iterations/neb0_image04_iter25_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 09:35:27
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 2.81
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80
27 2.81
13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 20 2.77 19 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.493 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 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 31 2.77
17 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 20 2.77 23 2.77 27 2.77
21 2.77 15 2.80 16 2.80 8 2.81
23 0.244 0.996 0.080- 39 2.77 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 20 2.77 44 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78
23 2.78 12 2.80 3 2.80 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 2.81
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.78 30 2.78
47 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.81
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 21 2.77 33 2.77 40 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 57 2.80 50 2.80 61 2.80
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.82
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.78 49 2.78 52 2.81 60 2.81
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.78
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 35 2.77
18 2.77 58 2.79 59 2.80 60 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77
41 2.78 61 2.79 63 2.79 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.77 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.407 0.235- 57 2.74 35 2.74 33 2.76 50 2.76 58 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.64 47 2.78 43 2.79 62 2.79 49 2.79 55 2.79 54 2.80 51 2.80
34 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 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 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81
41 2.82
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.80
62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.602 0.340 0.326- 71 1.01 66 2.22
66 0.454 0.560 0.307- 69 1.06 65 2.22 62 2.26
67 0.246 0.504 0.327- 70 1.00 68 1.56
68 0.118 0.654 0.326- 70 0.96 67 1.56 53 2.64
69 0.426 0.598 0.341- 66 1.06
70 0.155 0.565 0.311- 68 0.96 67 1.00
71 0.597 0.343 0.361- 65 1.01
72 0.343 0.449 0.383-
73 0.458 0.479 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660201690 0.662495430 0.001126260
0.410318490 0.912549650 0.001024170
0.410398800 0.662502690 0.001261380
0.160269770 0.912546010 0.001252750
0.910285640 0.412391140 0.001204520
0.910368100 0.162456350 0.001147700
0.660366110 0.412506810 0.001133240
0.160153290 0.162550360 0.000993580
0.910320940 0.912538890 0.001357180
0.910168310 0.662538970 0.001188330
0.660155560 0.912529930 0.001191840
0.160361580 0.662438000 0.001195540
0.660336090 0.162450570 0.001138420
0.410389680 0.412466590 0.001329500
0.410329740 0.162422910 0.001225820
0.160333380 0.412386390 0.001222040
0.743709180 0.745549790 0.080243270
0.743693550 0.495525890 0.080301940
0.493482240 0.745833230 0.080320170
0.993924670 0.495603540 0.080219280
0.493665350 0.995581250 0.080324550
0.243777890 0.245655870 0.080280850
0.243775820 0.995752040 0.080068350
0.994053050 0.245571310 0.080359520
0.493273270 0.495871310 0.080476720
0.243575160 0.745328980 0.080520110
0.243616590 0.495645050 0.080489240
0.994208040 0.745144550 0.080473390
0.743853100 0.245554010 0.080232460
0.743739580 0.995481630 0.080333870
0.493356780 0.245760360 0.080408130
0.994310490 0.994569720 0.080653850
0.327810720 0.328359430 0.158069060
0.077062160 0.578069210 0.157653640
0.077095010 0.328138820 0.157800120
0.827063740 0.577927370 0.157700720
0.577538290 0.078721860 0.157974160
0.577326870 0.828121560 0.157896240
0.327302150 0.078263270 0.157830020
0.827057970 0.828833450 0.157833180
0.577445880 0.577706210 0.158151290
0.577987320 0.328290970 0.158058680
0.327403520 0.578296650 0.158291690
0.826883670 0.328380640 0.158142280
0.327325050 0.828461080 0.157904110
0.076983660 0.078324110 0.157816350
0.078383590 0.826541410 0.158985470
0.827254080 0.078497340 0.157981210
0.413643340 0.408591750 0.236954530
0.411598860 0.160103240 0.236848850
0.160770900 0.407180190 0.235377220
0.661022970 0.160891310 0.237516740
0.161261160 0.659129110 0.236926340
0.909759950 0.911920630 0.236991350
0.908125990 0.661730580 0.235782560
0.660329370 0.911378620 0.236825430
0.161072050 0.159975560 0.236820650
0.910093890 0.410600730 0.236906980
0.910711160 0.160896850 0.236903690
0.661298790 0.410177350 0.238069220
0.411125190 0.910390840 0.236819000
0.411965870 0.660435110 0.237236260
0.161449110 0.911369770 0.236921100
0.660713660 0.660523110 0.236902380
0.602284310 0.340404240 0.326476420
0.454235510 0.559690730 0.307283490
0.245550570 0.503520210 0.327125780
0.118136240 0.654299590 0.326110750
0.425540570 0.597773480 0.341371400
0.155091430 0.565449400 0.310987170
0.596610030 0.343059550 0.361086710
0.343126760 0.448552880 0.383153430
0.457950910 0.479142020 0.379597720
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)
0.66020169 0.66249543 0.00112626
0.41031849 0.91254965 0.00102417
0.41039880 0.66250269 0.00126138
0.16026977 0.91254601 0.00125275
0.91028564 0.41239114 0.00120452
0.91036810 0.16245635 0.00114770
0.66036611 0.41250681 0.00113324
0.16015329 0.16255036 0.00099358
0.91032094 0.91253889 0.00135718
0.91016831 0.66253897 0.00118833
0.66015556 0.91252993 0.00119184
0.16036158 0.66243800 0.00119554
0.66033609 0.16245057 0.00113842
0.41038968 0.41246659 0.00132950
0.41032974 0.16242291 0.00122582
0.16033338 0.41238639 0.00122204
0.74370918 0.74554979 0.08024327
0.74369355 0.49552589 0.08030194
0.49348224 0.74583323 0.08032017
0.99392467 0.49560354 0.08021928
0.49366535 0.99558125 0.08032455
0.24377789 0.24565587 0.08028085
0.24377582 0.99575204 0.08006835
0.99405305 0.24557131 0.08035952
0.49327327 0.49587131 0.08047672
0.24357516 0.74532898 0.08052011
0.24361659 0.49564505 0.08048924
0.99420804 0.74514455 0.08047339
0.74385310 0.24555401 0.08023246
0.74373958 0.99548163 0.08033387
0.49335678 0.24576036 0.08040813
0.99431049 0.99456972 0.08065385
0.32781072 0.32835943 0.15806906
0.07706216 0.57806921 0.15765364
0.07709501 0.32813882 0.15780012
0.82706374 0.57792737 0.15770072
0.57753829 0.07872186 0.15797416
0.57732687 0.82812156 0.15789624
0.32730215 0.07826327 0.15783002
0.82705797 0.82883345 0.15783318
0.57744588 0.57770621 0.15815129
0.57798732 0.32829097 0.15805868
0.32740352 0.57829665 0.15829169
0.82688367 0.32838064 0.15814228
0.32732505 0.82846108 0.15790411
0.07698366 0.07832411 0.15781635
0.07838359 0.82654141 0.15898547
0.82725408 0.07849734 0.15798121
0.41364334 0.40859175 0.23695453
0.41159886 0.16010324 0.23684885
0.16077090 0.40718019 0.23537722
0.66102297 0.16089131 0.23751674
0.16126116 0.65912911 0.23692634
0.90975995 0.91192063 0.23699135
0.90812599 0.66173058 0.23578256
0.66032937 0.91137862 0.23682543
0.16107205 0.15997556 0.23682065
0.91009389 0.41060073 0.23690698
0.91071116 0.16089685 0.23690369
0.66129879 0.41017735 0.23806922
0.41112519 0.91039084 0.23681900
0.41196587 0.66043511 0.23723626
0.16144911 0.91136977 0.23692110
0.66071366 0.66052311 0.23690238
0.60228431 0.34040424 0.32647642
0.45423551 0.55969073 0.30728349
0.24555057 0.50352021 0.32712578
0.11813624 0.65429959 0.32611075
0.42554057 0.59777348 0.34137140
0.15509143 0.56544940 0.31098717
0.59661003 0.34305955 0.36108671
0.34312676 0.44855288 0.38315343
0.45795091 0.47914202 0.37959772
position of ions in cartesian coordinates (Angst):
10.99209887 6.36097385 0.03272057
9.60783194 8.76187849 0.02975461
8.22259977 6.36104355 0.03664613
6.83554692 8.76184354 0.03639541
12.37831393 3.95958846 0.03499421
10.99372741 1.55983052 0.03334345
9.60812262 3.96069906 0.03292336
2.67669293 1.56073316 0.02886590
15.15124882 8.76177518 0.03942935
13.76369483 6.36139190 0.03452385
12.37764091 8.76168915 0.03462583
5.45010383 6.36042243 0.03473332
8.22161580 1.55977503 0.03307385
6.83643630 3.96031289 0.03862518
5.44966738 1.55950945 0.03561303
4.06364284 3.95954285 0.03550321
12.37834556 7.15842329 2.33126058
10.99217754 4.75780977 2.33296509
9.60567605 7.16114475 2.33349471
13.76689508 4.75855533 2.33056362
10.99217157 9.55910940 2.33362196
4.06452155 2.35867373 2.33235237
8.22261842 9.56074925 2.32617874
12.38227752 2.35786182 2.33463793
8.21770808 4.76112633 2.33804287
6.83218628 7.15630317 2.33930345
5.44853549 4.75895388 2.33840661
15.15335462 7.15453236 2.33794613
9.60824011 2.35769571 2.33094653
13.76416699 9.55815290 2.33389273
6.83215666 2.35967699 2.33605017
16.53716617 9.54939716 2.34318892
5.45464799 3.15275495 4.59228754
4.05887751 5.55035244 4.58021859
2.67376536 3.15063676 4.58447419
12.37328280 5.54899056 4.58158638
6.83949915 0.75585079 4.58953047
10.99141413 7.95123913 4.58726670
4.06261423 0.75144762 4.58534285
13.76410387 7.95807437 4.58543466
9.60456887 5.54686708 4.59467652
8.22795111 3.15209763 4.59198598
6.83564762 5.55253621 4.59875548
10.98793682 3.15295860 4.59441476
8.22155138 7.95449904 4.58749535
1.28769575 0.75203178 4.58494571
5.45092103 7.93606726 4.61891146
9.60682821 0.75369505 4.58973529
6.85102932 3.92310847 6.88410076
5.45087901 1.53723705 6.88103050
4.03963328 3.90955533 6.83827610
8.22058749 1.54480374 6.90043432
5.44173472 6.32865200 6.88328177
15.14160188 8.75583893 6.88517047
13.73657057 6.35363011 6.85005221
12.37318570 8.75063480 6.88035009
2.67260586 1.53601113 6.88021122
12.36626297 3.94239777 6.88271932
10.98888588 1.54485693 6.88262374
9.60554991 3.93833267 6.91648519
9.60480848 8.74115060 6.88016329
8.22851219 6.34119161 6.89228570
6.84210172 8.75054983 6.88312954
10.98684157 6.34203654 6.88258568
8.56447868 3.26840363 9.48492764
8.13868008 5.37389080 8.92732672
5.51363288 4.83456752 9.50379312
4.93684090 6.28228119 9.47430405
8.03165197 5.73954370 9.91766275
4.85402286 5.42918288 9.03492756
8.51628808 3.29389868 10.49044007
6.29074163 4.30679671 11.13153152
7.73335469 4.60049945 11.02822956
--------------------------------------------------------------------------------------------------------
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 4609 (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) : 0.4227682E+04 (-0.2539314E+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] -14311.224771
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 = 1353.66433455
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405556.44690852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21744772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00275640
eigenvalues EBANDS = 2472.96344405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.68208844 eV
energy without entropy = 4227.67933204 energy(sigma->0) = 4227.68116964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4332422E+04 (-0.3927880E+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] -14311.224771
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 = 1353.66433455
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405556.44690852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21744772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00172757
eigenvalues EBANDS = -1859.45790436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.74028880 eV
energy without entropy = -104.74201637 energy(sigma->0) = -104.74086466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3214978E+03 (-0.3008486E+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] -14311.224771
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 = 1353.66433455
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405556.44690852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21744772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00570202
eigenvalues EBANDS = -2180.95967728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.23808727 eV
energy without entropy = -426.24378929 energy(sigma->0) = -426.23998794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8532923E+01 (-0.8415391E+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] -14311.224771
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 = 1353.66433455
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405556.44690852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21744772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01084386
eigenvalues EBANDS = -2189.49774221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77101035 eV
energy without entropy = -434.78185422 energy(sigma->0) = -434.77462497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.2913890E+00 (-0.2904714E+00)
number of electron 674.0000010 magnetization 69.7870325
augmentation part 188.6811790 magnetization 54.6178418
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14311.224771
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) = 0.99788E+01 rms(broyden)= 0.99784E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433455
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405556.44690852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.21744772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01066881
eigenvalues EBANDS = -2189.78895620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06239940 eV
energy without entropy = -435.07306821 energy(sigma->0) = -435.06595567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.5674868E+02 (-0.1138152E+02)
number of electron 674.0000011 magnetization 66.4538991
augmentation part 198.5110703 magnetization 48.0571975
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.129672 electrons x Angstroem
Tr[quadrupol] -14301.304729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction -0.090296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67945E+01 rms(broyden)= 0.67943E+01
rms(prec ) = 0.69836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56154935
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404809.39754192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.23087609
PAW double counting = 52107.11542716 -50398.29667332
entropy T*S EENTRO = 0.00217445
eigenvalues EBANDS = -2797.95862548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31372313 eV
energy without entropy = -378.31589758 energy(sigma->0) = -378.31444794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) :-0.1191957E+03 (-0.1592306E+02)
number of electron 674.0000010 magnetization 63.3267476
augmentation part 194.3963746 magnetization 52.7465038
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.754938 electrons x Angstroem
Tr[quadrupol] -14324.781176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016674 eV
added-field ion interaction -15.241532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90392E+01 rms(broyden)= 0.90389E+01
