iterations/neb0_image04_iter29_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 16:51:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 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 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 5 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 2.80
9 0.910 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 2.77
28 2.78 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 25 2.77 24 2.77 19 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 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 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 23 2.77 20 2.77 27 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 46 2.77 24 2.77 19 2.77 21 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 20 2.77 44 2.77 29 2.77 18 2.77
32 2.78 5 2.80 6 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 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 23 2.78
47 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 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 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.77 26 2.77 27 2.77 20 2.77 17 2.78 30 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.246 0.080- 42 2.77 44 2.77 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 29 2.77 32 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.77
29 2.78 14 2.80 15 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 27 2.77 43 2.77 22 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 44 2.77
39 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 33 2.77 21 2.77 40 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.77 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 2.81
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.77 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 35 2.77 24 2.77 46 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77
41 2.78 61 2.79 63 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.77 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.77 42 2.77 46 2.77 37 2.77 44 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 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 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.65 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 51 2.80
63 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 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 2.78 54 2.78 34 2.79 53 2.79
51 2.81
56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 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 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.81
62 0.412 0.660 0.237- 66 2.27 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 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 0.603 0.340 0.326- 71 1.00 66 2.23
66 0.453 0.561 0.308- 69 1.02 65 2.23 62 2.27
67 0.245 0.504 0.327- 70 1.00 68 1.56
68 0.118 0.656 0.326- 70 0.98 67 1.56 53 2.65
69 0.427 0.596 0.341- 66 1.02
70 0.156 0.565 0.311- 68 0.98 67 1.00
71 0.597 0.343 0.361- 65 1.00
72 0.343 0.449 0.382-
73 0.458 0.479 0.381-
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)
0.660181050 0.662486450 0.001155250
0.410298840 0.912549110 0.001048670
0.410377080 0.662502510 0.001291000
0.160249070 0.912532570 0.001291030
0.910259000 0.412387780 0.001230870
0.910363490 0.162439100 0.001185760
0.660339580 0.412506470 0.001168370
0.160145630 0.162536060 0.001012750
0.910308440 0.912529140 0.001397020
0.910140430 0.662539790 0.001210970
0.660135400 0.912526590 0.001218950
0.160348470 0.662433260 0.001227670
0.660309980 0.162444840 0.001172870
0.410376170 0.412459330 0.001361190
0.410312100 0.162409570 0.001250400
0.160319650 0.412377680 0.001244750
0.743678540 0.745547950 0.080215160
0.743643110 0.495513030 0.080290010
0.493467410 0.745817620 0.080290330
0.993865020 0.495593830 0.080169420
0.493658450 0.995558860 0.080300220
0.243768430 0.245607350 0.080237080
0.243778030 0.995705270 0.080057560
0.994012790 0.245509890 0.080323540
0.493304340 0.495845370 0.080453890
0.243568840 0.745336110 0.080500440
0.243631390 0.495623250 0.080438180
0.994166050 0.745176920 0.080445860
0.743856820 0.245516670 0.080217010
0.743713210 0.995483300 0.080316290
0.493405180 0.245716080 0.080380590
0.994292670 0.994560190 0.080646420
0.327837060 0.328297200 0.158024080
0.077059430 0.578033470 0.157632520
0.077004570 0.328072670 0.157736500
0.827026430 0.577894410 0.157672810
0.577524120 0.078690560 0.157958440
0.577319310 0.828105260 0.157884010
0.327274700 0.078253640 0.157818430
0.827026510 0.828832980 0.157818840
0.577399970 0.577729310 0.158130220
0.577995900 0.328265390 0.158036620
0.327410320 0.578242110 0.158262790
0.826886160 0.328318400 0.158119800
0.327319880 0.828415090 0.157899910
0.076980190 0.078257800 0.157813130
0.078342110 0.826543190 0.158976910
0.827293500 0.078442610 0.157970770
0.413651980 0.408522300 0.236972340
0.411611550 0.160015810 0.236882350
0.160723490 0.407108210 0.235368550
0.661050220 0.160811830 0.237517460
0.161267940 0.659102950 0.236952230
0.909727720 0.911892080 0.237034240
0.908101810 0.661689720 0.235795290
0.660290270 0.911360430 0.236858990
0.161041380 0.159885800 0.236846320
0.910057110 0.410576130 0.236936090
0.910704810 0.160855360 0.236949290
0.661291200 0.410175010 0.238100260
0.411112630 0.910376340 0.236849680
0.411956960 0.660468620 0.237187320
0.161419530 0.911368750 0.236965770
0.660666650 0.660535300 0.236938060
0.602608450 0.339667930 0.326296890
0.453287350 0.560909510 0.307795150
0.245057100 0.504091800 0.327208040
0.117854040 0.655506300 0.326430010
0.426689720 0.596303530 0.340870130
0.155588510 0.565300160 0.311035120
0.597477610 0.343215650 0.360582130
0.342987450 0.449130940 0.382065370
0.457963890 0.479282950 0.380839010
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)
0.66018105 0.66248645 0.00115525
0.41029884 0.91254911 0.00104867
0.41037708 0.66250251 0.00129100
0.16024907 0.91253257 0.00129103
0.91025900 0.41238778 0.00123087
0.91036349 0.16243910 0.00118576
0.66033958 0.41250647 0.00116837
0.16014563 0.16253606 0.00101275
0.91030844 0.91252914 0.00139702
0.91014043 0.66253979 0.00121097
0.66013540 0.91252659 0.00121895
0.16034847 0.66243326 0.00122767
0.66030998 0.16244484 0.00117287
0.41037617 0.41245933 0.00136119
0.41031210 0.16240957 0.00125040
0.16031965 0.41237768 0.00124475
0.74367854 0.74554795 0.08021516
0.74364311 0.49551303 0.08029001
0.49346741 0.74581762 0.08029033
0.99386502 0.49559383 0.08016942
0.49365845 0.99555886 0.08030022
0.24376843 0.24560735 0.08023708
0.24377803 0.99570527 0.08005756
0.99401279 0.24550989 0.08032354
0.49330434 0.49584537 0.08045389
0.24356884 0.74533611 0.08050044
0.24363139 0.49562325 0.08043818
0.99416605 0.74517692 0.08044586
0.74385682 0.24551667 0.08021701
0.74371321 0.99548330 0.08031629
0.49340518 0.24571608 0.08038059
0.99429267 0.99456019 0.08064642
0.32783706 0.32829720 0.15802408
0.07705943 0.57803347 0.15763252
0.07700457 0.32807267 0.15773650
0.82702643 0.57789441 0.15767281
0.57752412 0.07869056 0.15795844
0.57731931 0.82810526 0.15788401
0.32727470 0.07825364 0.15781843
0.82702651 0.82883298 0.15781884
0.57739997 0.57772931 0.15813022
0.57799590 0.32826539 0.15803662
0.32741032 0.57824211 0.15826279
0.82688616 0.32831840 0.15811980
0.32731988 0.82841509 0.15789991
0.07698019 0.07825780 0.15781313
0.07834211 0.82654319 0.15897691
0.82729350 0.07844261 0.15797077
0.41365198 0.40852230 0.23697234
0.41161155 0.16001581 0.23688235
0.16072349 0.40710821 0.23536855
0.66105022 0.16081183 0.23751746
0.16126794 0.65910295 0.23695223
0.90972772 0.91189208 0.23703424
0.90810181 0.66168972 0.23579529
0.66029027 0.91136043 0.23685899
0.16104138 0.15988580 0.23684632
0.91005711 0.41057613 0.23693609
0.91070481 0.16085536 0.23694929
0.66129120 0.41017501 0.23810026
0.41111263 0.91037634 0.23684968
0.41195696 0.66046862 0.23718732
0.16141953 0.91136875 0.23696577
0.66066665 0.66053530 0.23693806
0.60260845 0.33966793 0.32629689
0.45328735 0.56090951 0.30779515
0.24505710 0.50409180 0.32720804
0.11785404 0.65550630 0.32643001
0.42668972 0.59630353 0.34087013
0.15558851 0.56530016 0.31103512
0.59747761 0.34321565 0.36058213
0.34298745 0.44913094 0.38206537
0.45796389 0.47928295 0.38083901
position of ions in cartesian coordinates (Angst):
10.99182025 6.36088763 0.03356280
9.60761108 8.76187330 0.03046639
8.22235796 6.36104183 0.03750666
6.83524292 8.76171450 0.03750754
12.37799995 3.95955619 0.03575974
10.99358068 1.55966490 0.03444919
9.60782660 3.96069580 0.03394397
2.67652873 1.56059586 0.02942283
15.15105618 8.76168156 0.04058680
13.76339027 6.36139977 0.03518160
12.37739889 8.76165708 0.03541344
5.44993220 6.36037692 0.03566678
8.22129455 1.55972001 0.03407470
6.83624627 3.96024318 0.03954585
5.44939786 1.55938136 0.03632714
4.06344234 3.95945922 0.03616299
12.37799565 7.15840562 2.33044392
10.99154703 4.75768629 2.33261849
9.60542510 7.16099487 2.33262779
13.76617992 4.75846209 2.32911506
10.99197095 9.55889442 2.33291512
4.06414770 2.35820786 2.33108075
8.22238365 9.56030018 2.32586526
12.38149068 2.35727209 2.33359262
8.21790875 4.76087726 2.33737960
6.83215573 7.15637163 2.33873199
5.44857873 4.75874457 2.33692319
15.15306852 7.15484317 2.33714631
9.60807436 2.35733719 2.33049767
13.76388389 9.55816893 2.33338199
6.83244781 2.35925183 2.33525006
16.53691577 9.54930566 2.34297306
5.45459505 3.15215745 4.59098076
4.05864912 5.55000928 4.57960500
2.67239596 3.15000161 4.58262587
12.37268643 5.54867409 4.58077552
6.83916853 0.75555026 4.58907376
10.99123995 7.95108262 4.58691139
4.06225651 0.75135516 4.58500614
13.76375247 7.95806985 4.58501805
9.60418793 5.54708888 4.59406439
8.22790444 3.15185202 4.59134508
6.83542067 5.55201255 4.59791587
10.98761940 3.15236100 4.59376166
8.22123911 7.95405747 4.58737333
1.28728969 0.75139510 4.58485216
5.45047101 7.93608435 4.61866278
9.60696186 0.75316956 4.58943198
6.85074012 3.92244165 6.88461818
5.45053504 1.53639759 6.88200376
4.03870863 3.90886421 6.83802422
8.22044901 1.54404061 6.90045524
5.44166487 6.32840083 6.88403394
15.14108629 8.75556481 6.88641653
13.73607598 6.35323779 6.85042204
12.37265137 8.75046015 6.88132509
2.67176824 1.53514929 6.88095700
12.36571883 3.94216157 6.88356503
10.98858548 1.54445856 6.88394853
9.60545279 3.93831020 6.91738698
9.60458885 8.74101138 6.88105462
8.22859917 6.34151336 6.89086387
6.84176811 8.75054004 6.88442731
10.98638795 6.34215359 6.88362227
8.56399069 3.26133392 9.47971186
8.13492417 5.38559296 8.94219168
5.51133041 4.84005566 9.50618297
4.94040151 6.29386746 9.48357932
8.03624389 5.72542992 9.90309964
4.85870663 5.42774994 9.03632062
8.52677219 3.29539748 10.47578080
6.29240156 4.31234697 11.09992075
7.73427983 4.60185259 11.06429203
--------------------------------------------------------------------------------------------------------
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) : 0.4227414E+04 (-0.2539284E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.126273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433497
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405596.21260916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16218447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00267324
eigenvalues EBANDS = 2472.91083087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.41390742 eV
energy without entropy = 4227.41123418 energy(sigma->0) = 4227.41301634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332676E+04 (-0.3929147E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.126273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433497
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405596.21260916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16218447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00024658
eigenvalues EBANDS = -1859.76295492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.26230503 eV
energy without entropy = -105.26255161 energy(sigma->0) = -105.26238722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3211784E+03 (-0.3006781E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.126273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433497
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405596.21260916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16218447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00557411
eigenvalues EBANDS = -2180.94663652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44065910 eV
energy without entropy = -426.44623322 energy(sigma->0) = -426.44251714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8518025E+01 (-0.8405262E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.126273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433497
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405596.21260916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16218447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01087566
eigenvalues EBANDS = -2189.46996318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95868422 eV
energy without entropy = -434.96955987 energy(sigma->0) = -434.96230944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2916231E+00 (-0.2907378E+00)
number of electron 674.0000009 magnetization 69.7872312
augmentation part 188.7017314 magnetization 54.6202015
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.126273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99467E+01 rms(broyden)= 0.99463E+01
rms(prec ) = 0.10014E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433497
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405596.21260916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16218447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075246
eigenvalues EBANDS = -2189.76146309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25030733 eV
energy without entropy = -435.26105978 energy(sigma->0) = -435.25389148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9727
total energy-change (2. order) : 0.5693225E+02 (-0.1144364E+02)
number of electron 674.0000010 magnetization 66.4619389
augmentation part 198.5100605 magnetization 48.0677037
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.114899 electrons x Angstroem
Tr[quadrupol] -14302.587993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -0.079348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67767E+01 rms(broyden)= 0.67765E+01
rms(prec ) = 0.69671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57260305
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404857.90629774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.28892146
PAW double counting = 52077.37986535 -50368.56260442
entropy T*S EENTRO = 0.00118410
