 -.253E+04 0.841E+02 -.265E+02 0.253E+04 0.474E-01 0.119E+00 0.329E+00 0.173E-03 -.795E-04 0.229E-02
-.185E+02 -.328E+02 -.262E+04 0.184E+02 0.328E+02 0.262E+04 0.312E-01 0.587E-01 0.109E+01 -.162E-03 -.207E-03 0.266E-02
-.473E+02 -.830E+02 -.248E+04 0.476E+02 0.828E+02 0.248E+04 -.246E+00 0.256E+00 0.443E+00 0.581E-04 -.156E-03 0.242E-02
-.316E+01 -.623E+02 -.260E+04 0.334E+01 0.626E+02 0.260E+04 -.191E+00 -.199E+00 0.110E+01 -.255E-03 0.822E-04 0.243E-02
-.454E+02 -.309E+02 -.260E+04 0.454E+02 0.309E+02 0.260E+04 0.220E-01 0.377E-01 0.106E+01 -.155E-04 -.372E-03 0.255E-02
-.243E+02 0.309E+02 -.218E+03 0.250E+02 -.316E+02 0.210E+03 -.666E+00 0.397E+00 0.770E+01 0.793E-05 0.336E-05 -.193E-03
-.212E+02 0.707E+01 -.240E+03 0.215E+02 -.797E+01 0.237E+03 -.617E+00 0.173E+01 0.478E+01 0.508E-05 -.296E-05 -.158E-03
-.161E+02 0.442E+02 -.320E+03 0.199E+02 -.481E+02 0.323E+03 -.447E+01 0.436E+01 -.327E+01 -.103E-04 0.271E-04 -.183E-03
0.141E+02 -.904E+02 -.345E+03 -.135E+02 0.988E+02 0.349E+03 -.596E+00 -.777E+01 -.394E+01 0.964E-05 -.327E-04 -.200E-03
-.108E+03 -.255E+03 -.170E+04 0.113E+03 0.293E+03 0.171E+04 -.470E+01 -.386E+02 -.578E+01 -.687E-05 -.799E-05 -.116E-02
0.159E+03 -.150E+02 -.184E+04 -.187E+03 -.190E+01 0.181E+04 0.285E+02 0.161E+02 0.259E+02 0.126E-03 0.728E-04 -.997E-03
-.171E+03 0.249E+03 -.170E+04 0.186E+03 -.278E+03 0.173E+04 -.151E+02 0.297E+02 -.273E+02 0.222E-04 -.786E-05 -.126E-02
0.260E+03 0.844E+02 -.170E+04 -.302E+03 -.943E+02 0.171E+04 0.431E+02 0.104E+02 -.103E+02 -.460E-04 0.314E-04 -.130E-02
-.120E+03 -.569E+02 -.180E+04 0.123E+03 0.625E+02 0.182E+04 -.385E+01 -.557E+01 -.189E+02 -.219E-04 0.118E-04 -.129E-02
-----------------------------------------------------------------------------------------------
-.415E+02 -.107E+02 0.306E+02 -.256E-12 -.263E-12 0.318E-11 0.415E+02 0.107E+02 -.310E+02 0.106E-03 0.107E-03 0.332E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99240 6.36115 0.03187 -0.001800 0.002364 0.023584
9.60819 8.76206 0.02881 0.002337 0.006439 0.013149
8.22296 6.36121 0.03591 0.002082 0.007664 0.028093
6.83587 8.76202 0.03563 -0.002356 -0.000057 0.040663
12.37864 3.95973 0.03423 -0.002298 0.004104 0.021919
10.99408 1.55999 0.03252 0.007245 -0.002223 0.040009
9.60847 3.96088 0.03208 -0.001555 0.007017 0.033656
2.67699 1.56094 0.02793 0.004579 0.001084 0.004613
15.15160 8.76195 0.03877 0.004215 0.001641 0.047450
13.76399 6.36157 0.03373 -0.003063 0.007905 0.015232
12.37793 8.76187 0.03382 0.000751 0.005024 0.022374
5.45045 6.36057 0.03395 0.005331 0.004107 0.031685
8.22194 1.55993 0.03223 -0.003158 0.003531 0.033739
6.83678 3.96049 0.03795 0.004288 0.003026 0.032625
5.45000 1.55966 0.03485 -0.000600 -0.000341 0.019702
4.06397 3.95969 0.03475 0.003351 0.001768 0.015739
12.37866 7.15850 2.33130 -0.005343 0.004217 -0.050933
10.99250 4.75789 2.33303 -0.020580 -0.001789 -0.023369
9.60596 7.16128 2.33361 -0.000286 -0.001040 -0.050516
13.76727 4.75864 2.33059 -0.025076 -0.000133 -0.086962
10.99248 9.55923 2.33373 0.003090 -0.006484 -0.043608
4.06487 2.35881 2.33245 -0.005205 -0.020454 -0.073827
8.22296 9.56093 2.32603 0.003307 -0.016401 -0.028434
12.38273 2.35801 2.33482 -0.025836 -0.028184 -0.057280
8.21793 4.76130 2.33825 0.024943 -0.007967 -0.036944
6.83244 7.15635 2.33954 0.011895 0.008641 -0.031357
5.44884 4.75905 2.33862 0.016382 -0.007170 -0.087041
15.15376 7.15454 2.33816 -0.000478 0.020821 -0.047438
9.60861 2.35781 2.33095 0.006658 -0.015654 -0.028536
13.76450 9.55824 2.33400 -0.002346 0.006178 -0.030498
6.83238 2.35985 2.33623 0.029089 -0.017961 -0.045944
16.53751 9.54922 2.34356 0.002004 -0.003011 -0.008274
5.45509 3.15283 4.59228 0.017822 -0.028328 -0.080180
4.05897 5.55047 4.57976 -0.004447 -0.013884 -0.056169
2.67395 3.15067 4.58456 -0.064771 -0.031737 -0.105722
12.37351 5.54912 4.58172 -0.022427 -0.011794 -0.049435
6.83989 0.75607 4.58987 -0.001077 -0.008515 -0.023081