rms(prec ) = 0.10091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
1.4169 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.39413240
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405625.46473509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19144123
PAW double counting = 57291.79560104 -55629.08417538
entropy T*S EENTRO = 0.01063983
eigenvalues EBANDS = -2025.78146598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.50947141 eV
energy without entropy = -497.52011124 energy(sigma->0) = -497.51301802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9886
total energy-change (2. order) : 0.1078489E+03 (-0.5996325E+01)
number of electron 674.0000011 magnetization 61.7463064
augmentation part 201.3347675 magnetization 46.3495213
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.637912 electrons x Angstroem
Tr[quadrupol] -14313.107838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011905 eV
added-field ion interaction 12.878874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40701E+01 rms(broyden)= 0.40699E+01
rms(prec ) = 0.49937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
1.8255 0.5802 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51930660
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405031.10272250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19285942
PAW double counting = 60546.62990640 -58919.15340826
entropy T*S EENTRO = -0.00348174
eigenvalues EBANDS = -2510.17212480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.66057433 eV
energy without entropy = -389.65709259 energy(sigma->0) = -389.65941375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.1400654E+03 (-0.5072385E+01)
number of electron 674.0000010 magnetization 59.4630490
augmentation part 196.7847942 magnetization 46.9948865
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.385313 electrons x Angstroem
Tr[quadrupol] -14305.843246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.335279 eV
added-field ion interaction -48.145374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92116E+01 rms(broyden)= 0.92114E+01
rms(prec ) = 0.12822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
2.1987 0.7407 0.3083 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.17168514
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404931.83403745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04192503
PAW double counting = 61320.59666336 -59697.43354298
entropy T*S EENTRO = 0.00202464
eigenvalues EBANDS = -2682.69978211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.72597382 eV
energy without entropy = -529.72799847 energy(sigma->0) = -529.72664871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.1411046E+03 (-0.4141570E+01)
number of electron 674.0000011 magnetization 58.0332377
augmentation part 201.4309005 magnetization 41.3724301
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.848227 electrons x Angstroem
Tr[quadrupol] -14313.990209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021049 eV
added-field ion interaction 4.470947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38773E+01 rms(broyden)= 0.38769E+01
rms(prec ) = 0.42244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.2707 0.7507 0.3915 0.2591 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10223528
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405069.92799611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.35000225
PAW double counting = 62424.78246490 -60811.67834132
entropy T*S EENTRO = 0.00370717
eigenvalues EBANDS = -2450.68257351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62141080 eV
energy without entropy = -388.62511797 energy(sigma->0) = -388.62264652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9824
total energy-change (2. order) : 0.1590345E+02 (-0.8177953E+00)
number of electron 674.0000010 magnetization 57.1075801
augmentation part 201.4346525 magnetization 40.6750465
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.176892 electrons x Angstroem
Tr[quadrupol] -14313.121954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000915 eV
added-field ion interaction 0.404604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17316E+01 rms(broyden)= 0.17315E+01
rms(prec ) = 0.18281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
1.9835 0.7877 0.7877 0.3798 0.2904 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05602673
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405069.28272687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56143174
PAW double counting = 62694.00735931 -61081.71985468
entropy T*S EENTRO = -0.00237033
eigenvalues EBANDS = -2429.76691423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.71795778 eV
energy without entropy = -372.71558744 energy(sigma->0) = -372.71716767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.5000374E+01 (-0.4605766E+00)
number of electron 674.0000011 magnetization 56.0541288
augmentation part 200.9927485 magnetization 39.4745178
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.055296 electrons x Angstroem
Tr[quadrupol] -14312.267934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 0.038505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12375E+01 rms(broyden)= 0.12374E+01
rms(prec ) = 0.13342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.9623 0.8236 0.8236 0.5354 0.3144 0.3144 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69075307
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405071.44553221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14896847
PAW double counting = 62060.58589356 -60439.99556854
entropy T*S EENTRO = -0.00033302
eigenvalues EBANDS = -2437.13160345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71833158 eV
energy without entropy = -377.71799856 energy(sigma->0) = -377.71822057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.3110979E+01 (-0.1536711E+00)
number of electron 674.0000011 magnetization 53.5366195
augmentation part 200.7923511 magnetization 37.2876599
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.006189 electrons x Angstroem
Tr[quadrupol] -14312.625766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.004310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01
rms(prec ) = 0.12862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.0260 0.9496 0.9496 0.7850 0.1090 0.3345 0.3345 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65664616
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405093.03881636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.89812273
PAW double counting = 62034.25051152 -60412.54820938
entropy T*S EENTRO = 0.00042820
eigenvalues EBANDS = -2417.47708402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.82931060 eV
energy without entropy = -380.82973880 energy(sigma->0) = -380.82945333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.3422227E+01 (-0.9141708E-01)
number of electron 674.0000011 magnetization 51.4644265
augmentation part 200.5330445 magnetization 35.4768487
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.084278 electrons x Angstroem
Tr[quadrupol] -14313.852475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 0.444223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.11212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.1234 0.9566 0.9566 0.9782 0.4787 0.1090 0.3673 0.2853 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09635245
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405142.20406557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47668446
PAW double counting = 62144.34582656 -60522.56629468
entropy T*S EENTRO = -0.00743234
eigenvalues EBANDS = -2369.82169904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.25153761 eV
energy without entropy = -384.24410527 energy(sigma->0) = -384.24906016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.2369940E+01 (-0.5349839E-01)
number of electron 674.0000011 magnetization 48.6084395
augmentation part 200.4027755 magnetization 32.6323165
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.093764 electrons x Angstroem
Tr[quadrupol] -14314.569021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 0.494222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81185E+00 rms(broyden)= 0.81183E+00
rms(prec ) = 0.87252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
2.1635 1.0207 1.0207 0.9942 0.5941 0.1090 0.3565 0.3460 0.3131 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14630253
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405170.70380786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.67048489
PAW double counting = 62211.73830455 -60590.52238442
entropy T*S EENTRO = -0.00104295
eigenvalues EBANDS = -2341.37842528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.62147799 eV
energy without entropy = -386.62043504 energy(sigma->0) = -386.62113034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.3873610E+01 (-0.9010476E-01)
number of electron 674.0000010 magnetization 44.0629430
augmentation part 200.3028964 magnetization 28.8141018
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.066873 electrons x Angstroem
Tr[quadrupol] -14315.162006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 0.552007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71700E+00 rms(broyden)= 0.71698E+00
rms(prec ) = 0.74446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.0780 2.0780 1.1026 0.7264 0.7264 0.6424 0.1090 0.3579 0.2963 0.2761
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20421351
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405192.97022197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.24765396
PAW double counting = 62179.53276041 -60558.37245241
entropy T*S EENTRO = -0.00975994
eigenvalues EBANDS = -2320.55637220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.49508808 eV
energy without entropy = -390.48532814 energy(sigma->0) = -390.49183477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.5907952E+01 (-0.2216007E+00)
number of electron 674.0000010 magnetization 39.7886979
augmentation part 200.1514593 magnetization 25.9012462
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.025724 electrons x Angstroem
Tr[quadrupol] -14315.724183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.135588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72045E+00 rms(broyden)= 0.72043E+00
rms(prec ) = 0.77596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
2.5028 2.5028 1.0281 0.7692 0.7692 0.7132 0.1090 0.3481 0.3481 0.3003
0.2605 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78790679
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405214.43703910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91528467
PAW double counting = 61980.23877582 -60357.39823412
entropy T*S EENTRO = -0.01199760
eigenvalues EBANDS = -2302.92682681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.40303981 eV
energy without entropy = -396.39104220 energy(sigma->0) = -396.39904060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.4358004E+01 (-0.1924006E+00)
number of electron 674.0000010 magnetization 37.1270422
augmentation part 200.0977072 magnetization 24.7986261
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.010673 electrons x Angstroem
Tr[quadrupol] -14315.915284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.342849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66011E+00 rms(broyden)= 0.66010E+00
rms(prec ) = 0.71166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.6708 2.6708 0.8964 0.8964 0.7733 0.7733 0.3955 0.3955 0.1090 0.3018
0.2904 0.2417 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30948534
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405219.47156910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.37212674
PAW double counting = 61785.09755906 -60160.49342957
entropy T*S EENTRO = -0.02001920
eigenvalues EBANDS = -2300.98428781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76104400 eV
energy without entropy = -400.74102480 energy(sigma->0) = -400.75437093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.2517875E+01 (-0.7403252E-01)
number of electron 674.0000010 magnetization 33.9287118
augmentation part 200.1008431 magnetization 22.7401203
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013670 electrons x Angstroem
Tr[quadrupol] -14315.972951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.520698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62528E+00 rms(broyden)= 0.62528E+00
rms(prec ) = 0.66604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
3.2051 2.4593 0.9769 0.9769 0.6916 0.6916 0.4984 0.4984 0.1090 0.3317
0.2932 0.2727 0.2118 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13163410
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405214.86358045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63683585
PAW double counting = 61723.89864720 -60098.83251303
entropy T*S EENTRO = -0.02063718
eigenvalues EBANDS = -2306.65839608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.27891905 eV
energy without entropy = -403.25828187 energy(sigma->0) = -403.27203999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.2591752E+01 (-0.8360148E-01)
number of electron 674.0000010 magnetization 28.3592526
augmentation part 200.0709952 magnetization 18.3523742
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.013054 electrons x Angstroem
Tr[quadrupol] -14316.002334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.536174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57092E+00 rms(broyden)= 0.57092E+00
rms(prec ) = 0.61386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
4.7799 2.1905 1.2230 1.2230 0.7713 0.7713 0.7969 0.6040 0.1090 0.3590
0.3199 0.3099 0.2577 0.2113 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11615920
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405208.07720179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.69120265
PAW double counting = 61700.99310255 -60075.95025650
entropy T*S EENTRO = -0.01255904
eigenvalues EBANDS = -2314.06020866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.87067105 eV
energy without entropy = -405.85811201 energy(sigma->0) = -405.86648470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12728
total energy-change (2. order) :-0.3538675E+01 (-0.1741230E+00)
number of electron 674.0000010 magnetization 22.4792862
augmentation part 200.0253784 magnetization 14.4136799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003715 electrons x Angstroem
Tr[quadrupol] -14316.042943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.141508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50862E+00 rms(broyden)= 0.50861E+00