eigenvalues EBANDS = -2789.12630175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31806062 eV
energy without entropy = -378.31924472 energy(sigma->0) = -378.31845532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9939
total energy-change (2. order) :-0.1206268E+03 (-0.1603903E+02)
number of electron 674.0000010 magnetization 63.3685229
augmentation part 194.4843783 magnetization 52.6396140
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.972907 electrons x Angstroem
Tr[quadrupol] -14325.579428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027692 eV
added-field ion interaction -19.647718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90269E+01 rms(broyden)= 0.90267E+01
rms(prec ) = 0.10110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
1.4101 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.97692799
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405666.05470660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.25900967
PAW double counting = 57210.04341274 -55547.25415301
entropy T*S EENTRO = 0.00014011
eigenvalues EBANDS = -2021.95001843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.94481819 eV
energy without entropy = -498.94495830 energy(sigma->0) = -498.94486489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.1016657E+03 (-0.6205001E+01)
number of electron 674.0000010 magnetization 61.8874775
augmentation part 201.0832256 magnetization 46.7627729
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.841099 electrons x Angstroem
Tr[quadrupol] -14314.967507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020697 eV
added-field ion interaction 16.985879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45265E+01 rms(broyden)= 0.45263E+01
rms(prec ) = 0.56264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
1.7874 0.5656 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.61752024
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405092.20187128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.18092199
PAW double counting = 60400.54364979 -58772.54443046
entropy T*S EENTRO = 0.00152868
eigenvalues EBANDS = -2500.91099128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27910300 eV
energy without entropy = -397.28063167 energy(sigma->0) = -397.27961256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.1185959E+03 (-0.4813107E+01)
number of electron 674.0000010 magnetization 59.5100057
augmentation part 197.4010551 magnetization 47.1068014
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.210789 electrons x Angstroem
Tr[quadrupol] -14307.068027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.301600 eV
added-field ion interaction -45.681788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88775E+01 rms(broyden)= 0.88772E+01
rms(prec ) = 0.12390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
2.1971 0.7459 0.3047 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.66894897
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404969.18069063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16976002
PAW double counting = 61168.08829304 -59545.17810583
entropy T*S EENTRO = 0.00075877
eigenvalues EBANDS = -2673.47851178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.87497813 eV
energy without entropy = -515.87573690 energy(sigma->0) = -515.87523105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) : 0.1251431E+03 (-0.4366060E+01)
number of electron 674.0000010 magnetization 57.9321090
augmentation part 201.4697011 magnetization 40.8497572
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.931524 electrons x Angstroem
Tr[quadrupol] -14315.206585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025386 eV
added-field ion interaction 4.915354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40311E+01 rms(broyden)= 0.40308E+01
rms(prec ) = 0.44148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
2.2923 0.7513 0.3859 0.2547 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54230608
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405114.00408160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01637632
PAW double counting = 62323.14602423 -60710.84822313
entropy T*S EENTRO = 0.00097479
eigenvalues EBANDS = -2447.61983063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.73188461 eV
energy without entropy = -390.73285940 energy(sigma->0) = -390.73220954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9783
total energy-change (2. order) : 0.1778949E+02 (-0.8136692E+00)
number of electron 674.0000010 magnetization 56.9921934
augmentation part 201.5012720 magnetization 40.2731278
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.254208 electrons x Angstroem
Tr[quadrupol] -14314.528150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001891 eV
added-field ion interaction 0.582911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18039E+01 rms(broyden)= 0.18038E+01
rms(prec ) = 0.19018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
1.9753 0.8115 0.8115 0.3664 0.2920 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23335768
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405119.79176748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65384016
PAW double counting = 62664.41851984 -61053.56729998
entropy T*S EENTRO = -0.01273786
eigenvalues EBANDS = -2417.91087803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.94239635 eV
energy without entropy = -372.92965849 energy(sigma->0) = -372.93815039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.4852025E+01 (-0.5012833E+00)
number of electron 674.0000010 magnetization 56.0630835
augmentation part 200.9922227 magnetization 39.4892723
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.034394 electrons x Angstroem
Tr[quadrupol] -14313.566794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.023752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12396E+01 rms(broyden)= 0.12395E+01
rms(prec ) = 0.13193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.9326 0.8549 0.8549 0.5109 0.3069 0.3069 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67605559
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405119.81758740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20004459
PAW double counting = 61951.48822994 -60331.38132760
entropy T*S EENTRO = -0.00379400
eigenvalues EBANDS = -2427.99061191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.79442147 eV
energy without entropy = -377.79062747 energy(sigma->0) = -377.79315681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.2822538E+01 (-0.1489157E+00)
number of electron 674.0000010 magnetization 53.8150151
augmentation part 200.8241987 magnetization 37.5054949
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.039745 electrons x Angstroem
Tr[quadrupol] -14313.742905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 0.264619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11751E+01 rms(broyden)= 0.11751E+01
rms(prec ) = 0.12429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
1.9661 0.9652 0.9652 0.7185 0.1073 0.3279 0.3279 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91691010
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405136.48999588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.08046112
PAW double counting = 61910.72665613 -60289.45110536
entropy T*S EENTRO = -0.00092046
eigenvalues EBANDS = -2413.43353473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61695976 eV
energy without entropy = -380.61603931 energy(sigma->0) = -380.61665294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) :-0.3235150E+01 (-0.8955781E-01)
number of electron 674.0000010 magnetization 51.3686015
augmentation part 200.5921827 magnetization 35.3571876
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.007528 electrons x Angstroem
Tr[quadrupol] -14314.918004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.039722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10032E+01 rms(broyden)= 0.10032E+01
rms(prec ) = 0.10433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.0914 1.0720 1.0720 0.9126 0.5214 0.1073 0.3486 0.2897 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61261363
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405179.98059830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.78530687
PAW double counting = 61976.60112658 -60354.79959393
entropy T*S EENTRO = -0.00746404
eigenvalues EBANDS = -2371.09807016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85211004 eV
energy without entropy = -383.84464599 energy(sigma->0) = -383.84962202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.3249055E+01 (-0.6632855E-01)
number of electron 674.0000010 magnetization 48.9502237
augmentation part 200.4219983 magnetization 33.1445775
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.040130 electrons x Angstroem
Tr[quadrupol] -14315.960125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 0.211754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87702E+00 rms(broyden)= 0.87700E+00
rms(prec ) = 0.94151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.1481 1.1194 1.1194 0.9897 0.5660 0.1073 0.3684 0.3055 0.3055 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86404490
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405219.05664986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.51452939
PAW double counting = 62039.85175742 -60418.20443839
entropy T*S EENTRO = -0.00513891
eigenvalues EBANDS = -2333.09983925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.10116538 eV
energy without entropy = -387.09602647 energy(sigma->0) = -387.09945241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.3023370E+01 (-0.6356962E-01)
number of electron 674.0000010 magnetization 44.6713380
augmentation part 200.3067455 magnetization 29.2571303
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.045990 electrons x Angstroem
Tr[quadrupol] -14316.693777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 0.379889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67604E+00 rms(broyden)= 0.67602E+00
rms(prec ) = 0.71437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
1.9329 1.9329 1.1007 0.8239 0.8239 0.6634 0.1073 0.3438 0.2969 0.2789
0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03216478
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405244.91476615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52860601
PAW double counting = 62032.30037454 -60410.69617990
entropy T*S EENTRO = -0.00785599
eigenvalues EBANDS = -2308.40144794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12453533 eV
energy without entropy = -390.11667934 energy(sigma->0) = -390.12191666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12065
total energy-change (2. order) :-0.5806665E+01 (-0.2046104E+00)
number of electron 674.0000010 magnetization 40.2604580
augmentation part 200.1633876 magnetization 26.1481801
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.026506 electrons x Angstroem
Tr[quadrupol] -14317.452273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.018305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71709E+00 rms(broyden)= 0.71707E+00
rms(prec ) = 0.76537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
2.4483 2.4483 0.9984 0.8746 0.8746 0.6882 0.1073 0.3537 0.3200 0.3200
0.2574 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67062176
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405269.60131332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.18435028
PAW double counting = 61872.72465355 -60249.95735894
entropy T*S EENTRO = -0.01113107
eigenvalues EBANDS = -2286.97559205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.93120045 eV
energy without entropy = -395.92006939 energy(sigma->0) = -395.92749010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.4549334E+01 (-0.1994399E+00)
number of electron 674.0000010 magnetization 37.4798808
augmentation part 200.1137256 magnetization 24.9275728
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.099019 electrons x Angstroem
Tr[quadrupol] -14317.642641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -2.885994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68338E+00 rms(broyden)= 0.68337E+00
rms(prec ) = 0.77193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
2.5969 2.5969 0.9024 0.9024 0.8366 0.8366 0.1073 0.3933 0.3933 0.3002
0.3002 0.2577 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76605725
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405278.27793064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.60009420
PAW double counting = 61681.75173925 -60057.38572189
entropy T*S EENTRO = -0.01634877
eigenvalues EBANDS = -2278.95299273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.48053402 eV
energy without entropy = -400.46418525 energy(sigma->0) = -400.47508443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.2839435E+01 (-0.8553885E-01)
number of electron 674.0000010 magnetization 34.5642994
augmentation part 200.1135493 magnetization 23.2661022
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.101088 electrons x Angstroem
Tr[quadrupol] -14317.631367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -4.454351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64695E+00 rms(broyden)= 0.64694E+00
rms(prec ) = 0.70622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
2.8300 2.5984 0.9742 0.9742 0.7746 0.7746 0.4750 0.4750 0.1073 0.3057
0.3057 0.2989 0.2120 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19768791
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405273.03825148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63314574
PAW double counting = 61608.23493327 -59983.26102344
entropy T*S EENTRO = -0.02136078
eigenvalues EBANDS = -2284.09966973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.31996918 eV
energy without entropy = -403.29860840 energy(sigma->0) = -403.31284892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.2419811E+01 (-0.7398939E-01)
number of electron 674.0000010 magnetization 29.8159365
augmentation part 200.0828191 magnetization 19.6677778
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.086865 electrons x Angstroem
Tr[quadrupol] -14317.692795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -3.827606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57652E+00 rms(broyden)= 0.57652E+00
rms(prec ) = 0.61805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
3.9347 2.2943 1.1936 1.1936 0.7536 0.7536 0.7228 0.6820 0.1073 0.3525
0.3136 0.3136 0.2569 0.2131 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82451124
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405266.65738767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.82451671