10.99174 7.95137 4.58747 0.005864 -0.002105 -0.021610
4.06299 0.75158 4.58553 -0.003956 -0.000005 -0.020189
13.76447 7.95833 4.58565 -0.004073 0.010287 -0.025808
9.60483 5.54693 4.59519 -0.004733 0.016471 -0.032857
8.22849 3.15216 4.59241 0.017556 -0.012367 -0.037976
6.83616 5.55261 4.59886 0.007070 -0.026737 -0.059600
10.98816 3.15322 4.59488 -0.005934 -0.024823 -0.032988
8.22195 7.95466 4.58776 -0.000596 -0.016551 -0.008927
1.28803 0.75218 4.58519 -0.008288 -0.029187 -0.006278
5.45133 7.93588 4.61975 -0.007803 0.005328 -0.008660
9.60710 0.75379 4.59013 0.021000 -0.022992 -0.013718
6.85126 3.92302 6.88342 -0.002191 -0.034343 0.028057
5.45133 1.53768 6.88093 -0.002968 -0.037524 0.050211
4.03968 3.90920 6.83647 -0.043974 -0.031993 -0.047449
8.22090 1.54514 6.90054 0.008330 -0.033487 0.011780
5.44226 6.32812 6.88182 0.001605 -0.023048 0.034270
15.14201 8.75587 6.88528 -0.011766 -0.009836 0.070708
13.73683 6.35384 6.84923 -0.016806 -0.011177 -0.003278
12.37356 8.75096 6.88007 -0.014362 0.001349 0.046678
2.67298 1.53621 6.88007 -0.032203 -0.043150 0.037647
12.36651 3.94257 6.88261 -0.018123 -0.005129 0.044314
10.98907 1.54509 6.88229 -0.004150 -0.014619 0.066145
9.60577 3.93843 6.91649 0.005959 0.004059 0.069945
9.60508 8.74124 6.87985 0.002665 0.000169 0.040822
8.22845 6.34127 6.89177 0.013802 -0.004111 -0.016051
6.84242 8.75054 6.88301 -0.003156 0.007881 0.066894
10.98703 6.34206 6.88227 -0.010537 0.013201 0.049777
8.56717 3.26901 9.49740 -0.012344 -0.268075 -0.301974
8.13963 5.36932 8.91853 -0.275300 0.827438 1.230316
5.51517 4.82735 9.50740 -0.606490 0.504191 -0.012628
4.93026 6.28014 9.47531 -0.065940 0.665848 0.636030
8.02961 5.75235 9.92145 0.146588 -1.054759 -1.842125
4.84897 5.43120 9.03089 0.650134 -0.759116 0.178971
8.50357 3.28677 10.48381 0.135331 0.088375 -0.620100
6.27766 4.29585 11.14616 1.290626 0.414471 -1.280910
7.74747 4.60989 11.02577 -1.107502 0.033657 2.351876
-----------------------------------------------------------------------------------
total drift: -0.000257 0.000058 -0.007987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9186024755 eV
energy without entropy= -454.9177241670 energy(sigma->0) = -454.91830971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.203 7.791
6 0.375 0.212 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.213 7.201 7.790
10 0.374 0.213 7.203 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 0.213 7.202 7.790
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.198 7.836
23 0.365 0.272 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.198 7.835
26 0.365 0.272 7.197 7.835
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.834
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.198 7.840
34 0.367 0.276 7.201 7.844
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 0.275 7.197 7.838
41 0.365 0.273 7.199 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 7.188 7.831
48 0.366 0.273 7.199 7.837
49 0.375 0.218 7.219 7.812
50 0.376 0.216 7.203 7.795
51 0.370 0.214 7.218 7.802
52 0.377 0.218 7.201 7.796
53 0.357 0.226 7.194 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 7.201 7.794
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.793
62 0.378 0.222 7.214 7.814
63 0.374 0.213 7.206 7.794
64 0.376 0.216 7.202 7.794
65 1.144 0.628 0.342 2.114
66 1.044 0.556 0.269 1.868
67 1.103 0.617 0.318 2.038
68 1.190 0.652 0.366 2.208
69 0.152 0.627 0.000 0.779
70 0.148 0.638 0.000 0.786
71 0.151 0.634 0.000 0.784
72 0.154 0.622 0.000 0.776
73 0.519 0.670 0.098 1.287
--------------------------------------------------
tot 29.29 21.27 462.25 512.81
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): 6216.210
User time (sec): 4944.841
System time (sec): 1271.369
Elapsed time (sec): 6221.748
Maximum memory used (kb): 217428.
Average memory used (kb): N/A
Minor page faults: 178993
Major page faults: 8
Voluntary context switches: 3777