rms(prec ) = 0.55798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
7.4828 2.0868 1.4439 1.4439 0.7955 0.7955 0.8576 0.5523 0.4514 0.1090
0.3371 0.3371 0.2817 0.2588 0.2103 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79384487
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405192.91996224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.74013148
PAW double counting = 61726.72008201 -60102.52992959
entropy T*S EENTRO = -0.02120086
eigenvalues EBANDS = -2329.62140221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40934601 eV
energy without entropy = -409.38814515 energy(sigma->0) = -409.40227905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12529
total energy-change (2. order) :-0.2784551E+01 (-0.1361378E+00)
number of electron 674.0000010 magnetization 20.6165090
augmentation part 200.0370657 magnetization 15.3845853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.039365 electrons x Angstroem
Tr[quadrupol] -14315.744513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.381992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57687E+00 rms(broyden)= 0.57685E+00
rms(prec ) = 0.61239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
7.8517 2.0926 1.4924 1.4924 0.8055 0.8055 0.8350 0.5690 0.4510 0.3391
0.3391 0.1090 0.2760 0.2615 0.2098 0.1972 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03428394
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405165.37414261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19476156
PAW double counting = 61717.89402610 -60094.37618615
entropy T*S EENTRO = -0.02936218
eigenvalues EBANDS = -2357.96636775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19389654 eV
energy without entropy = -412.16453435 energy(sigma->0) = -412.18410914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.1199665E+01 (-0.1208778E-01)
number of electron 674.0000010 magnetization 20.8262483
augmentation part 200.0383203 magnetization 16.5263670
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052614 electrons x Angstroem
Tr[quadrupol] -14315.475197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 1.847124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57056E+00 rms(broyden)= 0.57056E+00
rms(prec ) = 0.60444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
7.7101 2.0829 1.4751 1.4751 0.8001 0.8001 0.8357 0.2889 0.5463 0.4914
0.1090 0.3428 0.3428 0.2704 0.2704 0.2250 0.2119 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49938087
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405151.65122357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96010954
PAW double counting = 61697.40170195 -60073.95989286
entropy T*S EENTRO = -0.02338401
eigenvalues EBANDS = -2372.04934445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39356198 eV
energy without entropy = -413.37017797 energy(sigma->0) = -413.38576731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.1261827E+00 (-0.1814746E-02)
number of electron 674.0000010 magnetization 21.2423859
augmentation part 200.0418595 magnetization 16.8355832
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051869 electrons x Angstroem
Tr[quadrupol] -14315.494343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 1.820966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56789E+00 rms(broyden)= 0.56789E+00
rms(prec ) = 0.60122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
7.6566 2.0844 1.4738 1.4738 0.7997 0.7997 0.8324 0.4794 0.5339 0.5059
0.3434 0.3434 0.1090 0.2699 0.2699 0.2156 0.2156 0.1909 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47322516
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405153.02806445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83896163
PAW double counting = 61700.05625493 -60076.61453912
entropy T*S EENTRO = -0.02451912
eigenvalues EBANDS = -2370.65015422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51974464 eV
energy without entropy = -413.49522553 energy(sigma->0) = -413.51157160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.6748316E-01 (-0.4532030E-03)
number of electron 674.0000010 magnetization 21.5834195
augmentation part 200.0423813 magnetization 16.9529720
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051688 electrons x Angstroem
Tr[quadrupol] -14315.526810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.814610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55911E+00 rms(broyden)= 0.55911E+00
rms(prec ) = 0.59056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
7.6041 2.0881 1.4804 1.4804 0.8192 0.8012 0.8012 0.8258 0.5470 0.4799
0.1090 0.3413 0.3413 0.2481 0.2481 0.2743 0.2635 0.2086 0.2086 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46686958
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405154.82140611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91056234
PAW double counting = 61702.64147125 -60079.17598343
entropy T*S EENTRO = -0.02656716
eigenvalues EBANDS = -2368.87629850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45226148 eV
energy without entropy = -413.42569432 energy(sigma->0) = -413.44340576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) : 0.2874096E-01 (-0.1957984E-03)
number of electron 674.0000010 magnetization 25.8716224
augmentation part 200.0418662 magnetization 21.0565044
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051666 electrons x Angstroem
Tr[quadrupol] -14315.534974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.813846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55447E+00 rms(broyden)= 0.55447E+00
rms(prec ) = 0.58593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
7.2468 3.1335 2.0832 1.5554 1.5554 0.8141 0.8141 0.7566 0.5792 0.5792
0.5917 0.1090 0.4207 0.3392 0.3392 0.2758 0.2758 0.2502 0.2108 0.1940
0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46610586
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405155.34682665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94401720
PAW double counting = 61703.45409220 -60079.97658883
entropy T*S EENTRO = -0.02798038
eigenvalues EBANDS = -2368.36543045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42352052 eV
energy without entropy = -413.39554013 energy(sigma->0) = -413.41419372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15982
total energy-change (2. order) : 0.2531846E+00 (-0.9658137E-02)
number of electron 674.0000010 magnetization 30.6678184
augmentation part 200.0628128 magnetization 23.4099272
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046573 electrons x Angstroem
Tr[quadrupol] -14315.532991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.635062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49838E+00 rms(broyden)= 0.49837E+00
rms(prec ) = 0.53392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
7.2788 5.8280 1.9666 1.6321 1.6321 0.8555 0.8555 0.7055 0.7055 0.6530
0.6530 0.6255 0.1090 0.3567 0.3567 0.2997 0.2997 0.2581 0.2557 0.2106
0.1943 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28733579
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405157.03823305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34542120
PAW double counting = 61726.93659801 -60103.60932374
entropy T*S EENTRO = -0.02518451
eigenvalues EBANDS = -2366.49604014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17033590 eV
energy without entropy = -413.14515139 energy(sigma->0) = -413.16194106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16940
total energy-change (2. order) : 0.4149340E+00 (-0.1678227E-01)
number of electron 674.0000010 magnetization 33.7174143
augmentation part 200.0915553 magnetization 24.3922652
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051179 electrons x Angstroem
Tr[quadrupol] -14315.325252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 1.796764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55616E+00 rms(broyden)= 0.55614E+00
rms(prec ) = 0.57547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
7.0722 7.0497 1.7913 1.7913 1.6453 0.8867 0.8867 0.7359 0.7359 0.6724
0.6724 0.5879 0.1090 0.3591 0.3591 0.3018 0.3018 0.2627 0.2584 0.1942
0.2100 0.2087 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44902556
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405149.22068635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14824097
PAW double counting = 61765.65865511 -60142.58778107
entropy T*S EENTRO = -0.00881301
eigenvalues EBANDS = -2374.62313368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75540192 eV
energy without entropy = -412.74658891 energy(sigma->0) = -412.75246425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14736
total energy-change (2. order) : 0.3265583E+00 (-0.4472448E-02)
number of electron 674.0000010 magnetization 27.6702716
augmentation part 200.1038795 magnetization 17.6937419
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.047559 electrons x Angstroem
Tr[quadrupol] -14315.232705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.669663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66766E+00 rms(broyden)= 0.66766E+00
rms(prec ) = 0.68091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
8.0270 4.1393 2.0329 1.6025 1.6025 0.8682 0.8537 0.8537 0.7231 0.7231
0.6716 0.6716 0.6253 0.1090 0.3598 0.3598 0.3052 0.3052 0.2716 0.2564
0.2401 0.2107 0.1943 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32193486
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405146.22582540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70138932
PAW double counting = 61800.66994260 -60177.83814967
entropy T*S EENTRO = -0.00286210
eigenvalues EBANDS = -2377.48436378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42884363 eV
energy without entropy = -412.42598153 energy(sigma->0) = -412.42788960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16025
total energy-change (2. order) :-0.1111143E+01 (-0.1160267E-01)
number of electron 674.0000010 magnetization 18.7169508
augmentation part 200.0822334 magnetization 10.2761360
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068019 electrons x Angstroem
Tr[quadrupol] -14315.216794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 2.387950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49333E+00 rms(broyden)= 0.49332E+00
rms(prec ) = 0.50600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
10.2788 2.5860 2.5860 2.0700 1.6190 1.6190 0.8976 0.8976 0.7790 0.7790
0.6462 0.6462 0.6096 0.4504 0.1090 0.3530 0.3530 0.3106 0.2895 0.2573
0.2529 0.1943 0.2107 0.2097 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04015278
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405142.16953422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20695812
PAW double counting = 61732.94383539 -60109.66816846
entropy T*S EENTRO = -0.01146498
eigenvalues EBANDS = -2382.31085582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53998666 eV
energy without entropy = -413.52852168 energy(sigma->0) = -413.53616500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17554
total energy-change (2. order) :-0.2890215E+00 (-0.2910747E-01)
number of electron 674.0000010 magnetization 9.3145348
augmentation part 200.0331137 magnetization 5.1981080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.111257 electrons x Angstroem
Tr[quadrupol] -14314.777414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 3.905921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56687E+00 rms(broyden)= 0.56684E+00
rms(prec ) = 0.57189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
13.9296 2.9488 2.9488 2.0097 1.7015 1.7015 1.0231 1.0231 0.7676 0.7676
0.6017 0.6017 0.5770 0.5770 0.1090 0.3759 0.3321 0.3321 0.2850 0.2850
0.2538 0.2538 0.2106 0.1943 0.1715 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55789672
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405119.23602753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47515232
PAW double counting = 61665.44267649 -60042.01593241
entropy T*S EENTRO = -0.02545685
eigenvalues EBANDS = -2406.45640742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82900813 eV
energy without entropy = -413.80355128 energy(sigma->0) = -413.82052252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17362
total energy-change (2. order) :-0.6957424E+00 (-0.2994458E-01)
number of electron 674.0000010 magnetization 5.0317917
augmentation part 200.0614374 magnetization 3.6340000
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.162207 electrons x Angstroem
Tr[quadrupol] -14313.884527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 4.726718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36024E+00 rms(broyden)= 0.36021E+00
rms(prec ) = 0.36610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
15.2287 2.9659 2.9659 2.0149 1.6830 1.6830 1.0394 1.0394 0.7623 0.7623
0.6021 0.6021 0.5736 0.5736 0.3828 0.1090 0.3309 0.3309 0.2744 0.2744
0.2487 0.2355 0.2355 0.1715 0.1943 0.2112 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37828614
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405082.23711778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40157234
PAW double counting = 61653.73834023 -60031.13798913
entropy T*S EENTRO = 0.01832344
eigenvalues EBANDS = -2443.11525626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52475048 eV
energy without entropy = -414.54307392 energy(sigma->0) = -414.53085830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15156
total energy-change (2. order) :-0.8460173E+00 (-0.5920029E-02)
number of electron 674.0000010 magnetization 5.2570776
augmentation part 200.0985652 magnetization 4.4366461
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.178054 electrons x Angstroem
Tr[quadrupol] -14313.436299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction 4.657247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24159E+00 rms(broyden)= 0.24158E+00
rms(prec ) = 0.24997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
15.0386 2.9802 2.9802 1.9995 1.6728 1.6728 1.0282 1.0282 0.7503 0.7503
0.6244 0.6244 0.5708 0.5708 0.3677 0.3677 0.1090 0.3750 0.3326 0.3326
0.2873 0.2873 0.2551 0.2520 0.2106 0.1715 0.1943 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30865758
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405064.48559716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42893774
PAW double counting = 61645.23261513 -60022.89338390
entropy T*S EENTRO = 0.00602301
eigenvalues EBANDS = -2460.39711072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37076777 eV
energy without entropy = -415.37679078 energy(sigma->0) = -415.37277544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.8278975E-01 (-0.4144675E-03)