PAW double counting = 61577.45415130 -59952.40733711
entropy T*S EENTRO = -0.01296732
eigenvalues EBANDS = -2291.79983703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.73978057 eV
energy without entropy = -405.72681325 energy(sigma->0) = -405.73545813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12427
total energy-change (2. order) :-0.3209400E+01 (-0.1308306E+00)
number of electron 674.0000010 magnetization 23.6609555
augmentation part 200.0458918 magnetization 15.0366322
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.084854 electrons x Angstroem
Tr[quadrupol] -14317.733010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -3.992158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49870E+00 rms(broyden)= 0.49869E+00
rms(prec ) = 0.55665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
6.7385 2.1259 1.4210 1.4210 0.8423 0.8423 0.8347 0.5332 0.5332 0.1073
0.3333 0.3333 0.2896 0.2590 0.2117 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.65996947
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405255.36150740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12625782
PAW double counting = 61593.87128902 -59969.63982261
entropy T*S EENTRO = -0.01553024
eigenvalues EBANDS = -2302.62440586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94918049 eV
energy without entropy = -408.93365025 energy(sigma->0) = -408.94400374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12908
total energy-change (2. order) :-0.3139542E+01 (-0.1647988E+00)
number of electron 674.0000010 magnetization 21.2159482
augmentation part 200.0488668 magnetization 15.4989412
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.048290 electrons x Angstroem
Tr[quadrupol] -14317.663878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -1.983775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58002E+00 rms(broyden)= 0.58000E+00
rms(prec ) = 0.62481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
7.4791 2.1354 1.4970 1.4970 0.8695 0.8695 0.8036 0.5543 0.5543 0.1073
0.3379 0.3379 0.2820 0.2639 0.2106 0.2021 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66849445
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405230.98320560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35382285
PAW double counting = 61598.23694753 -59974.95212931
entropy T*S EENTRO = -0.02980715
eigenvalues EBANDS = -2328.41741469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08872261 eV
energy without entropy = -412.05891546 energy(sigma->0) = -412.07878689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.1308441E+01 (-0.2095582E-01)
number of electron 674.0000010 magnetization 21.2934924
augmentation part 200.0515980 magnetization 16.7936823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.028368 electrons x Angstroem
Tr[quadrupol] -14317.397279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.080737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57049E+00 rms(broyden)= 0.57048E+00
rms(prec ) = 0.60866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
7.3705 2.1236 1.4802 1.4802 0.8604 0.8604 0.8089 0.5598 0.5598 0.1073
0.3390 0.3390 0.2806 0.2678 0.2127 0.2265 0.1900 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57157727
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405214.03473297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02297415
PAW double counting = 61577.08412720 -59953.98248754
entropy T*S EENTRO = -0.02435369
eigenvalues EBANDS = -2346.06883712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39716337 eV
energy without entropy = -413.37280968 energy(sigma->0) = -413.38904547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.1887093E+00 (-0.2049560E-02)
number of electron 674.0000010 magnetization 21.7754006
augmentation part 200.0557336 magnetization 17.2374567
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.028843 electrons x Angstroem
Tr[quadrupol] -14317.398385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.098819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56902E+00 rms(broyden)= 0.56902E+00
rms(prec ) = 0.60709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
7.3605 2.1316 1.4771 1.4771 0.8592 0.8592 0.8099 0.5596 0.5596 0.3326
0.3396 0.3396 0.1073 0.2784 0.2696 0.2132 0.2225 0.1886 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55349406
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405214.59657940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83636375
PAW double counting = 61577.90091036 -59954.80125828
entropy T*S EENTRO = -0.02480037
eigenvalues EBANDS = -2345.48857213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58587268 eV
energy without entropy = -413.56107231 energy(sigma->0) = -413.57760589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.1005078E+00 (-0.9077210E-03)
number of electron 674.0000010 magnetization 21.2079187
augmentation part 200.0486371 magnetization 16.4267227
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.025402 electrons x Angstroem
Tr[quadrupol] -14317.454232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.967727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55889E+00 rms(broyden)= 0.55889E+00
rms(prec ) = 0.58986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9689
7.4867 2.1201 1.4704 1.4704 0.8552 0.8552 0.8233 0.4962 0.4962 0.5642
0.5642 0.1073 0.3410 0.3410 0.2766 0.2766 0.2375 0.2126 0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68459184
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405217.43977779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93822447
PAW double counting = 61572.55775149 -59949.35117555
entropy T*S EENTRO = -0.02722030
eigenvalues EBANDS = -2342.88232833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48536484 eV
energy without entropy = -413.45814454 energy(sigma->0) = -413.47629141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.4193815E-01 (-0.6598456E-03)
number of electron 674.0000010 magnetization 21.4426628
augmentation part 200.0562086 magnetization 16.9220011
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.027172 electrons x Angstroem
Tr[quadrupol] -14317.443578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.035151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55804E+00 rms(broyden)= 0.55804E+00
rms(prec ) = 0.58701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
7.3276 2.1183 1.4775 1.4775 0.9171 0.8575 0.8575 0.8125 0.5680 0.5680
0.3939 0.3939 0.1073 0.3413 0.3413 0.2795 0.2795 0.2466 0.2123 0.1946
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61716498
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405216.11338677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89714124
PAW double counting = 61577.46184178 -59954.28855752
entropy T*S EENTRO = -0.02525726
eigenvalues EBANDS = -2344.11081876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52730299 eV
energy without entropy = -413.50204573 energy(sigma->0) = -413.51888390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.1322103E-01 (-0.1412943E-03)
number of electron 674.0000010 magnetization 24.5412962
augmentation part 200.0562057 magnetization 19.9016031
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.026977 electrons x Angstroem
Tr[quadrupol] -14317.453460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.027717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55826E+00 rms(broyden)= 0.55826E+00
rms(prec ) = 0.58772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
7.0392 2.7650 2.0684 1.4887 1.4887 0.8542 0.8542 0.8411 0.6697 0.6697
0.5900 0.5900 0.1073 0.3466 0.3466 0.2889 0.2889 0.2571 0.2571 0.2120
0.1904 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62459982
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405216.75157152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91270155
PAW double counting = 61577.21702204 -59954.04319067
entropy T*S EENTRO = -0.02623040
eigenvalues EBANDS = -2343.48198212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51408196 eV
energy without entropy = -413.48785157 energy(sigma->0) = -413.50533850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15786
total energy-change (2. order) : 0.1809615E+00 (-0.7297151E-02)
number of electron 674.0000010 magnetization 28.3773373
augmentation part 200.0546415 magnetization 21.9252197
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.023951 electrons x Angstroem
Tr[quadrupol] -14317.532836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.912463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51595E+00 rms(broyden)= 0.51594E+00
rms(prec ) = 0.53895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0940
7.0065 4.9289 1.9904 1.5157 1.5157 0.8420 0.8420 0.8125 0.8125 0.8683
0.6020 0.6020 0.1073 0.3599 0.3599 0.3145 0.3145 0.2819 0.2581 0.2320
0.2119 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73985769
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405222.16370277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22248355
PAW double counting = 61582.73385287 -59959.55650570
entropy T*S EENTRO = -0.02891059
eigenvalues EBANDS = -2338.31476484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33312046 eV
energy without entropy = -413.30420987 energy(sigma->0) = -413.32348360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16581
total energy-change (2. order) : 0.2836171E+00 (-0.1122376E-01)
number of electron 674.0000010 magnetization 33.5727088
augmentation part 200.0577348 magnetization 25.0949058
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015234 electrons x Angstroem
Tr[quadrupol] -14317.493883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.580346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50101E+00 rms(broyden)= 0.50100E+00
rms(prec ) = 0.51389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
7.8589 7.1226 1.8706 1.6067 1.6067 0.9722 0.9722 0.7990 0.7990 0.8163
0.5968 0.5968 0.5265 0.1073 0.3745 0.3222 0.3222 0.2845 0.2660 0.2521
0.2120 0.1927 0.1927 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07198502
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405221.76882180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77872883
PAW double counting = 61591.62545795 -59968.52259238
entropy T*S EENTRO = -0.01118439
eigenvalues EBANDS = -2339.25764587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04950333 eV
energy without entropy = -413.03831894 energy(sigma->0) = -413.04577520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16826
total energy-change (2. order) : 0.9427565E+00 (-0.1425483E-01)
number of electron 674.0000010 magnetization 30.7412820
augmentation part 200.0634349 magnetization 20.7994604
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004675 electrons x Angstroem
Tr[quadrupol] -14317.233410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.178089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67725E+00 rms(broyden)= 0.67724E+00
rms(prec ) = 0.68385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
7.3762 6.8903 1.9209 1.5736 1.5736 0.9493 0.9493 0.7891 0.7891 0.8224
0.6189 0.6189 0.5258 0.1073 0.3689 0.3216 0.3216 0.2871 0.2643 0.2527
0.2120 0.1924 0.1924 0.1802 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47424824
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405212.83690256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09941522
PAW double counting = 61616.36183984 -59993.62242976
entropy T*S EENTRO = -0.00401266
eigenvalues EBANDS = -2348.61347449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10674685 eV
energy without entropy = -412.10273419 energy(sigma->0) = -412.10540929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13818
total energy-change (2. order) :-0.1000729E+01 (-0.2770902E-02)
number of electron 674.0000010 magnetization 19.2289030
augmentation part 200.0632292 magnetization 9.8960677
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.002863 electrons x Angstroem
Tr[quadrupol] -14317.284898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.109067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56626E+00 rms(broyden)= 0.56626E+00
rms(prec ) = 0.57219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
9.8858 2.3456 2.3456 2.0482 1.5810 1.5810 0.9204 0.9204 0.8239 0.8239
0.6936 0.6936 0.5938 0.5938 0.1073 0.3856 0.3405 0.3405 0.2958 0.2958
0.2573 0.2514 0.2119 0.1912 0.1912 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54327004
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405212.98398722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92823563
PAW double counting = 61600.13938444 -59977.21292644
entropy T*S EENTRO = -0.01011305
eigenvalues EBANDS = -2348.54590851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10747579 eV
energy without entropy = -413.09736274 energy(sigma->0) = -413.10410478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17742
total energy-change (2. order) :-0.9266610E+00 (-0.4686746E-01)
number of electron 674.0000010 magnetization 11.7178870
augmentation part 200.0406367 magnetization 7.2805020
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.035078 electrons x Angstroem
Tr[quadrupol] -14316.712033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.336371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55964E+00 rms(broyden)= 0.55960E+00
rms(prec ) = 0.56403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
13.9054 2.7928 2.7928 2.0111 1.6856 1.6856 1.0141 1.0141 0.8338 0.8338
0.6229 0.6229 0.6015 0.6015 0.5410 0.1073 0.3503 0.3503 0.3049 0.3049
0.2875 0.2582 0.2498 0.2120 0.1915 0.1915 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98867314
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405181.88636903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39448056
PAW double counting = 61537.18861637 -59914.11038356
entropy T*S EENTRO = -0.02710307
eigenvalues EBANDS = -2380.61662056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03413683 eV
energy without entropy = -414.00703375 energy(sigma->0) = -414.02510247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17191
total energy-change (2. order) :-0.7512293E+00 (-0.2323049E-01)
number of electron 674.0000010 magnetization 6.4095045
augmentation part 200.0600946 magnetization 4.7148923
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.072782 electrons x Angstroem
Tr[quadrupol] -14315.846887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.121283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48026E+00
rms(prec ) = 0.48589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
16.0232 2.8328 2.8328 2.0108 1.6813 1.6813 1.0491 1.0491 0.8226 0.8226