number of electron 674.0000010 magnetization 6.2168439
augmentation part 200.1047318 magnetization 5.3873068
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.174158 electrons x Angstroem
Tr[quadrupol] -14313.329488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000887 eV
added-field ion interaction 4.555352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22313E+00 rms(broyden)= 0.22313E+00
rms(prec ) = 0.23157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
15.5346 3.1506 3.1506 1.8199 1.8199 1.7283 1.1094 1.1094 0.8205 0.8205
0.7725 0.7725 0.5653 0.5653 0.5837 0.5837 0.1090 0.3724 0.3367 0.3367
0.2946 0.2946 0.2559 0.2514 0.2311 0.2107 0.1715 0.1943 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20680239
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405060.82659955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34263159
PAW double counting = 61655.36689576 -60033.05750824
entropy T*S EENTRO = 0.00637144
eigenvalues EBANDS = -2463.92124144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45355752 eV
energy without entropy = -415.45992896 energy(sigma->0) = -415.45568133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13957
total energy-change (2. order) :-0.1911242E+00 (-0.2213017E-02)
number of electron 674.0000010 magnetization 4.3036226
augmentation part 200.1204543 magnetization 3.3759646
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.173301 electrons x Angstroem
Tr[quadrupol] -14312.898568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction 4.015856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23570E+00 rms(broyden)= 0.23569E+00
rms(prec ) = 0.25095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
18.4376 3.0523 3.0523 2.1896 2.1896 1.4250 1.3634 1.3634 0.7912 0.7912
0.8009 0.8009 0.6248 0.5248 0.5248 0.4740 0.4740 0.1090 0.3520 0.3520
0.3119 0.2950 0.2878 0.2561 0.2514 0.2107 0.1943 0.1902 0.1715 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66731462
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405046.86368025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09049183
PAW double counting = 61701.00566327 -60079.01615853
entropy T*S EENTRO = 0.00902331
eigenvalues EBANDS = -2476.96642654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64468175 eV
energy without entropy = -415.65370506 energy(sigma->0) = -415.64768952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14818
total energy-change (2. order) :-0.2580229E+00 (-0.3570814E-02)
number of electron 674.0000010 magnetization 0.8873080
augmentation part 200.1797534 magnetization 0.3439035
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.195495 electrons x Angstroem
Tr[quadrupol] -14311.885862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction 3.363589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15005E+00 rms(broyden)= 0.15005E+00
rms(prec ) = 0.16949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
21.9337 2.8109 2.8109 2.3843 2.3843 1.3856 1.3856 1.4355 0.8680 0.8680
0.7421 0.7421 0.6053 0.6053 0.5944 0.5587 0.5587 0.1090 0.3708 0.3425
0.3425 0.3008 0.2982 0.2734 0.2546 0.2524 0.2107 0.1943 0.1906 0.1715
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01480901
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -405009.93381597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53969840
PAW double counting = 61758.44708507 -60137.27072231
entropy T*S EENTRO = 0.00264340
eigenvalues EBANDS = -2512.13149284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90270469 eV
energy without entropy = -415.90534809 energy(sigma->0) = -415.90358582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14677
total energy-change (2. order) :-0.9186560E-01 (-0.3623393E-02)
number of electron 674.0000010 magnetization -0.1218005
augmentation part 200.2252210 magnetization 0.0666856
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.218145 electrons x Angstroem
Tr[quadrupol] -14311.164486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction 1.800692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15214E+00 rms(broyden)= 0.15214E+00
rms(prec ) = 0.16607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
22.7722 2.7649 2.7649 2.4339 2.4339 1.5486 1.3658 1.3658 0.9127 0.9127
0.7565 0.7565 0.6808 0.6808 0.5625 0.5206 0.5206 0.1090 0.3881 0.3485
0.3485 0.3307 0.2943 0.2943 0.2547 0.2547 0.2443 0.2107 0.1943 0.1908
0.1716 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45163761
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404984.49795821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24762062
PAW double counting = 61751.82959602 -60130.93365861
entropy T*S EENTRO = 0.00080462
eigenvalues EBANDS = -2535.52170288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99457029 eV
energy without entropy = -415.99537491 energy(sigma->0) = -415.99483850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.1444629E+00 (-0.7969012E-03)
number of electron 674.0000010 magnetization 0.7395294
augmentation part 200.2287583 magnetization 1.1262351
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.221563 electrons x Angstroem
Tr[quadrupol] -14310.713939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction -0.154284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13651E+00 rms(broyden)= 0.13651E+00
rms(prec ) = 0.14147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
22.6168 2.7873 2.7873 2.4996 2.4996 1.6490 1.3823 1.3823 0.8933 0.8933
0.7748 0.7748 0.7360 0.7360 0.5518 0.5518 0.4839 0.4839 0.4402 0.1090
0.3541 0.3541 0.3044 0.3044 0.2926 0.2595 0.2540 0.2507 0.2107 0.1943
0.1908 0.1715 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49661759
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404972.98576652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04612208
PAW double counting = 61747.23393621 -60126.27738536
entropy T*S EENTRO = 0.00275415
eigenvalues EBANDS = -2545.08440184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13903314 eV
energy without entropy = -416.14178729 energy(sigma->0) = -416.13995119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12720
total energy-change (2. order) :-0.3211208E+00 (-0.1499356E-02)
number of electron 674.0000010 magnetization 1.0584389
augmentation part 200.2087011 magnetization 1.2547381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.239402 electrons x Angstroem
Tr[quadrupol] -14310.938712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction 9.119032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77434E-01 rms(broyden)= 0.77431E-01
rms(prec ) = 0.82396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
22.8541 2.8078 2.8078 2.6800 2.6800 1.5369 1.4104 1.4104 0.9249 0.8417
0.8417 0.7830 0.7830 0.7792 0.7792 0.5133 0.5133 0.5252 0.5252 0.1090
0.3580 0.3580 0.3385 0.3088 0.2946 0.2882 0.2543 0.2543 0.2449 0.2107
0.1943 0.1908 0.1715 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76969252
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404965.58237595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73103066
PAW double counting = 61758.99333676 -60137.85962820
entropy T*S EENTRO = 0.00031936
eigenvalues EBANDS = -2561.94161969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46015398 eV
energy without entropy = -416.46047334 energy(sigma->0) = -416.46026043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12970
total energy-change (2. order) :-0.1413299E+00 (-0.1734415E-02)
number of electron 674.0000010 magnetization 0.7581251
augmentation part 200.2050709 magnetization 0.8674534
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.248657 electrons x Angstroem
Tr[quadrupol] -14310.728729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction 13.181083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90969E-01 rms(broyden)= 0.90968E-01
rms(prec ) = 0.10195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.0508 2.8099 2.8099 2.6732 2.6732 1.3927 1.3927 1.3188 1.3188 0.8456
0.8456 0.7601 0.7601 0.7775 0.7775 0.5638 0.5638 0.5140 0.5140 0.1090
0.3700 0.3700 0.3310 0.3310 0.2954 0.2954 0.2583 0.2542 0.2504 0.2107
0.2280 0.1943 0.1908 0.1715 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.83161216
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404952.95390671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55744759
PAW double counting = 61766.02107197 -60144.78143958
entropy T*S EENTRO = -0.00152679
eigenvalues EBANDS = -2578.70383304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60148386 eV
energy without entropy = -416.59995707 energy(sigma->0) = -416.60097493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.1037225E-01 (-0.4803689E-03)
number of electron 674.0000010 magnetization 0.4821708
augmentation part 200.2080329 magnetization 0.6318008
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.249347 electrons x Angstroem
Tr[quadrupol] -14310.583351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001819 eV
added-field ion interaction 14.705582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76154E-01 rms(broyden)= 0.76153E-01
rms(prec ) = 0.84216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
23.1418 2.8117 2.8117 2.7292 2.0260 2.0260 1.7319 1.2195 1.2195 0.8803
0.8803 0.7579 0.7579 0.8080 0.8080 0.6347 0.5127 0.5127 0.5424 0.5424
0.1090 0.3768 0.3453 0.3453 0.3000 0.3000 0.2829 0.2566 0.2523 0.2465
0.2107 0.1943 0.1908 0.1715 0.1703 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35610119
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404946.24729062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52397037
PAW double counting = 61759.45399800 -60138.14466290
entropy T*S EENTRO = -0.00084696
eigenvalues EBANDS = -2586.98221573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61185612 eV
energy without entropy = -416.61100916 energy(sigma->0) = -416.61157380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.8179841E-01 (-0.5904925E-03)
number of electron 674.0000010 magnetization 0.3090180
augmentation part 200.2088804 magnetization 0.4830292
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.240607 electrons x Angstroem
Tr[quadrupol] -14310.418965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 14.908008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55681E-01 rms(broyden)= 0.55681E-01
rms(prec ) = 0.58835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
23.1357 2.8111 2.8111 3.0717 2.6026 2.6026 1.3118 1.3118 1.3127 0.9113
0.9113 0.7787 0.7787 0.8361 0.8361 0.6796 0.5716 0.5716 0.5146 0.5146
0.1090 0.3960 0.3516 0.3516 0.3225 0.2967 0.2967 0.2782 0.2561 0.2519
0.2460 0.2107 0.1943 0.1908 0.1715 0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55865167
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404940.97799723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44570234
PAW double counting = 61744.87972060 -60123.41771612
entropy T*S EENTRO = -0.00102545
eigenvalues EBANDS = -2592.61008089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69365453 eV
energy without entropy = -416.69262907 energy(sigma->0) = -416.69331271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12872
total energy-change (2. order) :-0.1202895E+00 (-0.1582706E-02)
number of electron 674.0000010 magnetization 0.2666185
augmentation part 200.1950506 magnetization 0.4054395
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.217769 electrons x Angstroem
Tr[quadrupol] -14310.081602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction 12.843249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46984E-01 rms(broyden)= 0.46983E-01
rms(prec ) = 0.48959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
23.1748 3.5661 2.8156 2.8156 2.7956 2.7956 1.4183 1.4183 1.3039 0.9690
0.9690 0.7770 0.7770 0.8228 0.8228 0.6257 0.6257 0.6164 0.5125 0.5125
0.5159 0.1090 0.3783 0.3469 0.3469 0.3034 0.3034 0.2913 0.2734 0.2107
0.2556 0.2522 0.2442 0.1943 0.1908 0.1715 0.1704 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.49419947
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404934.46783624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36988977
PAW double counting = 61722.62774698 -60100.82872524
entropy T*S EENTRO = -0.00047547
eigenvalues EBANDS = -2597.43783387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81394406 eV
energy without entropy = -416.81346859 energy(sigma->0) = -416.81378557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12217
total energy-change (2. order) :-0.6284514E-01 (-0.9956192E-03)
number of electron 674.0000010 magnetization 0.5167885
augmentation part 200.1910420 magnetization 0.6120636
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205800 electrons x Angstroem
Tr[quadrupol] -14309.775373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001239 eV
added-field ion interaction 11.523299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56970E-01 rms(broyden)= 0.56969E-01
rms(prec ) = 0.63327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
22.9300 5.1159 2.8124 2.8124 2.5183 2.5183 1.4955 1.4955 1.4733 1.0498
1.0498 0.8543 0.8543 0.7672 0.7672 0.6771 0.6771 0.5665 0.5665 0.5094
0.5094 0.4247 0.1090 0.3558 0.3558 0.3281 0.3205 0.2932 0.2932 0.2667
0.2564 0.2517 0.2439 0.2107 0.1943 0.1908 0.1715 0.1704 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17439758
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404927.07606713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31814840
PAW double counting = 61718.52537688 -60096.61399771
entropy T*S EENTRO = -0.00045300
eigenvalues EBANDS = -2603.63328477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87678920 eV
energy without entropy = -416.87633620 energy(sigma->0) = -416.87663820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.3268536E-01 (-0.9290507E-03)
number of electron 674.0000010 magnetization 0.5532693
augmentation part 200.1985775 magnetization 0.5515580
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.192959 electrons x Angstroem
Tr[quadrupol] -14309.372102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction 9.652861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48853E-01 rms(broyden)= 0.48853E-01
rms(prec ) = 0.55770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
22.7636 6.7929 2.8058 2.8058 2.3889 2.3889 2.1970 1.3226 1.3226 1.1487
1.1487 0.8799 0.8799 0.7714 0.7714 0.6975 0.6975 0.5863 0.5863 0.5098
0.5098 0.5494 0.1090 0.3869 0.3487 0.3487 0.3331 0.2998 0.2998 0.2899
0.2650 0.2557 0.2522 0.2438 0.2107 0.1943 0.1908 0.1715 0.1704 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.30410950
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404916.17783510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24371002