0.5999 0.5999 0.6058 0.6058 0.5510 0.1073 0.3602 0.3602 0.3127 0.3127
0.2798 0.2643 0.2452 0.2452 0.2120 0.1912 0.1912 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77346579
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405146.03751836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28415188
PAW double counting = 61528.83982372 -59906.45216568
entropy T*S EENTRO = 0.01360427
eigenvalues EBANDS = -2416.24129710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78536614 eV
energy without entropy = -414.79897042 energy(sigma->0) = -414.78990090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15833
total energy-change (2. order) :-0.9134619E+00 (-0.8956082E-02)
number of electron 674.0000010 magnetization 5.9116252
augmentation part 200.1088976 magnetization 4.8782397
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.093600 electrons x Angstroem
Tr[quadrupol] -14315.273959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 2.448781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26110E+00 rms(broyden)= 0.26109E+00
rms(prec ) = 0.27227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
16.0902 2.8424 2.8424 2.0069 1.6701 1.6701 1.0492 1.0492 0.8207 0.8207
0.5974 0.5974 0.6023 0.6023 0.5472 0.1073 0.3583 0.3583 0.3099 0.3099
0.2812 0.2608 0.2485 0.2120 0.1920 0.1920 0.1795 0.1884 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10086279
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405121.50268609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16940853
PAW double counting = 61517.11553817 -59895.09479743
entropy T*S EENTRO = 0.01121159
eigenvalues EBANDS = -2440.53293496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69882807 eV
energy without entropy = -415.71003967 energy(sigma->0) = -415.70256527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.8701344E-01 (-0.3910755E-03)
number of electron 674.0000010 magnetization 5.9306695
augmentation part 200.1159391 magnetization 4.9951730
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.093875 electrons x Angstroem
Tr[quadrupol] -14315.144906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 2.175876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22778E+00 rms(broyden)= 0.22778E+00
rms(prec ) = 0.23741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
16.1553 2.9065 2.9065 1.9688 1.6632 1.6632 1.0513 1.0513 0.8055 0.8055
0.6185 0.6185 0.5133 0.5133 0.5919 0.5919 0.5499 0.1073 0.3523 0.3523
0.3082 0.3082 0.2876 0.2583 0.2496 0.2120 0.2208 0.1913 0.1913 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82795570
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405117.46582573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06537282
PAW double counting = 61521.11758266 -59899.12555662
entropy T*S EENTRO = 0.00897723
eigenvalues EBANDS = -2444.24891688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78584151 eV
energy without entropy = -415.79481874 energy(sigma->0) = -415.78883392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.6096219E-01 (-0.4861608E-03)
number of electron 674.0000010 magnetization 4.3407071
augmentation part 200.1200455 magnetization 3.4352146
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.092609 electrons x Angstroem
Tr[quadrupol] -14314.989443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 2.146538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21707E+00 rms(broyden)= 0.21707E+00
rms(prec ) = 0.22853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
18.3632 2.9602 2.9602 2.0169 2.0169 1.4784 1.3819 1.3819 0.8588 0.8588
0.7674 0.7674 0.6077 0.6077 0.6313 0.5759 0.5759 0.1073 0.3594 0.3594
0.3245 0.3136 0.2892 0.2784 0.2559 0.2514 0.2120 0.1914 0.1914 0.1806
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79862510
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405112.45739976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99344696
PAW double counting = 61534.94524358 -59913.01771993
entropy T*S EENTRO = 0.00879541
eigenvalues EBANDS = -2449.15236439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84680370 eV
energy without entropy = -415.85559911 energy(sigma->0) = -415.84973550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14945
total energy-change (2. order) :-0.3048898E+00 (-0.3425298E-02)
number of electron 674.0000010 magnetization 2.2251429
augmentation part 200.1622025 magnetization 1.6925085
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.117135 electrons x Angstroem
Tr[quadrupol] -14313.920373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 1.666552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.17887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
20.7469 2.8226 2.8226 2.2665 2.2665 1.3918 1.3918 1.4125 0.9094 0.9094
0.7423 0.7423 0.6100 0.6100 0.6585 0.5993 0.5993 0.4771 0.1073 0.3604
0.3338 0.3338 0.2984 0.2984 0.2638 0.2559 0.2500 0.2120 0.1914 0.1914
0.1805 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31848857
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405075.64824157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45486676
PAW double counting = 61591.42210451 -59970.12859486
entropy T*S EENTRO = 0.00322885
eigenvalues EBANDS = -2484.60811509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15169351 eV
energy without entropy = -416.15492236 energy(sigma->0) = -416.15276979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14336
total energy-change (2. order) :-0.9807978E-01 (-0.2514999E-02)
number of electron 674.0000010 magnetization 1.1202618
augmentation part 200.2045825 magnetization 1.0267767
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.138345 electrons x Angstroem
Tr[quadrupol] -14313.158104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000560 eV
added-field ion interaction 0.730002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13068E+00 rms(broyden)= 0.13068E+00
rms(prec ) = 0.14511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
21.9104 2.7595 2.7595 2.3826 2.3826 1.5067 1.3521 1.3521 0.9917 0.9917
0.7717 0.7717 0.6128 0.6128 0.6609 0.6397 0.6397 0.4951 0.1073 0.3822
0.3490 0.3490 0.3020 0.3020 0.2883 0.2613 0.2512 0.2488 0.2120 0.1914
0.1914 0.1805 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38177965
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405048.72802124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16021634
PAW double counting = 61604.43716500 -59983.48926282
entropy T*S EENTRO = -0.00028034
eigenvalues EBANDS = -2510.04593921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24977329 eV
energy without entropy = -416.24949295 energy(sigma->0) = -416.24967984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12617
total energy-change (2. order) :-0.1367638E+00 (-0.9789401E-03)
number of electron 674.0000010 magnetization 0.8668881
augmentation part 200.2207248 magnetization 0.9957861
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.146635 electrons x Angstroem
Tr[quadrupol] -14312.680615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction 0.336242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11957E+00 rms(broyden)= 0.11957E+00
rms(prec ) = 0.12924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
22.2285 2.7476 2.7476 2.4395 2.4395 1.5778 1.3544 1.3544 1.0051 1.0051
0.7860 0.7860 0.6094 0.6094 0.6629 0.6524 0.6524 0.4692 0.4692 0.1073
0.3518 0.3518 0.3086 0.3086 0.2876 0.2622 0.2534 0.2534 0.2120 0.2326
0.1914 0.1914 0.1805 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98795020
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405032.53324024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93529058
PAW double counting = 61607.38734361 -59986.45433532
entropy T*S EENTRO = 0.00011365
eigenvalues EBANDS = -2525.74422891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38653710 eV
energy without entropy = -416.38665075 energy(sigma->0) = -416.38657498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.1290501E+00 (-0.5556772E-03)
number of electron 674.0000010 magnetization 0.6752311
augmentation part 200.2240772 magnetization 0.8399764
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.172800 electrons x Angstroem
Tr[quadrupol] -14312.747513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000874 eV
added-field ion interaction 6.583088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84028E-01 rms(broyden)= 0.84026E-01
rms(prec ) = 0.86638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
22.5445 2.7307 2.7307 2.7003 2.7003 1.5753 1.3387 1.3387 0.9382 0.9382
0.8357 0.8357 0.9296 0.6012 0.6012 0.6695 0.6695 0.5746 0.5746 0.1073
0.3663 0.3663 0.3230 0.3230 0.2957 0.2957 0.2612 0.2551 0.2492 0.2120
0.1914 0.1914 0.1805 0.1727 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23455190
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405024.74272287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78223450
PAW double counting = 61610.73149067 -59989.72700084
entropy T*S EENTRO = 0.00035669
eigenvalues EBANDS = -2539.82906655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51558718 eV
energy without entropy = -416.51594387 energy(sigma->0) = -416.51570607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13215
total energy-change (2. order) :-0.2082348E+00 (-0.1870308E-02)
number of electron 674.0000010 magnetization 0.2774811
augmentation part 200.2220128 magnetization 0.4672217
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.180268 electrons x Angstroem
Tr[quadrupol] -14312.375109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction 9.556868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68811E-01 rms(broyden)= 0.68809E-01
rms(prec ) = 0.71364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
23.0892 2.7134 2.7134 2.7507 2.7507 1.4127 1.4127 1.1957 1.1957 1.0132
1.0132 0.8241 0.8241 0.7179 0.7179 0.6036 0.6036 0.5982 0.5251 0.5251
0.1073 0.3711 0.3441 0.3441 0.3010 0.3010 0.2894 0.2628 0.2544 0.2495
0.2120 0.1914 0.1914 0.1805 0.1707 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.20825489
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405009.45603272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55345727
PAW double counting = 61628.76244209 -60007.61982525
entropy T*S EENTRO = -0.00034629
eigenvalues EBANDS = -2558.20634125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72382194 eV
energy without entropy = -416.72347565 energy(sigma->0) = -416.72370651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.8770366E-01 (-0.1018337E-02)
number of electron 674.0000010 magnetization -0.0436102
augmentation part 200.2204339 magnetization 0.1920314
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.177236 electrons x Angstroem
Tr[quadrupol] -14312.106804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction 10.453739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62347E-01 rms(broyden)= 0.62346E-01
rms(prec ) = 0.63762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
23.4738 2.7105 2.7105 2.5042 2.5042 2.4220 1.4410 1.1696 1.1696 1.0070
1.0070 0.8013 0.8013 0.6043 0.6043 0.7264 0.7264 0.7369 0.5754 0.5754
0.1073 0.3907 0.3553 0.3327 0.3302 0.2997 0.2997 0.2895 0.2612 0.2544
0.2487 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10515802
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -405000.64713366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46393867
PAW double counting = 61624.81661850 -60003.49413828
entropy T*S EENTRO = 0.00004185
eigenvalues EBANDS = -2568.09058003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81152560 eV
energy without entropy = -416.81156745 energy(sigma->0) = -416.81153955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) :-0.1043359E+00 (-0.8197386E-03)
number of electron 674.0000010 magnetization -0.1286710
augmentation part 200.2178074 magnetization 0.1258135
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.166795 electrons x Angstroem
Tr[quadrupol] -14311.909404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000814 eV
added-field ion interaction 9.837929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62145E-01 rms(broyden)= 0.62144E-01
rms(prec ) = 0.64964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
23.6629 2.7185 2.7185 3.1197 2.6748 2.6748 1.3817 1.2614 1.2614 1.0393
1.0393 0.8171 0.8171 0.7687 0.7687 0.6042 0.6042 0.6594 0.5681 0.5681
0.5468 0.1073 0.3691 0.3468 0.3468 0.3044 0.3044 0.2890 0.2725 0.2600
0.2548 0.2484 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.48945291
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404995.70478464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38557467
PAW double counting = 61608.36323497 -59986.78687770
entropy T*S EENTRO = 0.00060563
eigenvalues EBANDS = -2572.69763665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91586148 eV
energy without entropy = -416.91646711 energy(sigma->0) = -416.91606335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12461
total energy-change (2. order) :-0.3747558E-01 (-0.1126195E-02)
number of electron 674.0000010 magnetization 0.0028532
augmentation part 200.2119804 magnetization 0.2193210
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.149646 electrons x Angstroem
Tr[quadrupol] -14311.609275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction 8.379934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69912E-01 rms(broyden)= 0.69911E-01
rms(prec ) = 0.74505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
23.6651 4.1732 2.7229 2.7229 2.6057 2.6057 1.4438 1.3292 1.3292 1.0739
1.0739 0.8321 0.8321 0.8085 0.8085 0.6044 0.6044 0.6309 0.6309 0.5726
0.5726 0.4110 0.1073 0.3533 0.3533 0.3183 0.3183 0.2945 0.2945 0.2624
0.2557 0.2492 0.2492 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03161700
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404989.02818055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37165826
PAW double counting = 61600.80009511 -59979.02195754
entropy T*S EENTRO = 0.00082749
eigenvalues EBANDS = -2578.14196614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95333706 eV
energy without entropy = -416.95416455 energy(sigma->0) = -416.95361289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12517
total energy-change (2. order) :-0.2552412E-01 (-0.1363534E-02)
number of electron 674.0000010 magnetization 0.1727868
augmentation part 200.2092627 magnetization 0.3063795
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.134539 electrons x Angstroem
Tr[quadrupol] -14311.229753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 7.132543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61995E-01 rms(broyden)= 0.61994E-01
rms(prec ) = 0.66402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.5205 5.5559 2.7176 2.7176 2.4277 2.4277 1.9266 1.2942 1.2942 1.1229
1.1229 0.9025 0.9025 0.8111 0.8111 0.6048 0.6048 0.6870 0.6870 0.5521
0.5521 0.5438 0.1073 0.3673 0.3673 0.3325 0.3325 0.3010 0.3010 0.2896
0.2626 0.2541 0.2493 0.2448 0.2120 0.1914 0.1914 0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78435098
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404979.46584498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33718943
PAW double counting = 61607.59541085 -59985.80360921
entropy T*S EENTRO = 0.00037259
eigenvalues EBANDS = -2586.46130017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97886118 eV
energy without entropy = -416.97923378 energy(sigma->0) = -416.97898538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11834
total energy-change (2. order) :-0.8825563E-01 (-0.6408702E-03)
number of electron 674.0000010 magnetization 0.1710929
augmentation part 200.2130843 magnetization 0.2280028
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.127146 electrons x Angstroem
Tr[quadrupol] -14310.928925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction 6.361285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38299E-01 rms(broyden)= 0.38298E-01
rms(prec ) = 0.41164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
23.4807 6.3869 2.7135 2.7135 2.5520 2.5520 2.1410 1.1575 1.1575 1.2047
1.2047 0.9228 0.9228 0.8109 0.8109 0.8098 0.6049 0.6049 0.5837 0.5486
0.5486 0.5356 0.4664 0.1073 0.3837 0.3474 0.3474 0.3072 0.3072 0.2926
0.2926 0.2120 0.2623 0.2549 0.2489 0.2428 0.1914 0.1914 0.1805 0.1705
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01314928
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404970.40231646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20126848
PAW double counting = 61615.55018400 -59993.91974355
entropy T*S EENTRO = -0.00003150
eigenvalues EBANDS = -2594.54419638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06711681 eV
energy without entropy = -417.06708531 energy(sigma->0) = -417.06710631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.8732943E-01 (-0.3378647E-03)
number of electron 674.0000010 magnetization 0.0840621
augmentation part 200.2172470 magnetization 0.1137501
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.120458 electrons x Angstroem
Tr[quadrupol] -14310.755735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction 5.667248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19662E-01 rms(broyden)= 0.19661E-01
rms(prec ) = 0.20646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
23.5326 7.1963 2.7135 2.7135 2.6279 2.6279 2.1474 1.1817 1.1817 1.1966
1.1966 0.9885 0.9885 0.8100 0.8100 0.8172 0.6047 0.6047 0.6685 0.6685
0.5823 0.5823 0.5597 0.1073 0.3959 0.3534 0.3391 0.3391 0.3026 0.3026
0.2937 0.2828 0.2620 0.2544 0.2489 0.2120 0.2417 0.1914 0.1914 0.1805
0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31916113
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404965.10064526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08120368
PAW double counting = 61616.55126894 -59995.03648268
entropy T*S EENTRO = -0.00028615
eigenvalues EBANDS = -2599.00323522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15444624 eV
energy without entropy = -417.15416009 energy(sigma->0) = -417.15435085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.4675927E-01 (-0.9559947E-04)
number of electron 674.0000010 magnetization 0.0340736
augmentation part 200.2167464 magnetization 0.0657235
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.111841 electrons x Angstroem
Tr[quadrupol] -14310.674739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction 4.928140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13617E-01 rms(broyden)= 0.13617E-01
rms(prec ) = 0.14235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
23.6099 8.1279 2.7162 2.7162 2.5794 2.5794 1.9328 1.3949 1.3949 1.1649
1.1649 1.0813 1.0813 0.8091 0.8091 0.7804 0.7804 0.6046 0.6046 0.7257
0.5979 0.5979 0.5444 0.4906 0.1073 0.3593 0.3593 0.3425 0.3323 0.3017
0.3017 0.2916 0.2743 0.2616 0.2546 0.2489 0.2120 0.2408 0.1914 0.1914
0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58011139
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404963.39543922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02971821
PAW double counting = 61614.40966697 -59992.91406937
entropy T*S EENTRO = -0.00032594
eigenvalues EBANDS = -2599.94543687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20120551 eV
energy without entropy = -417.20087957 energy(sigma->0) = -417.20109686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.6403259E-01 (-0.6088288E-04)
number of electron 674.0000010 magnetization -0.0936563
augmentation part 200.2142504 magnetization -0.0682555
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.102667 electrons x Angstroem
Tr[quadrupol] -14310.626551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 4.217610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94108E-02 rms(broyden)= 0.94103E-02
rms(prec ) = 0.99739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
23.7951 9.6208 2.7182 2.7182 2.3377 2.3377 2.2528 2.2528 1.1749 1.1749
1.1924 1.1201 1.1201 0.8126 0.8126 0.8655 0.8655 0.6047 0.6047 0.6796
0.6796 0.5780 0.5780 0.5613 0.1073 0.3816 0.3816 0.3446 0.3446 0.3097
0.3097 0.2938 0.2938 0.2120 0.2654 0.2620 0.2542 0.2488 0.2409 0.1914
0.1914 0.1805 0.1705 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86963938
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404963.10932158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97782867
PAW double counting = 61611.38061101 -59989.85988804
entropy T*S EENTRO = -0.00048240
eigenvalues EBANDS = -2599.55819447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26523810 eV
energy without entropy = -417.26475571 energy(sigma->0) = -417.26507730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.6267289E-01 (-0.4545811E-04)
number of electron 674.0000010 magnetization -0.1431374
augmentation part 200.2133825 magnetization -0.1050991
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.095039 electrons x Angstroem
Tr[quadrupol] -14310.591201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 3.620688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12807E-01 rms(broyden)= 0.12807E-01
rms(prec ) = 0.14360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
23.6323 10.5725 2.7188 2.7188 2.2141 2.2141 2.0273 1.5933 1.2346 1.2346
0.7999 0.7999 0.5806 0.5806 0.7267 0.6842 0.6842 0.6421 0.6421 0.5642
0.4771 0.1136 0.3895 0.3866 0.3549 0.3411 0.1673 0.1719 0.1803 0.1918
0.1918 0.2120 0.3063 0.2970 0.2907 0.2406 0.2481 0.2627 0.2549 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27276149
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404962.93149683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92622900
PAW double counting = 61608.93097226 -59987.39530322
entropy T*S EENTRO = -0.00032303
eigenvalues EBANDS = -2599.16531999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32791099 eV
energy without entropy = -417.32758796 energy(sigma->0) = -417.32780332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.1823442E-01 (-0.1833615E-04)
number of electron 674.0000010 magnetization -0.1008360
augmentation part 200.2153740 magnetization -0.0551530
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.089822 electrons x Angstroem
Tr[quadrupol] -14310.557794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 3.153912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10181E-01 rms(broyden)= 0.10181E-01
rms(prec ) = 0.10855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
23.5551 11.1925 2.7065 2.7065 2.3796 2.3796 1.8257 1.7022 1.2322 1.2322
0.7982 0.7982 0.8094 0.8094 0.5855 0.5855 0.7348 0.6254 0.6254 0.5521
0.5521 0.1183 0.4014 0.3910 0.3652 0.3571 0.3278 0.1675 0.1721 0.1803
0.1919 0.1919 0.2120 0.3015 0.2962 0.2770 0.2595 0.2565 0.2398 0.2491
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80601419
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404962.40342359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90511114
PAW double counting = 61610.42041755 -59988.91418185
entropy T*S EENTRO = -0.00037376
eigenvalues EBANDS = -2599.19427841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34614542 eV
energy without entropy = -417.34577165 energy(sigma->0) = -417.34602083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8784
total energy-change (2. order) :-0.3658600E-02 (-0.6561379E-05)
number of electron 674.0000010 magnetization -0.0743855
augmentation part 200.2150859 magnetization -0.0397437
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.084845 electrons x Angstroem
Tr[quadrupol] -14310.556833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 2.979171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70464E-02 rms(broyden)= 0.70460E-02
rms(prec ) = 0.81329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
23.5828 11.5694 2.7043 2.7043 2.5780 2.5780 1.6451 1.4838 1.4838 1.0263
1.0263 1.0170 0.8008 0.8008 0.5926 0.5926 0.6603 0.6184 0.6184 0.5589
0.5589 0.5233 0.1157 0.3961 0.3781 0.3584 0.3584 0.1673 0.1715 0.1804
0.1919 0.1919 0.3196 0.3009 0.2979 0.2120 0.2709 0.2610 0.2554 0.2385
0.2484 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63129837
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404962.72242280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90433467
PAW double counting = 61610.79939422 -59989.29406489
entropy T*S EENTRO = -0.00040687
eigenvalues EBANDS = -2598.70250604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34980402 eV
energy without entropy = -417.34939715 energy(sigma->0) = -417.34966839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7907
total energy-change (2. order) :-0.2649463E-02 (-0.3846624E-05)
number of electron 674.0000010 magnetization -0.0466333
augmentation part 200.2151736 magnetization -0.0212040
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.081520 electrons x Angstroem
Tr[quadrupol] -14310.551300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 2.619179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52625E-02 rms(broyden)= 0.52624E-02
rms(prec ) = 0.64417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
23.5508 11.7233 2.6884 2.6884 2.6150 2.6150 1.7752 1.5369 1.5369 1.0323
1.0323 0.8096 0.8096 0.9148 0.6134 0.6134 0.6452 0.6452 0.6593 0.5958
0.5958 0.5256 0.4682 0.1165 0.3955 0.3672 0.3546 0.3546 0.1673 0.1715
0.1804 0.1919 0.1919 0.2120 0.3058 0.3058 0.2962 0.2700 0.2608 0.2555
0.2385 0.2482 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27132181
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404963.06841040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90346886
PAW double counting = 61610.89802443 -59989.39804863
entropy T*S EENTRO = -0.00040702
eigenvalues EBANDS = -2597.99297186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35245348 eV
energy without entropy = -417.35204646 energy(sigma->0) = -417.35231781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7070
total energy-change (2. order) :-0.1006942E-02 (-0.1881647E-05)
number of electron 674.0000010 magnetization 0.0033731
augmentation part 200.2149649 magnetization 0.0198850
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.079800 electrons x Angstroem
Tr[quadrupol] -14310.561264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 2.563929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30224E-02 rms(broyden)= 0.30221E-02
rms(prec ) = 0.33331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
23.4849 11.8861 2.6358 2.6358 2.5764 2.5764 2.1584 1.5624 1.5624 1.0449
1.0449 0.8206 0.8206 0.9099 0.9099 0.6206 0.6206 0.6691 0.6691 0.6154
0.5725 0.5725 0.5261 0.1010 0.4007 0.3655 0.3641 0.3641 0.1670 0.1706
0.1804 0.1919 0.1919 0.2120 0.3263 0.3021 0.2982 0.2982 0.2368 0.2427
0.2481 0.2556 0.2608 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21608011
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404963.53240720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90467748
PAW double counting = 61610.89838234 -59989.40148256
entropy T*S EENTRO = -0.00039737
eigenvalues EBANDS = -2597.47288254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35346042 eV
energy without entropy = -417.35306305 energy(sigma->0) = -417.35332796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6890
total energy-change (2. order) :-0.8006041E-03 (-0.1959225E-05)
number of electron 674.0000010 magnetization 0.0073578
augmentation part 200.2141907 magnetization 0.0095021
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.075920 electrons x Angstroem
Tr[quadrupol] -14310.570471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.212754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18238E-02 rms(broyden)= 0.18234E-02
rms(prec ) = 0.21781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
21.0084 11.9811 2.5403 2.5403 2.4671 2.4671 1.8737 1.2272 1.2272 1.0523
1.0523 0.8770 0.7086 0.7086 0.6912 0.6912 0.7023 0.5828 0.4968 0.4968
0.4251 0.4251 0.1269 0.3946 0.3628 0.1677 0.1713 0.1802 0.1918 0.1918
0.3198 0.3040 0.2977 0.2977 0.2679 0.2597 0.2563 0.2482 0.2374 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86492334
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404964.49366137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90865690
PAW double counting = 61610.56633998 -59989.06959734
entropy T*S EENTRO = -0.00043139
eigenvalues EBANDS = -2596.16506048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35426102 eV
energy without entropy = -417.35382964 energy(sigma->0) = -417.35411723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6622
total energy-change (2. order) :-0.4356891E-03 (-0.8036244E-06)
number of electron 674.0000010 magnetization 0.0034604
augmentation part 200.2138085 magnetization 0.0047703
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.074621 electrons x Angstroem
Tr[quadrupol] -14310.567245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 1.952245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23476E-02 rms(broyden)= 0.23474E-02
rms(prec ) = 0.30282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
21.0076 12.0067 2.5289 2.5289 2.6550 2.6550 2.0213 1.3688 1.3688 1.1073
1.1073 0.9151 0.7309 0.7309 0.6622 0.6622 0.7160 0.5664 0.5168 0.5168
0.4359 0.4359 0.1268 0.3975 0.3717 0.1677 0.1713 0.1802 0.1918 0.1918
0.3366 0.3161 0.3022 0.2999 0.2827 0.2677 0.2595 0.2563 0.2482 0.2376
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60441952
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404964.85996232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91000364
PAW double counting = 61610.21983058 -59988.71805804