PAW double counting = 61733.31043943 -60111.52890229
entropy T*S EENTRO = -0.00042495
eigenvalues EBANDS = -2612.48966172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90947456 eV
energy without entropy = -416.90904961 energy(sigma->0) = -416.90933291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.8743963E-01 (-0.5445932E-03)
number of electron 674.0000010 magnetization 0.3878476
augmentation part 200.2074909 magnetization 0.3378179
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.180963 electrons x Angstroem
Tr[quadrupol] -14309.105553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction 8.512813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30831E-01 rms(broyden)= 0.30830E-01
rms(prec ) = 0.32140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
22.8824 7.9927 2.8073 2.8073 2.5195 2.5195 2.3266 1.1984 1.1984 1.2088
1.2088 0.8981 0.8981 0.7712 0.7712 0.7200 0.7200 0.6014 0.6014 0.5156
0.5156 0.5666 0.4422 0.1090 0.3689 0.3463 0.3463 0.3063 0.3063 0.2916
0.2916 0.2107 0.2586 0.2572 0.2521 0.2439 0.1943 0.1908 0.1715 0.1704
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16419311
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.31162330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11012548
PAW double counting = 61745.69571155 -60124.09651955
entropy T*S EENTRO = -0.00072086
eigenvalues EBANDS = -2618.98717117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99691419 eV
energy without entropy = -416.99619333 energy(sigma->0) = -416.99667391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.8654931E-01 (-0.1821032E-03)
number of electron 674.0000010 magnetization 0.1904081
augmentation part 200.2105854 magnetization 0.1442860
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.171191 electrons x Angstroem
Tr[quadrupol] -14308.957582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000857 eV
added-field ion interaction 7.542376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19390E-01 rms(broyden)= 0.19389E-01
rms(prec ) = 0.19860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
23.1776 8.8244 2.8124 2.8124 2.5522 2.5522 2.3835 1.2172 1.2172 1.1066
1.1066 1.0892 0.8561 0.8561 0.7695 0.7695 0.6839 0.6839 0.6605 0.5611
0.5611 0.5143 0.5143 0.1090 0.3949 0.3533 0.3533 0.3333 0.3114 0.2947
0.2947 0.2107 0.2704 0.2591 0.2531 0.2531 0.2432 0.1943 0.1908 0.1715
0.1704 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19385603
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404904.53603988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00579341
PAW double counting = 61749.10646295 -60127.58206379
entropy T*S EENTRO = -0.00065174
eigenvalues EBANDS = -2621.69991101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08346350 eV
energy without entropy = -417.08281176 energy(sigma->0) = -417.08324625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.5166551E-01 (-0.4773244E-04)
number of electron 674.0000010 magnetization -0.0501939
augmentation part 200.2110616 magnetization -0.0707226
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.164688 electrons x Angstroem
Tr[quadrupol] -14308.905379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction 6.764485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10174E-01 rms(broyden)= 0.10174E-01
rms(prec ) = 0.10637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
23.4182 9.8409 2.8167 2.8167 2.5191 2.5191 2.4116 1.4002 1.4002 1.2149
1.1048 1.1048 0.7700 0.7700 0.8026 0.8026 0.7576 0.7576 0.6422 0.6015
0.6015 0.5137 0.5137 0.5000 0.1090 0.3830 0.3493 0.3493 0.3300 0.3011
0.3011 0.2906 0.2107 0.2684 0.2559 0.2516 0.2432 0.2465 0.1943 0.1908
0.1715 0.1704 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.41602919
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404903.98499610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95823901
PAW double counting = 61747.54382364 -60126.01913897
entropy T*S EENTRO = -0.00073773
eigenvalues EBANDS = -2621.47743860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13512902 eV
energy without entropy = -417.13439129 energy(sigma->0) = -417.13488311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.4380694E-01 (-0.3218918E-04)
number of electron 674.0000010 magnetization -0.0390513
augmentation part 200.2103552 magnetization -0.0162139
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.157369 electrons x Angstroem
Tr[quadrupol] -14308.873939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction 5.994342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99479E-02 rms(broyden)= 0.99475E-02
rms(prec ) = 0.10406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
23.3522 10.8761 2.8166 2.8166 2.5724 2.5724 2.4481 1.5399 1.5399 1.1342
1.1342 1.1783 0.8845 0.8845 0.7687 0.7687 0.7343 0.7343 0.6565 0.6565
0.6085 0.6085 0.5134 0.5134 0.1090 0.3986 0.3625 0.3488 0.3488 0.3200
0.2982 0.2982 0.2898 0.2107 0.2656 0.2562 0.2517 0.2441 0.2421 0.1943
0.1908 0.1715 0.1704 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64595519
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404904.16562334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92247388
PAW double counting = 61746.01191867 -60124.48240302
entropy T*S EENTRO = -0.00066229
eigenvalues EBANDS = -2620.53968560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17893596 eV
energy without entropy = -417.17827367 energy(sigma->0) = -417.17871519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.2567615E-01 (-0.1373636E-04)
number of electron 674.0000010 magnetization 0.0082974
augmentation part 200.2098547 magnetization 0.0255986
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.148957 electrons x Angstroem
Tr[quadrupol] -14308.850832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction 5.229469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91983E-02 rms(broyden)= 0.91980E-02
rms(prec ) = 0.11180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
23.1489 11.2931 2.8105 2.8105 2.5083 2.5083 1.6627 1.6627 1.3888 0.9205
0.9205 0.8167 0.8167 0.7018 0.7018 0.4904 0.4904 0.6087 0.5965 0.5965
0.4953 0.3956 0.1282 0.3476 0.3476 0.3389 0.1654 0.1717 0.1704 0.1907
0.1943 0.2107 0.3038 0.3061 0.2854 0.2663 0.2538 0.2538 0.2397 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88115801
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404904.67438681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90311909
PAW double counting = 61747.92002018 -60126.41141900
entropy T*S EENTRO = -0.00079632
eigenvalues EBANDS = -2619.25139779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20461210 eV
energy without entropy = -417.20381578 energy(sigma->0) = -417.20434666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9909
total energy-change (2. order) :-0.4255594E-02 (-0.7382352E-05)
number of electron 674.0000010 magnetization -0.0296988
augmentation part 200.2075558 magnetization -0.0246696
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.145534 electrons x Angstroem
Tr[quadrupol] -14308.874115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction 5.109289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35354E-02 rms(broyden)= 0.35349E-02
rms(prec ) = 0.42789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
23.2626 11.5761 2.8068 2.8068 2.5868 2.5868 1.7391 1.6012 1.6012 0.9577
0.9577 0.8136 0.8136 0.6975 0.6975 0.6999 0.5854 0.5854 0.5806 0.4856
0.4856 0.4011 0.1322 0.3722 0.3480 0.3480 0.3151 0.3151 0.1655 0.1717
0.1703 0.1908 0.1943 0.2107 0.2940 0.2720 0.2652 0.2538 0.2538 0.2384
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76100663
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404905.84962080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91025843
PAW double counting = 61746.79635652 -60125.26307364
entropy T*S EENTRO = -0.00078265
eigenvalues EBANDS = -2617.99210273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20886770 eV
energy without entropy = -417.20808505 energy(sigma->0) = -417.20860682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7856
total energy-change (2. order) :-0.4465100E-02 (-0.3848503E-05)
number of electron 674.0000010 magnetization -0.0403188
augmentation part 200.2082479 magnetization -0.0287547
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.142287 electrons x Angstroem
Tr[quadrupol] -14308.862557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction 4.570792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32305E-02 rms(broyden)= 0.32302E-02
rms(prec ) = 0.35127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
23.2485 11.7457 2.7983 2.7983 2.5664 2.5664 2.0659 1.5830 1.5830 0.9963
0.9963 0.8007 0.8007 0.6967 0.6967 0.7185 0.6541 0.6541 0.4880 0.4880
0.5907 0.5010 0.1305 0.3984 0.3610 0.3479 0.3479 0.1655 0.1717 0.1704
0.1909 0.1943 0.2108 0.3140 0.3040 0.2934 0.2370 0.2681 0.2430 0.2532
0.2532 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22253726
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404906.25324910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90835905
PAW double counting = 61745.95551667 -60124.42526572
entropy T*S EENTRO = -0.00076032
eigenvalues EBANDS = -2617.04956118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21333280 eV
energy without entropy = -417.21257248 energy(sigma->0) = -417.21307936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7203
total energy-change (2. order) :-0.1562289E-02 (-0.1872114E-05)
number of electron 674.0000010 magnetization -0.0122440
augmentation part 200.2082799 magnetization 0.0007958
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.138731 electrons x Angstroem
Tr[quadrupol] -14308.852996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 4.042623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29767E-02 rms(broyden)= 0.29764E-02
rms(prec ) = 0.32695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
23.1820 11.8852 2.7897 2.7897 2.6496 2.4384 2.4384 1.6022 1.6022 1.0028
1.0028 0.8888 0.8060 0.8060 0.7965 0.7083 0.7083 0.4864 0.4864 0.5733
0.5733 0.5798 0.1323 0.3995 0.3861 0.3506 0.3429 0.3429 0.1655 0.1717
0.1703 0.1908 0.1943 0.2107 0.3123 0.3025 0.2903 0.2676 0.2356 0.2429
0.2539 0.2535 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69439736
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404906.80493516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90967199
PAW double counting = 61745.12414280 -60123.59329802
entropy T*S EENTRO = -0.00076072
eigenvalues EBANDS = -2615.97320389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21489509 eV
energy without entropy = -417.21413437 energy(sigma->0) = -417.21464151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.7969118E-03 (-0.1337737E-05)
number of electron 674.0000010 magnetization -0.0014762
augmentation part 200.2078683 magnetization 0.0043460
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.135326 electrons x Angstroem
Tr[quadrupol] -14308.845435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction 3.539636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26717E-02 rms(broyden)= 0.26715E-02
rms(prec ) = 0.35788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
23.2106 11.9594 2.7884 2.7884 2.9229 2.5085 2.5085 1.6841 1.6841 1.0227
1.0227 0.9126 0.9126 0.8029 0.8029 0.6940 0.6940 0.6064 0.6064 0.4936
0.4936 0.5707 0.4737 0.1309 0.3989 0.3788 0.3525 0.3525 0.1655 0.1717
0.1703 0.1908 0.1943 0.2107 0.3106 0.3106 0.3004 0.2834 0.2673 0.2355
0.2425 0.2544 0.2530 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19143755
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404907.45893680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91232413
PAW double counting = 61744.60176165 -60123.06903974
entropy T*S EENTRO = -0.00078456
eigenvalues EBANDS = -2614.82154478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21569200 eV
energy without entropy = -417.21490744 energy(sigma->0) = -417.21543048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6670
total energy-change (2. order) :-0.8586656E-03 (-0.1104374E-05)
number of electron 674.0000010 magnetization 0.0044055
augmentation part 200.2074425 magnetization 0.0062454
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.130189 electrons x Angstroem
Tr[quadrupol] -14308.662497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -0.479091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38209E-02 rms(broyden)= 0.38208E-02
rms(prec ) = 0.53803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
21.2535 11.9878 2.8373 2.8373 2.6403 2.5334 2.2531 1.2317 1.2317 1.0072
1.0072 0.7737 0.7737 0.6947 0.6947 0.5515 0.5515 0.5264 0.5264 0.4501
0.4501 0.4131 0.1421 0.3570 0.3369 0.3127 0.3127 0.1653 0.1704 0.1719
0.1926 0.1937 0.2919 0.2791 0.2666 0.2576 0.2327 0.2432 0.2496 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17275075
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.05333355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91444995
PAW double counting = 61744.16818919 -60122.63598281
entropy T*S EENTRO = -0.00079138
eigenvalues EBANDS = -2610.21092337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21655066 eV
energy without entropy = -417.21575929 energy(sigma->0) = -417.21628687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6216
total energy-change (2. order) :-0.3963600E-04 (-0.3294767E-06)
number of electron 674.0000010 magnetization -0.0009124
augmentation part 200.2070976 magnetization -0.0000591
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 0.129046 electrons x Angstroem
Tr[quadrupol] -14308.565665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000487 eV
added-field ion interaction -2.400013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33178E-02 rms(broyden)= 0.33177E-02
rms(prec ) = 0.45786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
21.1542 11.9877 2.8663 2.8663 2.7923 2.6103 2.2334 1.2533 1.2533 1.0079
1.0079 0.7784 0.7784 0.7134 0.7134 0.5690 0.5690 0.6225 0.5181 0.4630
0.4630 0.4085 0.1509 0.3635 0.1654 0.1703 0.1721 0.1921 0.1944 0.3260
0.3260 0.3222 0.2943 0.2943 0.2311 0.2760 0.2670 0.2574 0.2429 0.2500
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25183736
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.13245598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91476674
PAW double counting = 61743.83915081 -60122.30195543
entropy T*S EENTRO = -0.00079189
eigenvalues EBANDS = -2608.21623245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21659030 eV
energy without entropy = -417.21579841 energy(sigma->0) = -417.21632634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6054
total energy-change (2. order) :-0.2564159E-03 (-0.3123899E-06)
number of electron 674.0000010 magnetization -0.0067119
augmentation part 200.2071755 magnetization -0.0050528
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 0.129423 electrons x Angstroem
Tr[quadrupol] -14308.527477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction -3.179337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14626E-02 rms(broyden)= 0.14621E-02
rms(prec ) = 0.17904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
21.1860 11.9883 3.5105 2.8914 2.8914 2.5913 2.2064 1.2881 1.2881 1.0091
1.0091 0.8013 0.8013 0.8647 0.7252 0.6518 0.5234 0.5234 0.5172 0.4840
0.4840 0.0997 0.4413 0.4145 0.3420 0.3420 0.1651 0.1703 0.1719 0.1912
0.1938 0.3110 0.3110 0.2976 0.2261 0.2844 0.2696 0.2419 0.2431 0.2512
0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47251067
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.28231301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91519926
PAW double counting = 61743.69447508 -60122.15807068
entropy T*S EENTRO = -0.00078698
eigenvalues EBANDS = -2607.28695160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21684672 eV
energy without entropy = -417.21605974 energy(sigma->0) = -417.21658439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6783
total energy-change (2. order) :-0.5161167E-03 (-0.1364656E-05)
number of electron 674.0000010 magnetization -0.0118425
augmentation part 200.2073060 magnetization -0.0092562
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.132215 electrons x Angstroem
Tr[quadrupol] -14308.650857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction -0.881028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43711E-02 rms(broyden)= 0.43707E-02
rms(prec ) = 0.64916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
21.1950 11.9945 3.5656 2.8834 2.8834 2.5846 2.2664 1.3084 1.3084 1.0109
1.0109 0.7749 0.7749 0.8347 0.8018 0.8018 0.7219 0.6452 0.4803 0.4803
0.5129 0.5129 0.0419 0.4013 0.3685 0.3345 0.3345 0.1651 0.1703 0.1720
0.1827 0.1940 0.1913 0.3060 0.3060 0.2958 0.2721 0.2663 0.2369 0.2550
0.2525 0.2463 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77079858
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.65562868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91665324
PAW double counting = 61743.49545165 -60121.96113487
entropy T*S EENTRO = -0.00074987
eigenvalues EBANDS = -2609.21184341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21736283 eV
energy without entropy = -417.21661297 energy(sigma->0) = -417.21711288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5977
total energy-change (2. order) :-0.7014145E-04 (-0.2371616E-06)
number of electron 674.0000010 magnetization -0.0164286
augmentation part 200.2071350 magnetization -0.0128745
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.131256 electrons x Angstroem
Tr[quadrupol] -14308.691916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction -0.091399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16099E-02 rms(broyden)= 0.16095E-02
rms(prec ) = 0.22864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
21.5580 11.9717 4.1417 2.8218 2.8218 2.5825 2.2673 1.4212 1.4212 1.0083
1.0083 0.7760 0.7760 0.9089 0.9089 0.8233 0.7302 0.6553 0.0363 0.4747
0.4747 0.5885 0.5116 0.5116 0.4005 0.3691 0.3341 0.3341 0.1650 0.1720
0.1703 0.1810 0.1913 0.1938 0.3066 0.3066 0.2948 0.2719 0.2664 0.2369
0.2554 0.2523 0.2461 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56043424
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.74890178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91703214
PAW double counting = 61743.50457297 -60121.97135303
entropy T*S EENTRO = -0.00076782
eigenvalues EBANDS = -2609.90754025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21743297 eV
energy without entropy = -417.21666516 energy(sigma->0) = -417.21717703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.2178868E-03 (-0.2845135E-06)
number of electron 674.0000010 magnetization -0.0141884
augmentation part 200.2072095 magnetization -0.0096079
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.130316 electrons x Angstroem
Tr[quadrupol] -14308.673320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction -0.479559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10360E-02 rms(broyden)= 0.10355E-02
rms(prec ) = 0.10560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
12.2936 6.2431 4.4856 2.3245 2.3245 2.3663 2.1730 1.3919 1.1870 0.8689
0.8689 0.7902 0.7902 0.8739 0.8739 0.0186 0.6857 0.6635 0.5031 0.5031
0.5608 0.5478 0.4072 0.1649 0.1715 0.1703 0.1781 0.1910 0.3599 0.3337
0.3297 0.3061 0.3061 0.2912 0.2724 0.2642 0.2501 0.2364 0.2413 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17228160
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404908.89996963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91748061
PAW double counting = 61743.51277085 -60121.98114446
entropy T*S EENTRO = -0.00077468
eigenvalues EBANDS = -2609.36738568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21765086 eV
energy without entropy = -417.21687618 energy(sigma->0) = -417.21739263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4845
total energy-change (2. order) :-0.1336432E-03 (-0.1925202E-06)
number of electron 674.0000010 magnetization -0.0121958
augmentation part 200.2072248 magnetization -0.0082872
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.129778 electrons x Angstroem
Tr[quadrupol] -14308.653590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -0.864789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95856E-03 rms(broyden)= 0.95806E-03
rms(prec ) = 0.11224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
12.3358 6.5706 4.5784 2.2938 2.2938 2.3642 2.1878 1.8115 1.1467 0.9440
0.9440 0.7698 0.7698 0.8904 0.8904 0.0214 0.6691 0.6691 0.4993 0.4993
0.5761 0.5761 0.5468 0.4031 0.1649 0.1714 0.1703 0.1784 0.1910 0.3385
0.3385 0.3256 0.3049 0.3049 0.2911 0.2723 0.2641 0.2363 0.2497 0.2414
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78705573
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.02520864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91779272
PAW double counting = 61743.60082803 -60122.07058108
entropy T*S EENTRO = -0.00077771
eigenvalues EBANDS = -2608.85598411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21778450 eV
energy without entropy = -417.21700679 energy(sigma->0) = -417.21752527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5551
total energy-change (2. order) :-0.7550501E-04 (-0.2647450E-06)
number of electron 674.0000010 magnetization -0.0093159
augmentation part 200.2071676 magnetization -0.0059372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.127629 electrons x Angstroem
Tr[quadrupol] -14308.923176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 4.480706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22559E-02 rms(broyden)= 0.22556E-02
rms(prec ) = 0.32654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
12.3481 6.7096 4.6745 2.2934 2.2934 2.3620 2.2542 1.9710 1.1626 1.0062
1.0062 0.7595 0.7595 0.8902 0.8902 0.0199 0.7006 0.6691 0.6691 0.5002
0.5002 0.5839 0.5502 0.4058 0.3607 0.1649 0.1772 0.1714 0.1703 0.1910
0.3352 0.3265 0.3107 0.3107 0.2921 0.2356 0.2408 0.2509 0.2449 0.2752
0.2693 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.13256732
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.10804142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91800802
PAW double counting = 61743.66696028 -60122.13745795
entropy T*S EENTRO = -0.00078540
eigenvalues EBANDS = -2614.11820141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21786001 eV
energy without entropy = -417.21707461 energy(sigma->0) = -417.21759821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.5881033E-04 (-0.5946204E-07)
number of electron 674.0000010 magnetization -0.0092732
augmentation part 200.2071172 magnetization -0.0066545
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.126546 electrons x Angstroem
Tr[quadrupol] -14309.038523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction 6.708103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21390E-02 rms(broyden)= 0.21388E-02
rms(prec ) = 0.31446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
12.3459 6.2534 5.0510 2.4628 2.4628 2.4328 2.3046 1.9832 1.1083 1.1083
1.0771 0.9138 0.9138 0.7357 0.7357 0.0279 0.7231 0.6983 0.6190 0.6190
0.5123 0.5123 0.5490 0.4847 0.4099 0.1649 0.1778 0.1713 0.1703 0.1910
0.3613 0.3354 0.3264 0.3100 0.3100 0.2924 0.2356 0.2409 0.2499 0.2451
0.2722 0.2641 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35997207
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.17567887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91825534
PAW double counting = 61743.69056779 -60122.16123765
entropy T*S EENTRO = -0.00078553
eigenvalues EBANDS = -2616.27810251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21791882 eV
energy without entropy = -417.21713329 energy(sigma->0) = -417.21765698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.6023391E-04 (-0.6186666E-07)
number of electron 674.0000010 magnetization -0.0078335
augmentation part 200.2071059 magnetization -0.0052072
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.126550 electrons x Angstroem
Tr[quadrupol] -14309.096850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000469 eV
added-field ion interaction 7.841054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93768E-03 rms(broyden)= 0.93715E-03
rms(prec ) = 0.13146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
12.3333 5.5456 5.5456 2.7797 2.7797 2.5204 2.3485 2.0074 1.2591 1.2591
0.9848 0.9848 0.9600 0.7253 0.7253 0.7443 0.7094 0.6588 0.6588 0.0288
0.4910 0.4910 0.5481 0.5481 0.4004 0.4004 0.3526 0.3526 0.1649 0.1776
0.1713 0.1703 0.1910 0.3277 0.3030 0.3030 0.2912 0.2724 0.2648 0.2358
0.2407 0.2451 0.2501 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49292315
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.21978487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91841431
PAW double counting = 61743.66748459 -60122.13808558
entropy T*S EENTRO = -0.00077869
eigenvalues EBANDS = -2617.36724251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21797905 eV
energy without entropy = -417.21720037 energy(sigma->0) = -417.21771949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5307
total energy-change (2. order) :-0.5670290E-04 (-0.2420300E-06)
number of electron 674.0000010 magnetization -0.0015505
augmentation part 200.2071183 magnetization 0.0007106
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.127328 electrons x Angstroem
Tr[quadrupol] -14309.097629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction 7.889266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10847E-02 rms(broyden)= 0.10841E-02
rms(prec ) = 0.15341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
12.1943 5.2136 3.4241 2.0420 2.0420 1.5299 1.5299 1.2896 1.2896 1.3568
1.1542 0.6644 0.6644 0.8138 0.7445 0.7445 0.6837 0.6837 0.6229 0.0255
0.5330 0.4398 0.4076 0.1649 0.1705 0.1774 0.1903 0.3664 0.3353 0.3353
0.2168 0.3094 0.2393 0.2424 0.2482 0.2482 0.2904 0.2701 0.2670 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54112986
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.25194196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91850235
PAW double counting = 61743.65633804 -60122.12692484
entropy T*S EENTRO = -0.00076890
eigenvalues EBANDS = -2617.38346085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21803576 eV
energy without entropy = -417.21726685 energy(sigma->0) = -417.21777946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1499491E-04 (-0.2885060E-07)
number of electron 674.0000010 magnetization -0.0037358
augmentation part 200.2070793 magnetization -0.0030378
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.127350 electrons x Angstroem
Tr[quadrupol] -14309.096998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction 7.890594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93972E-03 rms(broyden)= 0.93924E-03
rms(prec ) = 0.13816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
12.1968 5.1995 3.3936 2.0468 2.0468 1.6862 1.6862 1.3411 1.1838 1.0680
0.8841 0.8841 0.8530 0.8530 0.6418 0.6418 0.7188 0.7188 0.0301 0.6456
0.5368 0.5368 0.4103 0.3670 0.3460 0.3460 0.1648 0.1704 0.1765 0.1903
0.3263 0.2162 0.3107 0.2964 0.2383 0.2383 0.2466 0.2530 0.2718 0.2718
0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54245775
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.27787991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91864555
PAW double counting = 61743.68374390 -60122.15425543
entropy T*S EENTRO = -0.00077119
eigenvalues EBANDS = -2617.35908198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21805075 eV
energy without entropy = -417.21727957 energy(sigma->0) = -417.21779369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.2524767E-04 (-0.5883264E-08)
number of electron 674.0000010 magnetization -0.0058127
augmentation part 200.2070803 magnetization -0.0046674
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.127496 electrons x Angstroem
Tr[quadrupol] -14309.076251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 7.519229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81173E-03 rms(broyden)= 0.81118E-03
rms(prec ) = 0.11753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
12.2247 5.2532 3.4140 2.3444 2.3444 2.1431 2.0366 1.5346 1.1878 1.1878
0.8705 0.8705 0.8686 0.7624 0.7624 0.6039 0.6039 0.6824 0.6824 0.5840
0.5840 0.0308 0.4104 0.4104 0.3625 0.3625 0.3574 0.1648 0.1704 0.1774
0.1907 0.3296 0.2158 0.3093 0.2930 0.2352 0.2352 0.2448 0.2498 0.2731
0.2656 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.17109144
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.27993265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91860333
PAW double counting = 61743.66297096 -60122.13348067
entropy T*S EENTRO = -0.00077181
eigenvalues EBANDS = -2616.98564714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21807600 eV
energy without entropy = -417.21730419 energy(sigma->0) = -417.21781873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.3011370E-04 (-0.1923455E-07)
number of electron 674.0000010 magnetization -0.0045708
augmentation part 200.2070924 magnetization -0.0029945
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.127663 electrons x Angstroem
Tr[quadrupol] -14309.054578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 7.148200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52336E-03 rms(broyden)= 0.52249E-03