entropy T*S EENTRO = -0.00043881
eigenvalues EBANDS = -2595.54506062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35469671 eV
energy without entropy = -417.35425791 energy(sigma->0) = -417.35455044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) :-0.8850109E-03 (-0.1039180E-05)
number of electron 674.0000010 magnetization 0.0005713
augmentation part 200.2137420 magnetization 0.0013407
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.072830 electrons x Angstroem
Tr[quadrupol] -14310.567639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 1.688100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12699E-02 rms(broyden)= 0.12694E-02
rms(prec ) = 0.14566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
21.0339 12.0235 3.2449 2.5372 2.5372 2.5455 1.9633 1.4972 1.4972 1.0301
1.0301 0.9763 0.7513 0.7513 0.6620 0.6620 0.7561 0.7561 0.5749 0.4991
0.4991 0.1182 0.4063 0.4063 0.3931 0.3618 0.1675 0.1708 0.1804 0.1917
0.1917 0.3225 0.3105 0.2979 0.2979 0.2687 0.2643 0.2590 0.2497 0.2390
0.2390 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34028303
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404965.40863511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91155362
PAW double counting = 61609.70085801 -59988.19954273
entropy T*S EENTRO = -0.00043963
eigenvalues EBANDS = -2594.73422823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35558172 eV
energy without entropy = -417.35514210 energy(sigma->0) = -417.35543518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6445
total energy-change (2. order) :-0.5998497E-03 (-0.7010672E-06)
number of electron 674.0000010 magnetization 0.0013633
augmentation part 200.2138968 magnetization 0.0020357
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.071491 electrons x Angstroem
Tr[quadrupol] -14310.499474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.163932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92986E-03 rms(broyden)= 0.92929E-03
rms(prec ) = 0.99832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
21.0309 12.0327 3.6390 2.5291 2.5291 2.4999 1.8827 1.8827 1.1296 1.1296
1.1275 1.1275 0.8634 0.6829 0.6829 0.7170 0.7170 0.7248 0.5892 0.5416
0.4800 0.4800 0.1179 0.4012 0.4012 0.3683 0.1675 0.1708 0.1804 0.1917
0.1917 0.3330 0.3160 0.3065 0.2934 0.2934 0.2253 0.2679 0.2625 0.2587
0.2377 0.2429 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81612044
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404965.75118752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91227798
PAW double counting = 61609.49871020 -59987.99966665
entropy T*S EENTRO = -0.00043062
eigenvalues EBANDS = -2592.86657472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35618157 eV
energy without entropy = -417.35575095 energy(sigma->0) = -417.35603803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5212
total energy-change (2. order) :-0.2678896E-03 (-0.3241373E-06)
number of electron 674.0000010 magnetization 0.0005100
augmentation part 200.2139520 magnetization 0.0010837
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.071058 electrons x Angstroem
Tr[quadrupol] -14310.480156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -0.261084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59506E-03 rms(broyden)= 0.59422E-03
rms(prec ) = 0.63969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
20.9584 12.0272 4.0388 2.5346 2.5346 2.4371 2.2469 1.8725 1.2161 1.2161
1.1236 1.1236 0.9425 0.6827 0.6827 0.7159 0.7159 0.7265 0.6213 0.6213
0.5417 0.4700 0.4700 0.1168 0.4140 0.3907 0.3650 0.1675 0.1707 0.1806
0.1915 0.1915 0.2018 0.3255 0.3075 0.3007 0.3007 0.2377 0.2428 0.2493
0.2583 0.2626 0.2640 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39110560
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404965.93069426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91256070
PAW double counting = 61609.48266699 -59987.98511864
entropy T*S EENTRO = -0.00042289
eigenvalues EBANDS = -2592.26111629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35644946 eV
energy without entropy = -417.35602657 energy(sigma->0) = -417.35630850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5860
total energy-change (2. order) :-0.2041288E-03 (-0.2930022E-06)
number of electron 674.0000010 magnetization 0.0006668
augmentation part 200.2139113 magnetization 0.0014183
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.068734 electrons x Angstroem
Tr[quadrupol] -14310.636304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.823618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19086E-02 rms(broyden)= 0.19082E-02
rms(prec ) = 0.27462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
12.2336 6.0310 4.2858 2.3522 2.3522 2.3961 1.9682 1.9682 1.0432 1.0432
0.6573 0.6573 0.7729 0.7729 0.9144 0.7745 0.7745 0.6835 0.6308 0.0498
0.4817 0.4817 0.4684 0.3747 0.3653 0.1662 0.1706 0.1806 0.1918 0.3222
0.2061 0.3028 0.2919 0.2870 0.2767 0.2655 0.2540 0.2438 0.2397 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47581769
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.05575213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91281010
PAW double counting = 61609.50469004 -59988.00785318
entropy T*S EENTRO = -0.00043472
eigenvalues EBANDS = -2595.22050072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35665359 eV
energy without entropy = -417.35621887 energy(sigma->0) = -417.35650869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4670
total energy-change (2. order) :-0.1567341E-03 (-0.1798219E-06)
number of electron 674.0000010 magnetization 0.0016347
augmentation part 200.2138957 magnetization 0.0020615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.067107 electrons x Angstroem
Tr[quadrupol] -14310.697840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 3.958099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21767E-02 rms(broyden)= 0.21765E-02
rms(prec ) = 0.31875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
12.4207 7.1574 4.2848 2.2293 2.2293 2.3548 2.0038 2.0038 1.0570 1.0570
1.0504 0.6811 0.6811 0.9254 0.9254 0.7296 0.7296 0.7351 0.6310 0.5241
0.5241 0.0346 0.4466 0.3878 0.3670 0.3466 0.1662 0.1706 0.1806 0.1919
0.2048 0.3208 0.2994 0.2926 0.2872 0.2730 0.2646 0.2540 0.2439 0.2397
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61030496
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.16282111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91300071
PAW double counting = 61609.49293012 -59987.99621185
entropy T*S EENTRO = -0.00043318
eigenvalues EBANDS = -2596.24814929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35681033 eV
energy without entropy = -417.35637714 energy(sigma->0) = -417.35666593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6167489E-04 (-0.4356681E-07)
number of electron 674.0000010 magnetization 0.0033713
augmentation part 200.2138554 magnetization 0.0033916
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.066571 electrons x Angstroem
Tr[quadrupol] -14310.729134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 4.522373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18030E-02 rms(broyden)= 0.18027E-02
rms(prec ) = 0.26424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
12.4696 7.3672 4.3636 2.2491 2.2491 2.3049 2.1249 1.9759 1.4428 1.0658
1.0658 0.6805 0.6805 0.9427 0.8590 0.7156 0.7156 0.7451 0.6268 0.0374
0.5532 0.5069 0.5069 0.4365 0.3809 0.3678 0.1661 0.1707 0.1806 0.1919
0.3322 0.2032 0.3159 0.2979 0.2916 0.2853 0.2384 0.2439 0.2422 0.2547
0.2649 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17458140
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.21638367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91314279
PAW double counting = 61609.47315350 -59987.97655541
entropy T*S EENTRO = -0.00043236
eigenvalues EBANDS = -2596.75894758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35687200 eV
energy without entropy = -417.35643964 energy(sigma->0) = -417.35672788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4358
total energy-change (2. order) :-0.9944038E-04 (-0.1086655E-06)
number of electron 674.0000010 magnetization 0.0009513
augmentation part 200.2137530 magnetization 0.0005067
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.066859 electrons x Angstroem
Tr[quadrupol] -14310.741781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 4.741418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47608E-03 rms(broyden)= 0.47485E-03
rms(prec ) = 0.59571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
12.4733 7.0312 4.8198 2.2642 2.2642 2.3589 2.1509 2.1509 1.3484 1.1944
1.0503 1.0503 0.6958 0.6958 0.7125 0.7125 0.8579 0.8093 0.7048 0.0163
0.6143 0.5321 0.5321 0.4476 0.3823 0.3823 0.3677 0.3254 0.1655 0.1707
0.1807 0.1920 0.2018 0.3003 0.2955 0.2849 0.2394 0.2400 0.2435 0.2531
0.2649 0.2754 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39362492
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.30190068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91346640
PAW double counting = 61609.46984493 -59987.97352906
entropy T*S EENTRO = -0.00042788
eigenvalues EBANDS = -2596.89261940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35697144 eV
energy without entropy = -417.35654356 energy(sigma->0) = -417.35682881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5022
total energy-change (2. order) :-0.1336691E-03 (-0.1720441E-06)
number of electron 674.0000010 magnetization -0.0014503
augmentation part 200.2137278 magnetization -0.0012794
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067379 electrons x Angstroem
Tr[quadrupol] -14310.732641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 4.577253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88524E-03 rms(broyden)= 0.88459E-03
rms(prec ) = 0.12630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
12.5334 7.4153 5.5341 2.3980 2.3980 2.5455 2.1837 2.1837 1.4753 1.2536
1.0653 1.0653 0.7112 0.7112 0.7200 0.7200 0.8632 0.8151 0.7483 0.0148
0.6144 0.5442 0.5442 0.4594 0.4594 0.3939 0.3735 0.3422 0.1656 0.1707
0.1806 0.1926 0.3219 0.2030 0.2200 0.3014 0.2941 0.2802 0.2401 0.2435
0.2481 0.2584 0.2650 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22945799
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.38849849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91376810
PAW double counting = 61609.44674099 -59987.95071439
entropy T*S EENTRO = -0.00042062
eigenvalues EBANDS = -2596.64200802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35710511 eV
energy without entropy = -417.35668449 energy(sigma->0) = -417.35696490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3173
total energy-change (2. order) :-0.8156701E-04 (-0.3779826E-07)
number of electron 674.0000010 magnetization 0.0012109
augmentation part 200.2137141 magnetization 0.0020257
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.067588 electrons x Angstroem
Tr[quadrupol] -14310.721490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.389819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92330E-03 rms(broyden)= 0.92276E-03
rms(prec ) = 0.13224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
12.1805 4.6076 4.6076 2.6302 2.6302 2.1244 1.3998 1.3831 0.9602 0.9602
0.9584 0.9584 0.6574 0.6574 0.8827 0.8468 0.0126 0.6888 0.6211 0.6211
0.5988 0.4842 0.4842 0.3846 0.3632 0.1657 0.1705 0.1804 0.2050 0.3159
0.2285 0.2285 0.2993 0.2967 0.2889 0.2399 0.2466 0.2740 0.2576 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04202358
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.40552623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91381311
PAW double counting = 61609.42358098 -59987.92753667
entropy T*S EENTRO = -0.00042115
eigenvalues EBANDS = -2596.43768962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35718668 eV
energy without entropy = -417.35676553 energy(sigma->0) = -417.35704629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2626
total energy-change (2. order) :-0.3949669E-04 (-0.1626489E-07)
number of electron 674.0000010 magnetization -0.0001446
augmentation part 200.2137021 magnetization -0.0000855
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.067705 electrons x Angstroem
Tr[quadrupol] -14310.710134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.195409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87966E-03 rms(broyden)= 0.87910E-03
rms(prec ) = 0.12760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
12.1789 4.7678 4.7678 2.6923 2.6923 2.1234 1.4596 1.4070 0.9701 0.9701
0.9986 0.9986 0.9215 0.8894 0.6867 0.6867 0.7136 0.7136 0.0124 0.6273
0.6034 0.5008 0.5008 0.4012 0.3779 0.3513 0.1657 0.1704 0.1805 0.1997
0.2087 0.3160 0.2254 0.2968 0.2968 0.2442 0.2394 0.2573 0.2741 0.2741
0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84761231
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.42026263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91383542
PAW double counting = 61609.38526597 -59987.88924676
entropy T*S EENTRO = -0.00041982
eigenvalues EBANDS = -2596.22857998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35722617 eV
energy without entropy = -417.35680635 energy(sigma->0) = -417.35708623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2745
total energy-change (2. order) :-0.6396628E-04 (-0.2027714E-07)
number of electron 674.0000010 magnetization -0.0022900
augmentation part 200.2136894 magnetization -0.0018876
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.067860 electrons x Angstroem
Tr[quadrupol] -14310.697771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 4.002543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64685E-03 rms(broyden)= 0.64609E-03
rms(prec ) = 0.92454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
12.1727 4.6229 4.6229 2.8756 2.8756 2.1795 1.5758 1.4049 0.9805 0.9805
1.1301 1.1301 0.9078 0.9078 0.6974 0.6974 0.7152 0.7152 0.0144 0.6232
0.6025 0.5034 0.5034 0.4039 0.3913 0.3700 0.1658 0.1705 0.1804 0.3403
0.2100 0.2100 0.2162 0.3166 0.2946 0.2946 0.2397 0.2442 0.2572 0.2723
0.2723 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65474611
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.42011956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91377263
PAW double counting = 61609.36117991 -59987.86503122
entropy T*S EENTRO = -0.00042191
eigenvalues EBANDS = -2596.03598542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35729014 eV
energy without entropy = -417.35686823 energy(sigma->0) = -417.35714951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) :-0.4968644E-04 (-0.1950107E-07)
number of electron 674.0000010 magnetization -0.0010656
augmentation part 200.2137161 magnetization -0.0001648