rms(prec ) = 0.70009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
12.2265 5.4783 3.4190 2.6968 1.8685 1.8685 2.0013 1.6356 1.0019 1.0019
1.2578 1.1551 0.9079 0.7579 0.7579 0.6114 0.6114 0.0309 0.6685 0.6685
0.5998 0.5820 0.4581 0.4581 0.4086 0.3701 0.1648 0.1704 0.1773 0.1910
0.1983 0.3547 0.3236 0.3236 0.2227 0.3092 0.2966 0.2729 0.2662 0.2351
0.2465 0.2504 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80006056
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.27357504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91852326
PAW double counting = 61743.64100996 -60122.11154495
entropy T*S EENTRO = -0.00077411
eigenvalues EBANDS = -2616.62089633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21810611 eV
energy without entropy = -417.21733200 energy(sigma->0) = -417.21784808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1916918E-04 (-0.1607250E-07)
number of electron 674.0000010 magnetization -0.0030478
augmentation part 200.2070994 magnetization -0.0018205
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.127911 electrons x Angstroem
Tr[quadrupol] -14309.033611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 6.780462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53074E-03 rms(broyden)= 0.52990E-03
rms(prec ) = 0.74373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
12.2677 5.8077 3.8109 3.3194 1.7623 1.7623 1.9377 1.9377 1.4737 1.2370
1.1614 0.9694 0.9694 0.7877 0.7877 0.7679 0.5521 0.5521 0.0309 0.6689
0.6689 0.5895 0.5895 0.4720 0.4135 0.1648 0.1705 0.1761 0.1909 0.1909
0.3653 0.3653 0.3722 0.3334 0.3334 0.2194 0.3099 0.2937 0.2723 0.2662
0.2349 0.2507 0.2460 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43232143
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.27038575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91848233
PAW double counting = 61743.64407820 -60122.11457126
entropy T*S EENTRO = -0.00077327
eigenvalues EBANDS = -2616.25636750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21812528 eV
energy without entropy = -417.21735201 energy(sigma->0) = -417.21786753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.1842766E-04 (-0.4415201E-07)
number of electron 674.0000010 magnetization -0.0013640
augmentation part 200.2070902 magnetization -0.0005775
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.128152 electrons x Angstroem
Tr[quadrupol] -14309.011704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction 6.410851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28930E-03 rms(broyden)= 0.28774E-03
rms(prec ) = 0.39873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
11.5167 5.9310 3.9990 3.2043 1.8703 1.8703 1.7814 1.2419 1.2419 1.2187
1.2187 0.8206 0.8206 0.7390 0.7043 0.5976 0.5976 0.0243 0.5760 0.5760
0.4642 0.4343 0.4134 0.3762 0.1651 0.1702 0.1773 0.1951 0.2050 0.3603
0.3287 0.3287 0.3147 0.3040 0.2708 0.2661 0.2346 0.2531 0.2449 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06270834
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.26383045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91841436
PAW double counting = 61743.65056058 -60122.12095911
entropy T*S EENTRO = -0.00077489
eigenvalues EBANDS = -2615.89335309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21814371 eV
energy without entropy = -417.21736882 energy(sigma->0) = -417.21788541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) :-0.5246926E-05 (-0.2309057E-07)
number of electron 674.0000010 magnetization -0.0013640
augmentation part 200.2070902 magnetization -0.0005775
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.128351 electrons x Angstroem
Tr[quadrupol] -14308.971722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction 5.654894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.30674997
Ewald energy TEWEN = 355069.47845723
-Hartree energ DENC = -404909.26263255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91841189
PAW double counting = 61743.66490945 -60122.13527871
entropy T*S EENTRO = -0.00077492
eigenvalues EBANDS = -2615.13862462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21814896 eV
energy without entropy = -417.21737404 energy(sigma->0) = -417.21789065
--------------------------------------------------------------------------------------------------------
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 -73.9751 2 -73.9666 3 -73.9715 4 -73.9728 5 -73.9680
6 -73.9573 7 -73.9640 8 -73.9630 9 -73.9772 10 -73.9661
11 -73.9761 12 -73.9598 13 -73.9729 14 -73.9782 15 -73.9759
16 -73.9702 17 -74.4989 18 -74.4997 19 -74.4845 20 -74.4899
21 -74.4929 22 -74.4914 23 -74.4775 24 -74.5002 25 -74.4827
26 -74.4873 27 -74.4932 28 -74.4913 29 -74.4975 30 -74.5013
31 -74.4971 32 -74.4855 33 -74.5019 34 -74.4891 35 -74.5204
36 -74.5038 37 -74.4996 38 -74.4947 39 -74.4964 40 -74.5065
41 -74.4826 42 -74.4813 43 -74.4847 44 -74.4816 45 -74.4776
46 -74.4937 47 -74.5474 48 -74.4871 49 -73.9652 50 -73.9916
51 -74.0110 52 -74.0007 53 -74.1648 54 -73.9579 55 -73.9843
56 -74.0001 57 -73.9992 58 -73.9811 59 -73.9972 60 -73.9838
61 -73.9952 62 -73.9906 63 -73.9669 64 -74.0023 65 -40.2533
66 -39.5679 67 -39.7467 68 -40.7232 69 -76.9184 70 -76.9747
71 -76.9624 72 -75.6987 73 -94.7588
E-fermi : -0.3257 XC(G=0): -5.1203 alpha+bet : -5.3754
Fermi energy: -0.3256938001
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3291 1.00000
2 -21.4364 1.00000
3 -20.9705 1.00000
4 -20.5248 1.00000
5 -12.3181 1.00000
6 -9.9300 1.00000
7 -9.7698 1.00000
8 -9.1970 1.00000
9 -8.5716 1.00000
10 -8.1005 1.00000
11 -8.0901 1.00000
12 -8.0895 1.00000
13 -8.0836 1.00000
14 -8.0803 1.00000
15 -8.0771 1.00000
16 -7.5122 1.00000
17 -7.4025 1.00000
18 -7.2859 1.00000
19 -7.1658 1.00000
20 -7.1578 1.00000
21 -7.1537 1.00000
22 -7.0871 1.00000
23 -7.0150 1.00000
24 -7.0131 1.00000
25 -7.0113 1.00000
26 -7.0001 1.00000
27 -6.9955 1.00000
28 -6.9923 1.00000
29 -6.9886 1.00000
30 -6.9750 1.00000
31 -6.8780 1.00000
32 -6.5640 1.00000
33 -6.5538 1.00000
34 -6.5501 1.00000
35 -6.4519 1.00000
36 -6.2561 1.00000
37 -6.2552 1.00000
38 -6.2519 1.00000
39 -6.2508 1.00000
40 -6.2463 1.00000
41 -6.2445 1.00000
42 -6.2409 1.00000
43 -6.2405 1.00000
44 -6.2398 1.00000
45 -6.2391 1.00000
46 -6.2360 1.00000
47 -6.2345 1.00000
48 -6.2315 1.00000
49 -6.2283 1.00000
50 -6.1685 1.00000
51 -6.1451 1.00000
52 -6.1435 1.00000
53 -6.1083 1.00000
54 -6.0891 1.00000
55 -6.0860 1.00000
56 -6.0790 1.00000
57 -6.0778 1.00000
58 -6.0761 1.00000
59 -6.0597 1.00000
60 -5.9045 1.00000
61 -5.8909 1.00000
62 -5.8880 1.00000
63 -5.8847 1.00000
64 -5.8757 1.00000
65 -5.8266 1.00000
66 -5.7650 1.00000
67 -5.7615 1.00000
68 -5.7609 1.00000
69 -5.7582 1.00000
70 -5.7548 1.00000
71 -5.7539 1.00000
72 -5.6231 1.00000
73 -5.4233 1.00000
74 -5.4137 1.00000
75 -5.4133 1.00000
76 -5.4089 1.00000
77 -5.4083 1.00000
78 -5.3979 1.00000
79 -5.3313 1.00000
80 -5.3147 1.00000
81 -5.2984 1.00000
82 -5.2739 1.00000
83 -5.2545 1.00000
84 -5.2505 1.00000
85 -5.2480 1.00000
86 -5.2424 1.00000
87 -5.2411 1.00000
88 -5.2141 1.00000
89 -5.2115 1.00000
90 -5.2094 1.00000
91 -5.2064 1.00000
92 -5.2026 1.00000
93 -5.1959 1.00000
94 -4.9335 1.00000
95 -4.8269 1.00000
96 -4.8137 1.00000
97 -4.7984 1.00000
98 -4.7937 1.00000
99 -4.7917 1.00000
100 -4.7900 1.00000
101 -4.7501 1.00000
102 -4.7480 1.00000
103 -4.7458 1.00000
104 -4.7419 1.00000
105 -4.7391 1.00000
106 -4.7373 1.00000
107 -4.7357 1.00000
108 -4.7334 1.00000
109 -4.7321 1.00000
110 -4.7304 1.00000
111 -4.7265 1.00000
112 -4.7061 1.00000
113 -4.6207 1.00000
114 -4.6090 1.00000
115 -4.6046 1.00000
116 -4.6025 1.00000
117 -4.6021 1.00000
118 -4.5958 1.00000
119 -4.4010 1.00000
120 -4.3252 1.00000
121 -4.3230 1.00000
122 -4.3154 1.00000
123 -4.3098 1.00000
124 -4.3056 1.00000
125 -4.3033 1.00000
126 -4.3011 1.00000
127 -4.2938 1.00000
128 -4.2356 1.00000
129 -4.2321 1.00000
130 -4.2192 1.00000
131 -4.2059 1.00000
132 -4.1845 1.00000
133 -4.1642 1.00000
134 -4.1564 1.00000
135 -4.1548 1.00000
136 -4.1500 1.00000
137 -4.1489 1.00000
138 -4.0900 1.00000
139 -4.0208 1.00000
140 -4.0142 1.00000
141 -4.0115 1.00000
142 -4.0096 1.00000
143 -4.0041 1.00000
144 -3.9961 1.00000
145 -3.9912 1.00000
146 -3.9873 1.00000
147 -3.9716 1.00000
148 -3.8799 1.00000
149 -3.8775 1.00000
150 -3.8554 1.00000
151 -3.7832 1.00000
152 -3.7810 1.00000
153 -3.7785 1.00000
154 -3.7737 1.00000
155 -3.7673 1.00000
156 -3.7525 1.00000
157 -3.6899 1.00000
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159 -3.6770 1.00000
160 -3.5395 1.00000
161 -3.5289 1.00000
162 -3.5230 1.00000
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164 -3.5176 1.00000
165 -3.5162 1.00000
166 -3.4706 1.00000
167 -3.4309 1.00000
168 -3.4255 1.00000
169 -3.4237 1.00000
170 -3.4130 1.00000
171 -3.4068 1.00000
172 -3.3985 1.00000
173 -3.3934 1.00000
174 -3.3640 1.00000
175 -3.3532 1.00000
176 -3.3505 1.00000
177 -3.3391 1.00000
178 -3.3323 1.00000
179 -3.3306 1.00000
180 -3.3270 1.00000
181 -3.3239 1.00000
182 -3.3217 1.00000
183 -3.3186 1.00000
184 -3.3173 1.00000
185 -3.3163 1.00000
186 -3.3126 1.00000
187 -3.3103 1.00000
188 -3.3094 1.00000
189 -3.3076 1.00000
190 -3.3028 1.00000
191 -3.2984 1.00000
192 -3.2976 1.00000
193 -3.2938 1.00000
194 -3.2751 1.00000
195 -3.2016 1.00000
196 -3.1903 1.00000
197 -3.1896 1.00000
198 -3.1815 1.00000
199 -3.1775 1.00000
200 -3.1654 1.00000
201 -3.1406 1.00000
202 -3.1362 1.00000
203 -3.1261 1.00000
204 -3.1170 1.00000
205 -3.1160 1.00000
206 -3.0906 1.00000
207 -3.0589 1.00000
208 -3.0371 1.00000
209 -3.0285 1.00000
210 -3.0200 1.00000
211 -3.0106 1.00000
212 -3.0066 1.00000
213 -2.9980 1.00000
214 -2.9947 1.00000
215 -2.9718 1.00000
216 -2.8400 1.00000
217 -2.6432 1.00000
218 -2.6270 1.00000
219 -2.6207 1.00000
220 -2.6172 1.00000
221 -2.6149 1.00000
222 -2.6076 1.00000
223 -2.6050 1.00000
224 -2.5594 1.00000
225 -2.5572 1.00000
226 -2.5529 1.00000
227 -2.5485 1.00000
228 -2.5457 1.00000
229 -2.5413 1.00000
230 -2.4982 1.00000
231 -2.4938 1.00000
232 -2.4868 1.00000
233 -2.4353 1.00000
234 -2.4259 1.00000
235 -2.4218 1.00000
236 -2.3550 1.00000
237 -2.3509 1.00000
238 -2.3459 1.00000
239 -2.3409 1.00000
240 -2.3357 1.00000
241 -2.3285 1.00000
242 -2.2901 1.00000
243 -2.2623 1.00000
244 -2.2566 1.00000
245 -2.2546 1.00000
246 -2.2475 1.00000
247 -2.1671 1.00000
248 -1.9860 1.00000
249 -1.9692 1.00000
250 -1.9672 1.00000
251 -1.9519 1.00000
252 -1.9494 1.00000
253 -1.9469 1.00000
254 -1.9192 1.00000
255 -1.9088 1.00000
256 -1.8930 1.00000
257 -1.8841 1.00000
258 -1.8796 1.00000
259 -1.8689 1.00000
260 -1.8671 1.00000
261 -1.8657 1.00000
262 -1.8543 1.00000
263 -1.8416 1.00000
264 -1.8400 1.00000
265 -1.8358 1.00000
266 -1.8333 1.00000
267 -1.8260 1.00000
268 -1.8025 1.00000
269 -1.6783 1.00000
270 -1.6700 1.00000
271 -1.6660 1.00000
272 -1.6590 1.00000
273 -1.6505 1.00000
274 -1.6451 1.00000
275 -1.6123 1.00000
276 -1.5993 1.00000
277 -1.5987 1.00000
278 -1.5907 1.00000
279 -1.5698 1.00000
280 -1.5541 1.00000
281 -1.5516 1.00000
282 -1.5434 1.00000
283 -1.5374 1.00000
284 -1.5266 1.00000
285 -1.5163 1.00000
286 -1.5058 1.00000
287 -1.4863 1.00000
288 -1.3989 1.00000
289 -1.3914 1.00000
290 -1.3865 1.00000
291 -1.3812 1.00000
292 -1.3771 1.00000
293 -1.3730 1.00000
294 -1.3541 1.00000
295 -1.2766 1.00000
296 -1.2707 1.00000
297 -1.2646 1.00000
298 -1.1022 1.00000
299 -1.0776 1.00000
300 -1.0613 1.00000
301 -0.8758 1.00000
302 -0.8680 1.00000
303 -0.8624 1.00000
304 -0.8588 1.00000
305 -0.8569 1.00000
306 -0.8519 1.00000
307 -0.7990 1.00000
308 -0.7943 1.00000
309 -0.7102 1.00000
310 -0.6794 1.00000
311 -0.6676 1.00000
312 -0.6610 1.00000
313 -0.6567 1.00000
314 -0.6426 1.00000
315 -0.5958 1.00000
316 -0.5478 1.00000
317 -0.5395 1.00000
318 -0.4933 1.00001
319 -0.4611 1.00044
320 -0.4566 1.00067
321 -0.4542 1.00084
322 -0.3572 0.93326
323 -0.3385 0.70891
324 -0.2985 0.10645
325 -0.2949 0.07267
326 -0.2939 0.06487
327 -0.2883 0.02466
328 -0.2865 0.01411
329 -0.2851 0.00690
330 -0.2831 -0.00205
331 -0.2783 -0.01870
332 -0.2756 -0.02529
333 -0.2708 -0.03253
334 -0.2701 -0.03317
335 -0.2564 -0.03225
336 -0.2263 -0.00830
337 -0.2255 -0.00791
338 -0.2206 -0.00568
339 -0.0919 -0.00000
340 -0.0758 -0.00000
341 -0.0553 -0.00000
342 -0.0530 -0.00000
343 -0.0458 -0.00000
344 -0.0452 -0.00000
345 -0.0429 -0.00000
346 -0.0352 -0.00000
347 -0.0299 -0.00000
348 -0.0272 -0.00000
349 -0.0229 -0.00000
350 -0.0214 -0.00000
351 -0.0170 -0.00000
352 -0.0139 -0.00000
353 0.0885 -0.00000
354 0.2485 -0.00000
355 0.2522 -0.00000
356 0.2597 -0.00000
357 0.2896 -0.00000
358 0.2903 -0.00000
359 0.2912 -0.00000
360 0.3655 -0.00000
361 0.6123 -0.00000
362 0.6286 -0.00000
363 0.6798 -0.00000
364 1.7369 0.00000
365 1.7399 0.00000
366 1.7428 0.00000
367 1.7430 0.00000
368 1.7447 0.00000
369 1.7463 0.00000
370 1.9432 0.00000
371 1.9921 0.00000
372 2.0485 0.00000
373 2.0594 0.00000
374 2.0674 0.00000
375 2.0693 0.00000
376 2.0837 0.00000
377 2.1067 0.00000
378 2.1737 0.00000
379 2.2589 0.00000
380 2.2704 0.00000
381 2.2739 0.00000
382 2.2810 0.00000
383 2.2855 0.00000
384 2.3569 0.00000
385 2.4082 0.00000
386 2.4128 0.00000
387 2.4303 0.00000
388 2.7439 0.00000
389 2.7508 0.00000
390 2.7671 0.00000
391 3.2999 0.00000
392 3.3522 0.00000
393 3.3760 0.00000
394 3.3920 0.00000
395 3.4230 0.00000
396 3.4775 0.00000
397 4.0331 0.00000
398 4.1853 0.00000
399 4.3374 0.00000
400 4.3759 0.00000
401 4.3962 0.00000
402 4.4257 0.00000
403 4.6216 0.00000
404 4.8416 0.00000
405 5.0368 0.00000
406 5.1627 0.00000
407 5.1834 0.00000
408 5.2190 0.00000
409 5.2736 0.00000
410 5.2965 0.00000
411 5.3053 0.00000
412 5.3616 0.00000
413 5.6253 0.00000
414 5.6583 0.00000
415 5.6952 0.00000
416 5.7385 0.00000
417 5.7798 0.00000
418 5.8017 0.00000
419 5.8115 0.00000
420 5.8695 0.00000
421 5.9332 0.00000
422 6.1451 0.00000
423 6.1950 0.00000
424 6.2590 0.00000
425 6.2912 0.00000
426 6.3498 0.00000
427 6.3709 0.00000
428 6.3842 0.00000
429 6.4735 0.00000
430 6.5378 0.00000
431 6.7132 0.00000
432 6.7541 0.00000
433 6.8415 0.00000
434 6.8911 0.00000
435 6.8945 0.00000
436 6.9908 0.00000
437 7.0312 0.00000
438 7.0570 0.00000
439 7.0876 0.00000
440 7.1011 0.00000
441 7.1983 0.00000
442 7.2740 0.00000
443 7.3168 0.00000
444 7.3718 0.00000
445 7.4169 0.00000
446 7.4677 0.00000
447 7.4770 0.00000
448 7.5113 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3290 1.00000
2 -21.4364 1.00000
3 -20.9704 1.00000
4 -20.5247 1.00000
5 -12.3181 1.00000
6 -9.7767 1.00000
7 -9.6796 1.00000
8 -9.1975 1.00000
9 -9.0033 1.00000
10 -8.3952 1.00000
11 -8.3905 1.00000
12 -8.3318 1.00000
13 -7.7019 1.00000
14 -7.5053 1.00000
15 -7.5013 1.00000
16 -7.3812 1.00000
17 -7.3616 1.00000
18 -7.2122 1.00000
19 -7.1706 1.00000
20 -7.1673 1.00000
21 -7.1582 1.00000
22 -7.1366 1.00000
23 -6.9880 1.00000
24 -6.9857 1.00000
25 -6.9417 1.00000
26 -6.9166 1.00000
27 -6.8281 1.00000
28 -6.8254 1.00000
29 -6.7907 1.00000
30 -6.7622 1.00000
31 -6.7611 1.00000
32 -6.6657 1.00000
33 -6.6573 1.00000
34 -6.6385 1.00000
35 -6.5562 1.00000
36 -6.5475 1.00000
37 -6.5389 1.00000
38 -6.4537 1.00000
39 -6.4307 1.00000
40 -6.4289 1.00000
41 -6.4110 1.00000
42 -6.3987 1.00000
43 -6.3648 1.00000
44 -6.2938 1.00000
45 -6.2849 1.00000
46 -6.2619 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77515
E6 (eV) : -19.9778
E8 (eV) : -17.7973
% 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 390494.89165390197.07593************ -214.77610 -219.47485 -30.10353
Hartree400740.15946400456.82611************ -159.78954 -178.93621 20.53676
E(xc) -2991.43920 -2991.27308 -3009.53792 -0.20714 -0.17769 -0.23902
Local ************************809756.25805 362.68369 400.39291 -0.02286
n-local 307.42368 302.24682 242.85733 0.79795 2.16405 1.25754
augment 3337.46427 3338.25220 3448.94894 0.29915 -1.17599 -0.25425
Kinetic 9879.83316 9861.50336 10143.24687 10.70325 -0.96764 9.69958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75126 -39.68330 -26.83880 0.02181 0.01959 -0.01552
-------------------------------------------------------------------------------------
Total -66.60173 -66.95152 -2.03807 -0.26694 1.84419 0.85871
in kB -34.50349 -34.68471 -1.05584 -0.13829 0.95539 0.44486
external pressure = -23.41 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.211E+00 -.316E+00 0.288E+04 0.187E+00 0.315E+00 -.288E+04 0.271E-01 0.343E-02 -.102E+01 0.149E-04 -.390E-03 0.561E-02
0.849E+00 -.211E+01 0.107E+04 -.853E+00 0.212E+01 -.107E+04 -.683E-03 -.939E-02 -.413E+00 -.642E-03 0.342E-03 0.203E-01
-.668E+00 0.539E+00 0.107E+04 0.663E+00 -.524E+00 -.107E+04 -.158E-01 -.171E-01 -.431E+00 -.341E-04 0.570E-03 0.201E-01
-.243E+01 -.181E+01 0.107E+04 0.240E+01 0.186E+01 -.107E+04 0.334E-01 -.494E-01 -.419E+00 0.353E-04 0.730E-03 0.199E-01
0.487E+01 0.659E+00 0.107E+04 -.485E+01 -.632E+00 -.107E+04 -.463E-01 -.274E-01 -.409E+00 -.164E-03 -.535E-04 0.202E-01
-.618E+00 0.163E+01 0.107E+04 0.596E+00 -.162E+01 -.107E+04 0.254E-01 -.128E-01 -.403E+00 -.738E-03 -.363E-03 0.202E-01
0.238E+01 0.442E+01 0.107E+04 -.237E+01 -.443E+01 -.107E+04 -.119E-01 -.713E-02 -.402E+00 -.148E-03 -.901E-03 0.201E-01
0.121E+01 -.606E+00 0.107E+04 -.120E+01 0.627E+00 -.107E+04 -.334E-02 -.384E-01 -.357E+00 0.593E-03 -.250E-03 0.199E-01
0.312E+01 0.303E+01 0.107E+04 -.305E+01 -.303E+01 -.107E+04 -.103E+00 -.229E-01 -.475E+00 0.491E-03 -.426E-03 0.201E-01
-.452E+01 0.973E+00 0.107E+04 0.448E+01 -.908E+00 -.107E+04 0.636E-01 -.726E-01 -.465E+00 0.223E-03 0.688E-03 0.199E-01
-.103E+01 -.646E+01 0.107E+04 0.105E+01 0.648E+01 -.107E+04 -.230E-02 -.150E-01 -.377E+00 0.638E-03 0.514E-03 0.198E-01
0.374E+00 0.992E+00 0.107E+04 -.368E+00 -.997E+00 -.107E+04 0.109E-01 -.172E-02 -.433E+00 -.237E-04 0.248E-04 0.200E-01
0.240E+01 -.680E+01 0.107E+04 -.238E+01 0.680E+01 -.107E+04 -.226E-01 0.256E-01 -.391E+00 -.311E-04 0.115E-03 0.202E-01
-.281E+01 0.382E+01 0.107E+04 0.283E+01 -.381E+01 -.107E+04 -.105E-01 -.229E-01 -.400E+00 0.238E-03 0.639E-04 0.201E-01
-.833E+00 0.181E-01 0.107E+04 0.831E+00 -.307E-01 -.107E+04 0.405E-03 0.187E-01 -.442E+00 -.570E-03 -.390E-03 0.204E-01
-.250E+01 0.547E+01 0.107E+04 0.243E+01 -.545E+01 -.107E+04 0.988E-01 -.345E-01 -.451E+00 -.579E-03 -.442E-03 0.201E-01
0.343E+00 -.286E+01 0.106E+04 -.324E+00 0.272E+01 -.106E+04 -.186E-01 0.129E+00 -.515E+00 0.715E-03 -.214E-03 0.201E-01
0.845E+01 0.194E+02 -.744E+03 -.837E+01 -.193E+02 0.744E+03 -.720E-01 -.743E-01 0.238E+00 -.346E-03 -.646E-03 0.204E-01
0.165E+02 -.546E+01 -.738E+03 -.165E+02 0.545E+01 0.738E+03 -.692E-02 -.994E-02 0.294E+00 -.285E-03 0.252E-03 0.206E-01
0.125E+02 0.117E+02 -.760E+03 -.125E+02 -.117E+02 0.760E+03 -.220E-01 -.561E-01 0.332E+00 -.384E-04 -.464E-03 0.205E-01
0.327E+01 -.315E+01 -.760E+03 -.331E+01 0.310E+01 0.759E+03 0.180E-01 0.363E-01 0.399E+00 -.212E-03 0.407E-03 0.206E-01
0.254E+01 0.148E+02 -.767E+03 -.249E+01 -.147E+02 0.766E+03 -.462E-01 -.336E-01 0.390E+00 -.628E-03 -.656E-03 0.205E-01
-.453E+01 -.663E+01 -.771E+03 0.451E+01 0.661E+01 0.771E+03 0.321E-01 0.130E-01 0.406E+00 -.128E-03 0.335E-03 0.202E-01
0.323E+01 0.636E+01 -.771E+03 -.323E+01 -.639E+01 0.770E+03 0.369E-02 0.323E-01 0.420E+00 0.232E-04 -.479E-03 0.202E-01
0.705E+01 -.782E+01 -.765E+03 -.703E+01 0.788E+01 0.765E+03 -.278E-01 -.424E-01 0.377E+00 -.495E-03 0.414E-04 0.207E-01
-.166E+02 -.756E+01 -.751E+03 0.166E+02 0.750E+01 0.751E+03 0.166E-01 0.812E-01 0.383E+00 0.365E-03 0.645E-03 0.203E-01
-.979E+01 0.158E+02 -.742E+03 0.986E+01 -.158E+02 0.742E+03 -.579E-01 -.424E-01 0.495E+00 0.221E-04 -.106E-03 0.205E-01
-.383E+01 -.757E+01 -.734E+03 0.379E+01 0.759E+01 0.734E+03 0.453E-01 -.432E-01 0.162E+00 0.130E-03 0.457E-03 0.203E-01
-.103E+02 0.755E+01 -.767E+03 0.103E+02 -.755E+01 0.767E+03 0.650E-01 -.252E-01 0.357E+00 0.369E-03 0.819E-04 0.206E-01
-.676E+01 -.179E+02 -.757E+03 0.677E+01 0.179E+02 0.757E+03 -.112E-01 0.392E-03 0.388E+00 0.510E-03 0.491E-03 0.200E-01
-.123E+01 -.126E+01 -.771E+03 0.118E+01 0.128E+01 0.770E+03 0.396E-01 -.486E-01 0.457E+00 0.586E-03 -.162E-03 0.204E-01
0.461E+01 -.246E+02 -.775E+03 -.459E+01 0.243E+02 0.775E+03 -.279E-01 0.293E+00 -.190E-01 0.107E-03 0.167E-03 0.204E-01
-.463E+01 0.679E+01 -.767E+03 0.465E+01 -.675E+01 0.767E+03 0.181E-02 -.656E-01 0.438E+00 0.217E-04 -.342E-03 0.208E-01
0.127E+02 0.628E+02 -.245E+04 -.122E+02 -.633E+02 0.245E+04 -.426E+00 0.394E+00 0.693E+00 -.272E-04 -.150E-03 0.664E-02
0.292E+02 0.631E+02 -.260E+04 -.291E+02 -.632E+02 0.260E+04 -.836E-01 0.326E-01 0.105E+01 -.150E-03 -.574E-03 0.610E-02
0.744E+02 0.579E+02 -.250E+04 -.750E+02 -.591E+02 0.250E+04 0.520E+00 0.113E+01 0.212E+01 -.289E-03 -.185E-03 0.672E-02
-.110E+02 0.742E+02 -.258E+04 0.110E+02 -.742E+02 0.258E+04 -.695E-04 -.852E-01 0.738E+00 -.865E-04 -.454E-03 0.631E-02
0.249E+02 -.913E+02 -.244E+04 -.243E+02 0.923E+02 0.244E+04 -.575E+00 -.103E+01 0.260E+01 -.179E-03 0.288E-03 0.640E-02
0.141E+02 -.266E+02 -.261E+04 -.142E+02 0.268E+02 0.261E+04 0.912E-01 -.197E+00 0.977E+00 -.245E-03 -.264E-05 0.625E-02
0.554E+02 -.261E+02 -.257E+04 -.559E+02 0.263E+02 0.257E+04 0.506E+00 -.241E+00 0.132E+01 -.315E-03 0.320E-03 0.644E-02
0.782E+01 0.711E+01 -.263E+04 -.786E+01 -.703E+01 0.263E+04 0.265E-01 -.754E-01 0.104E+01 -.130E-03 -.748E-04 0.598E-02
0.132E+02 0.165E+02 -.263E+04 -.132E+02 -.166E+02 0.263E+04 -.146E-01 0.563E-01 0.103E+01 0.159E-04 -.227E-03 0.605E-02
-.636E+01 0.141E+02 -.262E+04 0.620E+01 -.142E+02 0.262E+04 0.138E+00 -.170E-02 0.103E+01 -.351E-04 -.103E-04 0.628E-02
-.313E+02 0.209E+02 -.262E+04 0.313E+02 -.209E+02 0.261E+04 0.387E-01 -.272E-01 0.993E+00 0.226E-03 -.852E-04 0.635E-02
-.843E+02 0.265E+02 -.253E+04 0.842E+02 -.266E+02 0.253E+04 0.499E-01 0.114E+00 0.335E+00 0.349E-03 0.466E-04 0.625E-02
-.184E+02 -.328E+02 -.262E+04 0.184E+02 0.328E+02 0.262E+04 0.302E-01 0.581E-01 0.108E+01 0.219E-03 0.167E-03 0.587E-02
-.473E+02 -.833E+02 -.248E+04 0.476E+02 0.831E+02 0.248E+04 -.250E+00 0.252E+00 0.457E+00 0.310E-03 0.356E-03 0.624E-02
-.320E+01 -.623E+02 -.260E+04 0.339E+01 0.625E+02 0.260E+04 -.190E+00 -.199E+00 0.109E+01 0.163E-03 0.280E-03 0.611E-02
-.455E+02 -.309E+02 -.260E+04 0.455E+02 0.309E+02 0.260E+04 0.215E-01 0.357E-01 0.105E+01 0.189E-03 0.297E-03 0.608E-02
-.230E+02 0.315E+02 -.220E+03 0.234E+02 -.322E+02 0.213E+03 -.516E+00 0.424E+00 0.718E+01 -.125E-04 0.204E-04 -.508E-03
-.215E+02 0.673E+01 -.238E+03 0.219E+02 -.789E+01 0.234E+03 -.653E+00 0.179E+01 0.518E+01 -.568E-05 0.754E-05 -.434E-03
-.169E+02 0.450E+02 -.320E+03 0.213E+02 -.493E+02 0.324E+03 -.473E+01 0.457E+01 -.344E+01 -.239E-04 0.463E-04 -.520E-03
0.140E+02 -.907E+02 -.344E+03 -.135E+02 0.990E+02 0.349E+03 -.602E+00 -.776E+01 -.386E+01 0.208E-04 -.922E-04 -.565E-03
-.110E+03 -.255E+03 -.170E+04 0.115E+03 0.293E+03 0.171E+04 -.495E+01 -.383E+02 -.693E+01 -.108E-03 -.162E-03 -.314E-02
0.161E+03 -.160E+02 -.184E+04 -.190E+03 -.296E+00 0.181E+04 0.290E+02 0.159E+02 0.261E+02 0.246E-03 0.847E-04 -.291E-02
-.175E+03 0.248E+03 -.170E+04 0.192E+03 -.277E+03 0.173E+04 -.167E+02 0.288E+02 -.265E+02 -.166E-03 0.210E-03 -.327E-02
0.268E+03 0.847E+02 -.171E+04 -.313E+03 -.948E+02 0.172E+04 0.453E+02 0.101E+02 -.100E+02 0.111E-03 0.832E-04 -.342E-02
-.126E+03 -.565E+02 -.180E+04 0.128E+03 0.621E+02 0.182E+04 -.218E+01 -.518E+01 -.190E+02 -.916E-04 0.272E-05 -.337E-02
-----------------------------------------------------------------------------------------------
-.439E+02 -.104E+02 0.305E+02 -.455E-12 -.199E-12 -.180E-10 0.439E+02 0.104E+02 -.313E+02 -.662E-05 0.224E-03 0.822E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99210 6.36097 0.03272 -0.001674 0.002648 0.017549
9.60783 8.76188 0.02975 0.002508 0.006654 0.006740
8.22260 6.36104 0.03665 0.002115 0.007245 0.022144
6.83555 8.76184 0.03640 -0.002386 0.000327 0.034270
12.37831 3.95959 0.03499 -0.002544 0.004057 0.015989
10.99373 1.55983 0.03334 0.007016 -0.002313 0.033302
9.60812 3.96070 0.03292 -0.001413 0.007056 0.027427
2.67669 1.56073 0.02887 0.004335 0.000801 -0.000327
15.15125 8.76178 0.03943 0.004408 0.002048 0.041079
13.76369 6.36139 0.03452 -0.003113 0.007799 0.009396
12.37764 8.76169 0.03463 0.000329 0.005302 0.016017
5.45010 6.36042 0.03473 0.005228 0.004156 0.025340
8.22162 1.55978 0.03307 -0.003110 0.003352 0.027151
6.83644 3.96031 0.03863 0.004488 0.003189 0.026941
5.44967 1.55951 0.03561 -0.000440 -0.000278 0.013634
4.06364 3.95954 0.03550 0.003339 0.001816 0.010307
12.37835 7.15842 2.33126 -0.005344 0.003517 -0.045687
10.99218 4.75781 2.33297 -0.020047 -0.002072 -0.019140
9.60568 7.16114 2.33349 -0.000266 -0.001556 -0.045631
13.76690 4.75856 2.33056 -0.023367 -0.000578 -0.079820
10.99217 9.55911 2.33362 0.002862 -0.006603 -0.038398
4.06452 2.35867 2.33235 -0.004615 -0.018997 -0.067507
8.22262 9.56075 2.32618 0.002985 -0.017195 -0.024093
12.38228 2.35786 2.33464 -0.024165 -0.026000 -0.052037
8.21771 4.76113 2.33804 0.022866 -0.006876 -0.032058
6.83219 7.15630 2.33930 0.011012 0.007168 -0.026314
5.44854 4.75895 2.33841 0.015978 -0.006695 -0.078030
15.15335 7.15453 2.33795 0.000261 0.018877 -0.040889
9.60824 2.35770 2.33095 0.006572 -0.014952 -0.025238
13.76417 9.55815 2.33389 -0.001780 0.005562 -0.026037
6.83216 2.35968 2.33605 0.027374 -0.016758 -0.040460
16.53717 9.54940 2.34319 0.001708 -0.006143 -0.003422
5.45465 3.15275 4.59229 0.016025 -0.027900 -0.075477
4.05888 5.55035 4.58022 -0.004919 -0.013101 -0.054177
2.67377 3.15064 4.58447 -0.062598 -0.031145 -0.099038
12.37328 5.54899 4.58159 -0.021697 -0.011452 -0.044550
6.83950 0.75585 4.58953 -0.000990 -0.007968 -0.018019
10.99141 7.95124 4.58727 0.005437 -0.002136 -0.017347
4.06261 0.75145 4.58534 -0.003565 0.000400 -0.016404
13.76410 7.95807 4.58543 -0.003591 0.010103 -0.021437
9.60457 5.54687 4.59468 -0.006475 0.015557 -0.024793
8.22795 3.15210 4.59199 0.017894 -0.011601 -0.030168
6.83565 5.55254 4.59876 0.008264 -0.026249 -0.053206
10.98794 3.15296 4.59441 -0.005309 -0.023498 -0.027259
8.22155 7.95450 4.58750 -0.000285 -0.015743 -0.004861
1.28770 0.75203 4.58495 -0.007587 -0.028068 -0.002043
5.45092 7.93607 4.61891 -0.007620 0.002079 0.000122
9.60683 0.75370 4.58974 0.019684 -0.022728 -0.008419
6.85103 3.92311 6.88410 -0.002456 -0.035902 0.015994
5.45088 1.53724 6.88103 -0.002585 -0.032865 0.047952
4.03963 3.90956 6.83828 -0.043188 -0.034901 -0.059496
8.22059 1.54480 6.90043 0.007829 -0.029386 0.013434
5.44173 6.32865 6.88328 0.012596 -0.022119 0.002237
15.14160 8.75584 6.88517 -0.010711 -0.011671 0.069532
13.73657 6.35363 6.85005 -0.014944 -0.011076 -0.007101
12.37319 8.75063 6.88035 -0.013256 0.002008 0.043351
2.67261 1.53601 6.88021 -0.030282 -0.039971 0.035211
12.36626 3.94240 6.88272 -0.017345 -0.005006 0.041418
10.98889 1.54486 6.88262 -0.004726 -0.013637 0.060939
9.60555 3.93833 6.91649 0.002503 0.001806 0.065886
9.60481 8.74115 6.88016 0.002107 -0.000962 0.038031
8.22851 6.34119 6.89229 0.009752 0.009623 -0.054432
6.84210 8.75055 6.88313 -0.004130 0.004062 0.064909
10.98684 6.34204 6.88259 -0.012230 0.011187 0.045741
8.56448 3.26840 9.48493 -0.042818 -0.258086 0.392371
8.13868 5.37389 8.92733 -0.228835 0.632010 1.009246
5.51363 4.83457 9.50379 -0.334751 0.253932 0.137267
4.93684 6.28228 9.47430 -0.074793 0.594713 0.589473
8.03165 5.73954 9.91766 0.078328 -0.831299 -1.497838
4.85402 5.42918 9.03493 0.354952 -0.419939 0.038056
8.51629 3.29390 10.49044 0.108853 -0.024393 -1.326142
6.29074 4.30680 11.13153 0.060315 0.036085 -1.164610
7.73335 4.60050 11.02823 0.226031 0.454679 2.213451
-----------------------------------------------------------------------------------
total drift: -0.000487 0.000165 -0.004668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9933007857 eV
energy without entropy= -454.9925258667 energy(sigma->0) = -454.99304248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.213 7.203 7.791
6 0.375 0.212 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.214 7.202 7.790
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.202 7.790
16 0.375 0.213 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 7.836
23 0.365 0.273 7.199 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.198 7.836
26 0.365 0.272 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 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.198 7.839
34 0.367 0.276 7.201 7.843
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.836
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 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.839
45 0.365 0.273 7.201 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.276 7.188 7.831
48 0.366 0.273 7.199 7.837
49 0.376 0.217 7.219 7.812
50 0.376 0.216 7.203 7.795
51 0.370 0.214 7.218 7.802
52 0.377 0.218 7.201 7.795
53 0.357 0.226 7.195 7.778
54 0.375 0.213 7.208 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.793
62 0.378 0.221 7.215 7.814
63 0.374 0.213 7.206 7.794
64 0.376 0.216 7.202 7.794
65 1.120 0.599 0.325 2.044
66 1.066 0.579 0.283 1.927
67 1.122 0.637 0.331 2.089
68 1.188 0.649 0.365 2.202
69 0.152 0.628 0.000 0.780
70 0.148 0.639 0.000 0.787
71 0.151 0.632 0.000 0.783
72 0.154 0.626 0.000 0.779
73 0.517 0.675 0.103 1.296
--------------------------------------------------
tot 29.30 21.29 462.26 512.86
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): 6042.045
User time (sec): 4788.940
System time (sec): 1253.105
Elapsed time (sec): 6047.634
Maximum memory used (kb): 222216.
Average memory used (kb): N/A
Minor page faults: 202927
Major page faults: 0
Voluntary context switches: 3780