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.067999 electrons x Angstroem
Tr[quadrupol] -14310.685154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 3.807866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36864E-03 rms(broyden)= 0.36729E-03
rms(prec ) = 0.47950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
12.2276 4.9182 4.9182 3.4902 2.1494 2.1494 2.0309 1.0987 1.0987 1.3406
1.2315 1.2315 0.9795 0.7186 0.7186 0.8254 0.8254 0.6993 0.0151 0.6534
0.6022 0.5144 0.5144 0.5187 0.4040 0.3757 0.3594 0.1655 0.1704 0.1804
0.1917 0.2085 0.2178 0.3180 0.3043 0.2950 0.2393 0.2446 0.2776 0.2776
0.2559 0.2620 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46006824
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.40867776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91364629
PAW double counting = 61609.33923590 -59987.84313977
entropy T*S EENTRO = -0.00042361
eigenvalues EBANDS = -2595.85261845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35733983 eV
energy without entropy = -417.35691622 energy(sigma->0) = -417.35719863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3436
total energy-change (2. order) :-0.4399758E-04 (-0.5643561E-07)
number of electron 674.0000010 magnetization -0.0011030
augmentation part 200.2137163 magnetization -0.0005583
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.068245 electrons x Angstroem
Tr[quadrupol] -14310.672082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 3.617999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16411E-03 rms(broyden)= 0.16107E-03
rms(prec ) = 0.19324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
12.2750 5.6724 5.6724 3.7225 2.2101 2.2101 2.0586 1.0918 1.0918 1.3086
1.1860 1.1860 0.9897 0.7238 0.7238 0.8296 0.8296 0.0182 0.7063 0.6476
0.6055 0.5562 0.5142 0.5142 0.4103 0.3824 0.3775 0.1655 0.1705 0.1806
0.1831 0.3286 0.3286 0.2141 0.2171 0.2977 0.2950 0.2801 0.2388 0.2450
0.2540 0.2589 0.2705 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27019997
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.39821473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91353148
PAW double counting = 61609.34475752 -59987.84858256
entropy T*S EENTRO = -0.00042359
eigenvalues EBANDS = -2595.67322124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35738383 eV
energy without entropy = -417.35696023 energy(sigma->0) = -417.35724263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.1433978E-04 (-0.8549224E-08)
number of electron 674.0000010 magnetization -0.0009180
augmentation part 200.2137143 magnetization -0.0004297
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.068412 electrons x Angstroem
Tr[quadrupol] -14310.660906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 3.422714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22440E-03 rms(broyden)= 0.22220E-03
rms(prec ) = 0.30652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
12.4356 7.1244 5.5316 3.5813 2.3907 1.9323 1.6224 1.1760 1.0308 1.0308
0.7820 0.7820 0.8953 0.8658 0.0157 0.7791 0.7099 0.6179 0.6179 0.4919
0.4919 0.5580 0.4034 0.4034 0.3746 0.1660 0.1699 0.1782 0.1989 0.3351
0.3351 0.2354 0.2365 0.3041 0.3041 0.2487 0.2557 0.2915 0.2746 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07491530
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.40340297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91353043
PAW double counting = 61609.34462701 -59987.84840131
entropy T*S EENTRO = -0.00042434
eigenvalues EBANDS = -2595.47281161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35739817 eV
energy without entropy = -417.35697382 energy(sigma->0) = -417.35725672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2434
total energy-change (2. order) :-0.7676259E-05 (-0.8271541E-08)
number of electron 674.0000010 magnetization -0.0009180
augmentation part 200.2137143 magnetization -0.0004297
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.068534 electrons x Angstroem
Tr[quadrupol] -14310.649507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 3.224383 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87658321
Ewald energy TEWEN = 355109.08393601
-Hartree energ DENC = -404966.40444842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91353043
PAW double counting = 61609.33544716 -59987.83903494
entropy T*S EENTRO = -0.00042473
eigenvalues EBANDS = -2595.27362788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35740584 eV
energy without entropy = -417.35698111 energy(sigma->0) = -417.35726427
--------------------------------------------------------------------------------------------------------
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 -73.9474 2 -73.9389 3 -73.9440 4 -73.9458 5 -73.9407
6 -73.9307 7 -73.9367 8 -73.9359 9 -73.9503 10 -73.9386
11 -73.9485 12 -73.9325 13 -73.9457 14 -73.9510 15 -73.9484
16 -73.9430 17 -74.4701 18 -74.4716 19 -74.4559 20 -74.4606
21 -74.4643 22 -74.4628 23 -74.4494 24 -74.4718 25 -74.4542
26 -74.4586 27 -74.4643 28 -74.4622 29 -74.4695 30 -74.4730
31 -74.4690 32 -74.4576 33 -74.4711 34 -74.4581 35 -74.4892
36 -74.4732 37 -74.4695 38 -74.4641 39 -74.4661 40 -74.4758
41 -74.4528 42 -74.4517 43 -74.4553 44 -74.4517 45 -74.4475
46 -74.4642 47 -74.5169 48 -74.4572 49 -73.9312 50 -73.9606
51 -73.9797 52 -73.9709 53 -74.1326 54 -73.9268 55 -73.9536
56 -73.9696 57 -73.9689 58 -73.9500 59 -73.9664 60 -73.9504
61 -73.9653 62 -73.9562 63 -73.9361 64 -73.9716 65 -40.2427
66 -39.8157 67 -39.8048 68 -40.5068 69 -76.7415 70 -76.9396
71 -76.7913 72 -75.8150 73 -94.8655
E-fermi : -0.2964 XC(G=0): -5.1211 alpha+bet : -5.3790
Fermi energy: -0.2963874967
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2041 1.00000
2 -21.3659 1.00000
3 -20.7783 1.00000
4 -20.5731 1.00000
5 -12.4459 1.00000
6 -9.9006 1.00000
7 -9.7520 1.00000
8 -9.1488 1.00000
9 -8.5425 1.00000
10 -8.0700 1.00000
11 -8.0603 1.00000
12 -8.0596 1.00000
13 -8.0545 1.00000
14 -8.0513 1.00000
15 -8.0485 1.00000
16 -7.4840 1.00000
17 -7.3748 1.00000
18 -7.2267 1.00000
19 -7.1359 1.00000
20 -7.1279 1.00000
21 -7.1242 1.00000
22 -7.0447 1.00000
23 -6.9855 1.00000
24 -6.9833 1.00000
25 -6.9814 1.00000
26 -6.9709 1.00000
27 -6.9661 1.00000
28 -6.9639 1.00000
29 -6.9609 1.00000
30 -6.9458 1.00000
31 -6.8494 1.00000
32 -6.5348 1.00000
33 -6.5242 1.00000
34 -6.5208 1.00000
35 -6.4228 1.00000
36 -6.2259 1.00000
37 -6.2252 1.00000
38 -6.2221 1.00000
39 -6.2209 1.00000
40 -6.2168 1.00000
41 -6.2148 1.00000
42 -6.2116 1.00000
43 -6.2112 1.00000
44 -6.2105 1.00000
45 -6.2094 1.00000
46 -6.2067 1.00000
47 -6.2050 1.00000
48 -6.2021 1.00000
49 -6.1990 1.00000
50 -6.1400 1.00000
51 -6.1166 1.00000
52 -6.1151 1.00000
53 -6.0764 1.00000
54 -6.0594 1.00000
55 -6.0564 1.00000
56 -6.0496 1.00000
57 -6.0482 1.00000
58 -6.0465 1.00000
59 -6.0277 1.00000
60 -5.8743 1.00000
61 -5.8618 1.00000
62 -5.8592 1.00000
63 -5.8556 1.00000
64 -5.8466 1.00000
65 -5.7842 1.00000
66 -5.7355 1.00000
67 -5.7324 1.00000
68 -5.7317 1.00000
69 -5.7278 1.00000
70 -5.7255 1.00000
71 -5.7234 1.00000
72 -5.6062 1.00000
73 -5.3937 1.00000
74 -5.3845 1.00000
75 -5.3837 1.00000
76 -5.3795 1.00000
77 -5.3790 1.00000
78 -5.3690 1.00000
79 -5.3014 1.00000
80 -5.2851 1.00000
81 -5.2695 1.00000
82 -5.2443 1.00000
83 -5.2250 1.00000
84 -5.2213 1.00000
85 -5.2190 1.00000
86 -5.2140 1.00000
87 -5.2121 1.00000
88 -5.1848 1.00000
89 -5.1824 1.00000
90 -5.1804 1.00000
91 -5.1772 1.00000
92 -5.1734 1.00000
93 -5.1673 1.00000
94 -4.8538 1.00000
95 -4.7909 1.00000
96 -4.7843 1.00000
97 -4.7687 1.00000
98 -4.7646 1.00000
99 -4.7611 1.00000
100 -4.7569 1.00000
101 -4.7211 1.00000
102 -4.7187 1.00000
103 -4.7157 1.00000
104 -4.7125 1.00000
105 -4.7096 1.00000
106 -4.7079 1.00000
107 -4.7067 1.00000
108 -4.7040 1.00000
109 -4.7025 1.00000
110 -4.6994 1.00000
111 -4.6958 1.00000
112 -4.6698 1.00000
113 -4.5897 1.00000
114 -4.5800 1.00000
115 -4.5758 1.00000
116 -4.5738 1.00000
117 -4.5733 1.00000
118 -4.5667 1.00000
119 -4.3664 1.00000
120 -4.2958 1.00000
121 -4.2943 1.00000
122 -4.2861 1.00000
123 -4.2805 1.00000
124 -4.2766 1.00000
125 -4.2740 1.00000
126 -4.2716 1.00000
127 -4.2632 1.00000
128 -4.2062 1.00000
129 -4.2028 1.00000
130 -4.1895 1.00000
131 -4.1736 1.00000
132 -4.1552 1.00000
133 -4.1351 1.00000
134 -4.1268 1.00000
135 -4.1254 1.00000
136 -4.1207 1.00000
137 -4.1193 1.00000
138 -4.0526 1.00000
139 -3.9902 1.00000
140 -3.9849 1.00000
141 -3.9815 1.00000
142 -3.9800 1.00000
143 -3.9750 1.00000
144 -3.9657 1.00000
145 -3.9615 1.00000
146 -3.9573 1.00000
147 -3.9350 1.00000
148 -3.8493 1.00000
149 -3.8479 1.00000
150 -3.7552 1.00000
151 -3.7517 1.00000
152 -3.7512 1.00000
153 -3.7467 1.00000
154 -3.7385 1.00000
155 -3.7264 1.00000
156 -3.6906 1.00000
157 -3.6603 1.00000
158 -3.6482 1.00000
159 -3.6474 1.00000
160 -3.5086 1.00000
161 -3.5000 1.00000
162 -3.4939 1.00000
163 -3.4899 1.00000
164 -3.4886 1.00000
165 -3.4869 1.00000
166 -3.4364 1.00000
167 -3.4000 1.00000
168 -3.3954 1.00000
169 -3.3935 1.00000
170 -3.3835 1.00000
171 -3.3770 1.00000
172 -3.3692 1.00000
173 -3.3642 1.00000
174 -3.3345 1.00000
175 -3.3223 1.00000
176 -3.3211 1.00000
177 -3.3095 1.00000
178 -3.3035 1.00000
179 -3.3013 1.00000
180 -3.2985 1.00000
181 -3.2955 1.00000
182 -3.2928 1.00000
183 -3.2899 1.00000
184 -3.2884 1.00000
185 -3.2872 1.00000
186 -3.2831 1.00000
187 -3.2814 1.00000
188 -3.2803 1.00000
189 -3.2784 1.00000
190 -3.2733 1.00000
191 -3.2685 1.00000
192 -3.2681 1.00000
193 -3.2638 1.00000
194 -3.2424 1.00000
195 -3.1721 1.00000
196 -3.1612 1.00000
197 -3.1598 1.00000
198 -3.1522 1.00000
199 -3.1488 1.00000
200 -3.1358 1.00000
201 -3.1108 1.00000
202 -3.1056 1.00000
203 -3.0959 1.00000
204 -3.0874 1.00000
205 -3.0868 1.00000
206 -3.0615 1.00000
207 -3.0304 1.00000
208 -3.0075 1.00000
209 -2.9990 1.00000
210 -2.9910 1.00000
211 -2.9812 1.00000
212 -2.9780 1.00000
213 -2.9692 1.00000
214 -2.9651 1.00000
215 -2.9424 1.00000
216 -2.8102 1.00000
217 -2.6118 1.00000
218 -2.5975 1.00000
219 -2.5911 1.00000
220 -2.5878 1.00000
221 -2.5854 1.00000
222 -2.5784 1.00000
223 -2.5759 1.00000
224 -2.5306 1.00000
225 -2.5284 1.00000
226 -2.5236 1.00000
227 -2.5192 1.00000
228 -2.5166 1.00000
229 -2.5119 1.00000
230 -2.4693 1.00000
231 -2.4650 1.00000
232 -2.4581 1.00000
233 -2.4066 1.00000
234 -2.3966 1.00000
235 -2.3949 1.00000
236 -2.3261 1.00000
237 -2.3220 1.00000
238 -2.3173 1.00000
239 -2.3118 1.00000
240 -2.3068 1.00000
241 -2.3000 1.00000
242 -2.2737 1.00000
243 -2.2330 1.00000
244 -2.2274 1.00000
245 -2.2256 1.00000
246 -2.2188 1.00000
247 -2.1456 1.00000
248 -2.0184 1.00000
249 -1.9561 1.00000
250 -1.9401 1.00000
251 -1.9374 1.00000
252 -1.9224 1.00000
253 -1.9201 1.00000
254 -1.9178 1.00000
255 -1.8867 1.00000
256 -1.8660 1.00000
257 -1.8622 1.00000
258 -1.8523 1.00000
259 -1.8452 1.00000
260 -1.8386 1.00000
261 -1.8377 1.00000
262 -1.8365 1.00000
263 -1.8135 1.00000
264 -1.8106 1.00000
265 -1.8088 1.00000
266 -1.8065 1.00000
267 -1.8039 1.00000
268 -1.7942 1.00000
269 -1.6493 1.00000
270 -1.6407 1.00000
271 -1.6368 1.00000
272 -1.6297 1.00000
273 -1.6210 1.00000
274 -1.6157 1.00000
275 -1.5838 1.00000
276 -1.5701 1.00000
277 -1.5696 1.00000
278 -1.5634 1.00000
279 -1.5446 1.00000
280 -1.5306 1.00000
281 -1.5227 1.00000
282 -1.5195 1.00000
283 -1.5109 1.00000
284 -1.5044 1.00000
285 -1.4970 1.00000
286 -1.4871 1.00000
287 -1.4758 1.00000
288 -1.3697 1.00000
289 -1.3627 1.00000
290 -1.3572 1.00000
291 -1.3523 1.00000
292 -1.3478 1.00000
293 -1.3444 1.00000
294 -1.3257 1.00000
295 -1.2475 1.00000
296 -1.2413 1.00000
297 -1.2351 1.00000
298 -1.0724 1.00000
299 -1.0480 1.00000
300 -1.0321 1.00000
301 -0.8464 1.00000
302 -0.8386 1.00000
303 -0.8327 1.00000
304 -0.8292 1.00000
305 -0.8275 1.00000
306 -0.8225 1.00000
307 -0.7696 1.00000
308 -0.7651 1.00000
309 -0.6905 1.00000
310 -0.6511 1.00000
311 -0.6377 1.00000
312 -0.6315 1.00000
313 -0.6285 1.00000
314 -0.6131 1.00000
315 -0.5698 1.00000
316 -0.5186 1.00000
317 -0.5098 1.00000
318 -0.4639 1.00001
319 -0.4316 1.00045
320 -0.4272 1.00068
321 -0.4247 1.00085
322 -0.3278 0.93233
323 -0.3090 0.70586
324 -0.2692 0.10649
325 -0.2653 0.07089
326 -0.2643 0.06210
327 -0.2590 0.02477
328 -0.2571 0.01369
329 -0.2556 0.00586
330 -0.2536 -0.00280
331 -0.2489 -0.01899
332 -0.2461 -0.02562
333 -0.2411 -0.03289
334 -0.2407 -0.03325
335 -0.2270 -0.03218
336 -0.1969 -0.00824
337 -0.1961 -0.00784
338 -0.1911 -0.00561
339 -0.0620 -0.00000
340 -0.0457 -0.00000
341 -0.0261 -0.00000
342 -0.0242 -0.00000
343 -0.0165 -0.00000
344 -0.0159 -0.00000
345 -0.0136 -0.00000
346 -0.0063 -0.00000
347 -0.0008 -0.00000
348 0.0019 -0.00000
349 0.0065 -0.00000
350 0.0081 -0.00000
351 0.0125 -0.00000
352 0.0156 -0.00000
353 0.1180 -0.00000
354 0.2792 -0.00000
355 0.2827 -0.00000
356 0.2901 -0.00000
357 0.3176 -0.00000
358 0.3183 -0.00000
359 0.3195 -0.00000
360 0.3909 -0.00000
361 0.6420 -0.00000
362 0.6587 -0.00000
363 0.7088 -0.00000
364 1.7670 0.00000
365 1.7694 0.00000
366 1.7722 0.00000
367 1.7725 0.00000
368 1.7742 0.00000
369 1.7756 0.00000
370 1.9869 0.00000
371 2.0217 0.00000
372 2.0788 0.00000
373 2.0890 0.00000
374 2.0961 0.00000
375 2.0981 0.00000
376 2.1130 0.00000
377 2.1356 0.00000
378 2.2035 0.00000
379 2.2891 0.00000
380 2.2997 0.00000
381 2.3030 0.00000
382 2.3103 0.00000
383 2.3149 0.00000
384 2.3858 0.00000
385 2.4374 0.00000
386 2.4417 0.00000
387 2.4597 0.00000
388 2.7750 0.00000
389 2.7803 0.00000
390 2.7965 0.00000
391 3.3018 0.00000
392 3.3872 0.00000
393 3.4067 0.00000
394 3.4203 0.00000
395 3.4525 0.00000
396 3.5038 0.00000
397 3.8372 0.00000
398 4.2413 0.00000
399 4.3571 0.00000
400 4.4051 0.00000
401 4.4233 0.00000
402 4.4423 0.00000
403 4.5391 0.00000
404 4.8586 0.00000
405 4.9463 0.00000
406 5.1869 0.00000
407 5.2181 0.00000
408 5.2513 0.00000
409 5.2937 0.00000
410 5.3166 0.00000
411 5.3246 0.00000
412 5.3690 0.00000
413 5.5889 0.00000
414 5.6936 0.00000
415 5.7025 0.00000
416 5.7483 0.00000
417 5.7942 0.00000
418 5.8239 0.00000
419 5.8549 0.00000
420 5.8899 0.00000
421 5.9415 0.00000
422 6.1546 0.00000
423 6.2309 0.00000
424 6.2905 0.00000
425 6.3278 0.00000
426 6.3829 0.00000
427 6.3910 0.00000
428 6.3972 0.00000
429 6.4772 0.00000
430 6.5427 0.00000
431 6.7195 0.00000
432 6.7576 0.00000
433 6.8372 0.00000
434 6.8653 0.00000
435 6.8873 0.00000
436 7.0293 0.00000
437 7.0334 0.00000
438 7.0576 0.00000
439 7.0914 0.00000
440 7.1385 0.00000
441 7.2480 0.00000
442 7.2596 0.00000
443 7.3282 0.00000
444 7.3728 0.00000
445 7.4112 0.00000
446 7.4499 0.00000
447 7.4804 0.00000
448 7.4885 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2040 1.00000
2 -21.3658 1.00000
3 -20.7782 1.00000
4 -20.5730 1.00000
5 -12.4458 1.00000
6 -9.7581 1.00000
7 -9.6510 1.00000
8 -9.1493 1.00000
9 -8.9739 1.00000
10 -8.3654 1.00000
11 -8.3613 1.00000
12 -8.3028 1.00000
13 -7.6727 1.00000
14 -7.4755 1.00000
15 -7.4717 1.00000
16 -7.3514 1.00000
17 -7.3293 1.00000
18 -7.1655 1.00000
19 -7.1420 1.00000
20 -7.1371 1.00000
21 -7.1287 1.00000
22 -7.0886 1.00000
23 -6.9593 1.00000
24 -6.9560 1.00000
25 -6.9087 1.00000
26 -6.8859 1.00000
27 -6.7982 1.00000
28 -6.7972 1.00000
29 -6.7621 1.00000
30 -6.7329 1.00000
31 -6.7316 1.00000
32 -6.6386 1.00000
33 -6.6289 1.00000
34 -6.6104 1.00000
35 -6.5286 1.00000
36 -6.5179 1.00000
37 -6.5100 1.00000
38 -6.4229 1.00000
39 -6.4013 1.00000
40 -6.3992 1.00000
41 -6.3813 1.00000
42 -6.3693 1.00000
43 -6.3341 1.00000
44 -6.2644 1.00000
45 -6.2556 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77349
E6 (eV) : -19.9769
E8 (eV) : -17.7966
% 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 390541.73640390219.22273************ -215.50898 -211.57390 -15.53992
Hartree400800.95497400509.78432************ -161.86552 -177.40390 24.72249
E(xc) -2991.43784 -2991.32756 -3009.51411 -0.20378 -0.15655 -0.20474
Local ************************809844.79588 365.69604 392.02653 -16.87952
n-local 307.27533 301.85845 242.33917 0.92005 2.28639 1.59881
augment 3337.44165 3338.33846 3448.89728 0.30145 -1.23284 -0.34711
Kinetic 9879.47607 9863.21471 10141.23557 10.39600 -2.43478 7.66975
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75000 -39.68218 -26.83907 0.02218 0.01892 -0.01518
-------------------------------------------------------------------------------------
Total -66.57349 -67.66292 -2.00638 -0.24257 1.52988 1.00457
in kB -34.48887 -35.05325 -1.03942 -0.12567 0.79256 0.52042
external pressure = -23.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.192E+00 -.360E+00 0.288E+04 0.168E+00 0.359E+00 -.288E+04 0.258E-01 0.323E-02 -.103E+01 0.835E-03 0.785E-04 0.222E-02
0.701E+00 -.203E+01 0.107E+04 -.706E+00 0.204E+01 -.107E+04 0.352E-03 -.108E-01 -.400E+00 0.709E-03 0.913E-03 0.698E-02
-.899E+00 0.523E+00 0.107E+04 0.894E+00 -.507E+00 -.107E+04 -.116E-01 -.188E-01 -.424E+00 -.292E-03 0.203E-03 0.606E-02
-.247E+01 -.192E+01 0.107E+04 0.244E+01 0.197E+01 -.107E+04 0.336E-01 -.485E-01 -.404E+00 -.351E-03 0.379E-03 0.707E-02
0.454E+01 0.602E+00 0.107E+04 -.452E+01 -.575E+00 -.107E+04 -.398E-01 -.282E-01 -.392E+00 0.111E-02 0.545E-03 0.665E-02
-.545E+00 0.156E+01 0.107E+04 0.522E+00 -.156E+01 -.107E+04 0.241E-01 -.116E-01 -.391E+00 0.575E-03 0.455E-03 0.707E-02
0.234E+01 0.421E+01 0.107E+04 -.233E+01 -.422E+01 -.107E+04 -.103E-01 -.254E-02 -.388E+00 0.101E-02 0.516E-04 0.675E-02
0.112E+01 -.738E+00 0.107E+04 -.111E+01 0.758E+00 -.107E+04 -.368E-02 -.350E-01 -.347E+00 0.156E-03 -.312E-03 0.726E-02
0.284E+01 0.292E+01 0.107E+04 -.276E+01 -.292E+01 -.107E+04 -.966E-01 -.195E-01 -.462E+00 0.186E-03 -.442E-03 0.625E-02
-.426E+01 0.934E+00 0.107E+04 0.423E+01 -.868E+00 -.107E+04 0.572E-01 -.716E-01 -.456E+00 -.112E-02 -.133E-03 0.607E-02
-.837E+00 -.629E+01 0.107E+04 0.852E+00 0.632E+01 -.107E+04 -.545E-02 -.190E-01 -.365E+00 -.729E-03 -.376E-03 0.722E-02
0.664E+00 0.951E+00 0.107E+04 -.658E+00 -.954E+00 -.107E+04 0.600E-02 -.207E-02 -.414E+00 0.293E-03 0.222E-03 0.667E-02
0.240E+01 -.642E+01 0.107E+04 -.238E+01 0.642E+01 -.107E+04 -.219E-01 0.179E-01 -.378E+00 0.371E-03 0.174E-03 0.712E-02
-.277E+01 0.379E+01 0.107E+04 0.279E+01 -.379E+01 -.107E+04 -.121E-01 -.214E-01 -.391E+00 -.102E-02 -.589E-03 0.553E-02
-.786E+00 0.168E+00 0.107E+04 0.784E+00 -.181E+00 -.107E+04 0.149E-02 0.166E-01 -.432E+00 -.131E-03 -.105E-03 0.645E-02
-.221E+01 0.535E+01 0.107E+04 0.214E+01 -.533E+01 -.107E+04 0.916E-01 -.307E-01 -.440E+00 -.173E-03 -.812E-04 0.604E-02
0.313E+00 -.270E+01 0.106E+04 -.292E+00 0.257E+01 -.106E+04 -.187E-01 0.126E+00 -.509E+00 -.594E-03 -.899E-03 0.668E-02
0.882E+01 0.191E+02 -.744E+03 -.874E+01 -.191E+02 0.744E+03 -.770E-01 -.710E-01 0.251E+00 -.652E-04 0.653E-04 0.594E-02
0.166E+02 -.527E+01 -.738E+03 -.166E+02 0.527E+01 0.738E+03 -.948E-02 -.104E-01 0.294E+00 0.681E-03 0.747E-03 0.616E-02
0.119E+02 0.114E+02 -.760E+03 -.120E+02 -.114E+02 0.759E+03 -.871E-02 -.520E-01 0.352E+00 0.114E-02 -.113E-03 0.642E-02
0.289E+01 -.315E+01 -.760E+03 -.293E+01 0.310E+01 0.759E+03 0.209E-01 0.379E-01 0.409E+00 0.781E-03 0.117E-02 0.657E-02
0.265E+01 0.147E+02 -.767E+03 -.261E+01 -.147E+02 0.767E+03 -.445E-01 -.330E-01 0.395E+00 -.420E-03 -.541E-03 0.594E-02
-.463E+01 -.666E+01 -.771E+03 0.461E+01 0.665E+01 0.771E+03 0.292E-01 0.139E-01 0.411E+00 0.699E-04 0.800E-03 0.666E-02
0.319E+01 0.613E+01 -.771E+03 -.319E+01 -.616E+01 0.770E+03 0.307E-02 0.291E-01 0.424E+00 0.419E-03 -.468E-03 0.651E-02
0.699E+01 -.747E+01 -.765E+03 -.697E+01 0.752E+01 0.765E+03 -.269E-01 -.458E-01 0.383E+00 0.343E-03 0.393E-04 0.617E-02
-.168E+02 -.735E+01 -.752E+03 0.168E+02 0.729E+01 0.751E+03 0.184E-01 0.721E-01 0.393E+00 -.691E-03 0.108E-02 0.645E-02
-.962E+01 0.158E+02 -.742E+03 0.970E+01 -.157E+02 0.742E+03 -.597E-01 -.401E-01 0.507E+00 -.108E-02 -.112E-03 0.580E-02
-.331E+01 -.746E+01 -.734E+03 0.327E+01 0.747E+01 0.733E+03 0.434E-01 -.402E-01 0.175E+00 -.767E-03 0.704E-03 0.599E-02
-.104E+02 0.739E+01 -.767E+03 0.104E+02 -.739E+01 0.767E+03 0.621E-01 -.220E-01 0.366E+00 0.860E-05 -.300E-03 0.623E-02
-.670E+01 -.181E+02 -.758E+03 0.671E+01 0.181E+02 0.757E+03 -.117E-01 0.414E-02 0.392E+00 -.362E-03 0.148E-03 0.673E-02
-.142E+01 -.136E+01 -.771E+03 0.137E+01 0.138E+01 0.771E+03 0.401E-01 -.463E-01 0.460E+00 0.409E-03 -.129E-02 0.655E-02
0.470E+01 -.241E+02 -.775E+03 -.469E+01 0.239E+02 0.775E+03 -.245E-01 0.285E+00 -.109E-01 -.476E-04 -.574E-03 0.613E-02
-.448E+01 0.679E+01 -.768E+03 0.450E+01 -.675E+01 0.767E+03 -.347E-02 -.627E-01 0.444E+00 -.412E-03 -.133E-02 0.596E-02
0.131E+02 0.628E+02 -.245E+04 -.126E+02 -.633E+02 0.245E+04 -.445E+00 0.389E+00 0.687E+00 -.568E-03 0.297E-03 0.175E-02
0.294E+02 0.627E+02 -.260E+04 -.293E+02 -.628E+02 0.260E+04 -.847E-01 0.420E-01 0.104E+01 -.241E-03 -.371E-03 0.152E-02
0.744E+02 0.577E+02 -.250E+04 -.749E+02 -.589E+02 0.250E+04 0.525E+00 0.112E+01 0.209E+01 0.395E-03 0.209E-03 0.177E-02
-.108E+02 0.742E+02 -.258E+04 0.108E+02 -.742E+02 0.258E+04 -.214E-02 -.833E-01 0.725E+00 -.542E-03 -.557E-03 0.182E-02
0.254E+02 -.911E+02 -.244E+04 -.249E+02 0.921E+02 0.244E+04 -.574E+00 -.104E+01 0.259E+01 0.157E-04 0.313E-03 0.117E-02
0.142E+02 -.262E+02 -.261E+04 -.143E+02 0.264E+02 0.261E+04 0.934E-01 -.199E+00 0.965E+00 0.345E-04 -.668E-03 0.128E-02
0.550E+02 -.258E+02 -.257E+04 -.556E+02 0.261E+02 0.257E+04 0.506E+00 -.239E+00 0.131E+01 0.361E-03 0.514E-03 0.157E-02
0.768E+01 0.729E+01 -.263E+04 -.772E+01 -.722E+01 0.263E+04 0.305E-01 -.778E-01 0.102E+01 -.220E-03 -.187E-03 0.134E-02
0.129E+02 0.160E+02 -.263E+04 -.129E+02 -.161E+02 0.263E+04 -.794E-02 0.669E-01 0.102E+01 0.615E-03 -.699E-03 0.170E-02
-.685E+01 0.140E+02 -.262E+04 0.669E+01 -.140E+02 0.262E+04 0.140E+00 -.357E-02 0.102E+01 0.630E-03 0.374E-03 0.217E-02
-.314E+02 0.208E+02 -.262E+04 0.314E+02 -.208E+02 0.261E+04 0.364E-01 -.249E-01 0.984E+00 0.167E-03 -.898E-03 0.203E-02
-.843E+02 0.264E+02 -.253E+04 0.843E+02 -.266E+02 0.253E+04 0.632E-01 0.104E+00 0.331E+00 -.438E-03 0.416E-03 0.224E-02
-.184E+02 -.330E+02 -.262E+04 0.184E+02 0.329E+02 0.262E+04 0.263E-01 0.562E-01 0.107E+01 -.746E-04 -.369E-04 0.139E-02
-.470E+02 -.831E+02 -.248E+04 0.473E+02 0.829E+02 0.248E+04 -.250E+00 0.258E+00 0.455E+00 -.356E-03 0.827E-03 0.163E-02
-.312E+01 -.621E+02 -.260E+04 0.331E+01 0.623E+02 0.260E+04 -.191E+00 -.206E+00 0.108E+01 0.258E-03 -.558E-03 0.134E-02
-.459E+02 -.309E+02 -.260E+04 0.459E+02 0.309E+02 0.260E+04 0.250E-01 0.315E-01 0.104E+01 -.125E-04 0.103E-02 0.189E-02
-.220E+02 0.321E+02 -.219E+03 0.224E+02 -.327E+02 0.212E+03 -.462E+00 0.524E+00 0.745E+01 -.370E-04 0.200E-04 -.126E-03
-.216E+02 0.674E+01 -.234E+03 0.222E+02 -.858E+01 0.228E+03 -.710E+00 0.196E+01 0.609E+01 -.279E-04 0.295E-04 -.128E-03
-.170E+02 0.450E+02 -.321E+03 0.217E+02 -.496E+02 0.325E+03 -.487E+01 0.469E+01 -.358E+01 0.110E-04 0.986E-05 -.153E-03
0.143E+02 -.894E+02 -.343E+03 -.139E+02 0.966E+02 0.347E+03 -.546E+00 -.735E+01 -.366E+01 0.245E-04 -.315E-04 -.184E-03
-.110E+03 -.250E+03 -.171E+04 0.115E+03 0.287E+03 0.172E+04 -.432E+01 -.371E+02 -.842E+01 -.131E-03 -.115E-04 -.973E-03
0.163E+03 -.182E+02 -.183E+04 -.191E+03 0.346E+01 0.181E+04 0.290E+02 0.152E+02 0.262E+02 0.143E-03 -.927E-06 -.860E-03
-.174E+03 0.243E+03 -.170E+04 0.190E+03 -.271E+03 0.173E+04 -.165E+02 0.276E+02 -.261E+02 -.199E-03 0.140E-03 -.935E-03
0.269E+03 0.860E+02 -.171E+04 -.315E+03 -.962E+02 0.171E+04 0.461E+02 0.102E+02 -.709E+01 0.258E-04 0.356E-04 -.106E-02
-.132E+03 -.584E+02 -.181E+04 0.134E+03 0.634E+02 0.183E+04 -.118E+01 -.487E+01 -.189E+02 -.120E-03 0.167E-04 -.104E-02
-----------------------------------------------------------------------------------------------
-.463E+02 -.109E+02 0.275E+02 -.142E-12 0.924E-13 0.409E-11 0.463E+02 0.109E+02 -.278E+02 -.290E-03 0.248E-03 0.261E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99182 6.36089 0.03356 -0.001449 0.002581 0.006784
9.60761 8.76187 0.03047 0.002447 0.006292 -0.002935
8.22236 6.36104 0.03751 0.002063 0.006835 0.011167
6.83524 8.76171 0.03751 -0.001710 0.001072 0.023547
12.37800 3.95956 0.03576 -0.003714 0.004111 0.004942
10.99358 1.55966 0.03445 0.005685 -0.002321 0.022376
9.60783 3.96070 0.03394 -0.000319 0.006268 0.016520
2.67653 1.56060 0.02942 0.003581 0.000183 -0.007616
15.15106 8.76168 0.04059 0.004065 0.002815 0.029132
13.76339 6.36140 0.03518 -0.002530 0.007748 -0.000502
12.37740 8.76166 0.03541 0.000031 0.005189 0.005321
5.44993 6.36038 0.03567 0.004816 0.004917 0.014171
8.22129 1.55972 0.03407 -0.001820 0.003272 0.015904
6.83625 3.96024 0.03955 0.005105 0.002710 0.014484
5.44940 1.55938 0.03633 0.000382 -0.000080 0.003265
4.06344 3.95946 0.03616 0.002789 0.002053 -0.001659
12.37800 7.15841 2.33044 -0.004490 0.002532 -0.032838
10.99155 4.75769 2.33262 -0.016895 -0.002795 -0.011508
9.60543 7.16099 2.33263 0.000711 -0.000524 -0.032357
13.76618 4.75846 2.32912 -0.017531 0.000000 -0.062674
10.99197 9.55889 2.33292 0.001349 -0.006330 -0.025689
4.06415 2.35821 2.33108 -0.003599 -0.015753 -0.052496
8.22238 9.56030 2.32587 0.003230 -0.014992 -0.013178
12.38149 2.35727 2.33359 -0.020832 -0.023852 -0.041051
8.21791 4.76088 2.33738 0.018039 -0.006017 -0.023127
6.83216 7.15637 2.33873 0.008264 0.003953 -0.014449
5.44858 4.75874 2.33692 0.011929 -0.005655 -0.058720
15.15307 7.15484 2.33715 0.000618 0.012323 -0.026001
9.60807 2.35734 2.33050 0.005605 -0.013473 -0.015865
13.76388 9.55817 2.33338 -0.001222 0.003392 -0.016009
6.83245 2.35925 2.33525 0.022581 -0.013909 -0.029076
16.53692 9.54931 2.34297 0.002061 -0.009153 0.004806
5.45460 3.15216 4.59098 0.008234 -0.026187 -0.065942
4.05865 5.55001 4.57961 -0.006592 -0.014604 -0.053351
2.67240 3.15000 4.58263 -0.051896 -0.027071 -0.082458
12.37269 5.54867 4.58078 -0.017753 -0.010163 -0.034647
6.83917 0.75555 4.58907 -0.000697 -0.007961 -0.012397
10.99124 7.95108 4.58691 0.004091 -0.001879 -0.013114
4.06226 0.75136 4.58501 -0.003714 -0.000050 -0.011455
13.76375 7.95807 4.58502 -0.002998 0.006857 -0.014708
9.60419 5.54709 4.59406 -0.001581 0.008709 -0.017110
8.22790 3.15185 4.59135 0.018240 -0.010873 -0.017925
6.83542 5.55201 4.59792 0.002819 -0.025600 -0.044829
10.98762 3.15236 4.59376 -0.006649 -0.021402 -0.016947
8.22124 7.95406 4.58737 -0.000940 -0.006167 -0.007083
1.28729 0.75140 4.58485 -0.005541 -0.027412 0.004059
5.45047 7.93608 4.61866 -0.005905 -0.004400 0.008260
9.60696 0.75317 4.58943 0.015031 -0.020649 0.000059
6.85074 3.92244 6.88462 -0.006378 -0.036728 -0.016594
5.45054 1.53640 6.88200 -0.004711 -0.025825 0.037933
4.03871 3.90886 6.83802 -0.037649 -0.034938 -0.067538
8.22045 1.54404 6.90046 0.007289 -0.023043 0.008618
5.44166 6.32840 6.88403 0.018213 -0.025131 -0.009438
15.14109 8.75556 6.88642 -0.009495 -0.014663 0.061216
13.73608 6.35324 6.85042 -0.012557 -0.011673 -0.013930
12.37265 8.75046 6.88133 -0.010276 -0.000794 0.035739
2.67177 1.53515 6.88096 -0.026101 -0.032407 0.026062
12.36572 3.94216 6.88357 -0.016249 -0.005844 0.029805
10.98859 1.54446 6.88395 -0.005654 -0.011818 0.051878
9.60545 3.93831 6.91739 0.005001 -0.000383 0.032845
9.60459 8.74101 6.88105 0.000774 -0.001681 0.031473
8.22860 6.34151 6.89086 0.007565 0.031559 -0.108927
6.84177 8.75054 6.88443 -0.005977 -0.000935 0.057828
10.98639 6.34215 6.88362 -0.013349 0.006487 0.036867
8.56399 3.26133 9.47971 -0.107302 -0.081247 0.130922
8.13492 5.38559 8.94219 -0.132960 0.111119 0.406502
5.51133 4.84006 9.50618 -0.095325 0.073195 0.246226
4.94040 6.29387 9.48358 -0.132190 -0.063367 0.231947
8.03624 5.72543 9.90310 -0.020885 -0.350375 -0.048809
4.85871 5.42775 9.03632 0.168440 0.439104 0.229338
8.52677 3.29540 10.47578 -0.008120 0.152910 -0.381940
6.29240 4.31235 11.09992 0.048065 0.021441 -0.672032
7.73428 4.60185 11.06429 0.416441 0.110495 0.338926
-----------------------------------------------------------------------------------
total drift: -0.000480 0.000013 -0.001878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1308973922 eV
energy without entropy= -455.1304726650 energy(sigma->0) = -455.13075582
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.214 7.203 7.792
6 0.375 0.213 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 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 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 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 7.196 7.833
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.835
32 0.365 0.272 7.197 7.835
33 0.366 0.275 7.198 7.839
34 0.367 0.275 7.201 7.843
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.273 7.198 7.837
47 0.366 0.276 7.188 7.831
48 0.366 0.273 7.199 7.837
49 0.376 0.217 7.219 7.812
50 0.376 0.216 7.203 7.794
51 0.370 0.213 7.218 7.801
52 0.377 0.218 7.201 7.795
53 0.357 0.226 7.195 7.777
54 0.374 0.213 7.208 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.794
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 0.220 7.216 7.814
63 0.374 0.213 7.206 7.794
64 0.376 0.216 7.201 7.793
65 1.131 0.612 0.332 2.076
66 1.109 0.628 0.313 2.050
67 1.133 0.653 0.339 2.126
68 1.168 0.623 0.350 2.142
69 0.151 0.631 0.000 0.782
70 0.148 0.639 0.000 0.787
71 0.150 0.633 0.000 0.783
72 0.153 0.627 0.000 0.780
73 0.521 0.669 0.099 1.289
--------------------------------------------------
tot 29.35 21.34 462.29 512.98
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6184.969
User time (sec): 4938.115
System time (sec): 1246.854
Elapsed time (sec): 6189.305
Maximum memory used (kb): 220784.
Average memory used (kb): N/A
Minor page faults: 186472
Major page faults: 0
Voluntary context switches: 3550