iterations/neb0_image04_iter38_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 2024.09.20 14:04:48
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 16 2.77 5 2.77 4 2.77 2 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
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 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 2 2.77 11 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 17 2.77 19 2.77 44 2.77 20 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
18 2.77 5 2.79 16 2.79 10 2.79
21 0.494 0.995 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 31 2.77 39 2.77 24 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 46 2.77 29 2.77 22 2.77 44 2.77 20 2.77 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 41 2.76 43 2.76 26 2.77 18 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 26 2.77 33 2.77 25 2.77 31 2.77 20 2.77
22 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 30 2.77 21 2.77 25 2.77
29 2.77 14 2.80 15 2.80 13 2.80
32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 22 2.77 27 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.80 50 2.81
34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 20 2.77 41 2.77 17 2.77 44 2.77 55 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.77
19 2.78 62 2.78 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77
33 2.77 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 42 2.77 45 2.78
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 46 2.77 47 2.77 23 2.77 41 2.77
43 2.78 61 2.80 62 2.80 63 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 24 2.77 45 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 46 2.78 28 2.78
63 2.78 48 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.162 0.659 0.237- 68 2.69 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 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 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 58 2.76 60 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 64 2.77 57 2.77 50 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 49 2.79
43 2.79 45 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 53 2.80 45 2.80
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.601 0.339 0.326- 71 0.99 66 2.23
66 0.452 0.561 0.309- 69 0.99 65 2.23 62 2.30
67 0.243 0.505 0.328- 70 0.99 68 1.57
68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.69
69 0.428 0.594 0.341- 66 0.99
70 0.156 0.568 0.312- 68 0.97 67 0.99
71 0.596 0.345 0.360- 65 0.99
72 0.346 0.449 0.380-
73 0.460 0.480 0.382-
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)
0.660172010 0.662540220 0.001149930
0.410313570 0.912648310 0.001000010
0.410384050 0.662612510 0.001308160
0.160249910 0.912568480 0.001359830
0.910218800 0.412458780 0.001221020
0.910467050 0.162428640 0.001248830
0.660324960 0.412606450 0.001204860
0.160205960 0.162563590 0.000948270
0.910361220 0.912586650 0.001492460
0.910088590 0.662660240 0.001177440
0.660125910 0.912613690 0.001209230
0.160395730 0.662518450 0.001255630
0.660300050 0.162504890 0.001207310
0.410443680 0.412514420 0.001392110
0.410343590 0.162427660 0.001234030
0.160362780 0.412423630 0.001205440
0.743648560 0.745588720 0.080077410
0.743523210 0.495482830 0.080237130
0.493507950 0.745826740 0.080157350
0.993712090 0.495600160 0.079906930
0.493740480 0.995499760 0.080193950
0.243859400 0.245430860 0.080021180
0.243928610 0.995554040 0.079991250
0.993982360 0.245228350 0.080157450
0.493555980 0.495781320 0.080358980
0.243659310 0.745387910 0.080440980
0.243820200 0.495557320 0.080193030
0.994134350 0.745328980 0.080338950
0.744032670 0.245360460 0.080149190
0.743711980 0.995531580 0.080251320
0.493750050 0.245562950 0.080262250
0.994414400 0.994436880 0.080672090
0.328123680 0.327973310 0.157758470
0.077088390 0.577865850 0.157396990
0.076644890 0.327742950 0.157409360
0.826920940 0.577784900 0.157540650
0.577595720 0.078615810 0.157927880
0.577401330 0.828099160 0.157841280
0.327269200 0.078268500 0.157782900
0.826980980 0.828942590 0.157770290
0.577388190 0.577824470 0.158075540
0.578324800 0.328125350 0.157986490
0.327631150 0.577935820 0.158074070
0.826961180 0.328076430 0.158076410
0.327367820 0.828386410 0.157874340
0.077120750 0.077938070 0.157843580
0.078351240 0.826484300 0.159032490
0.827599150 0.078199640 0.157995870
0.413786930 0.408089120 0.236850820
0.411730370 0.159753710 0.237029290
0.160566060 0.406690530 0.235032270
0.661296000 0.160546570 0.237542560
0.161673090 0.658730740 0.236872420
0.909763760 0.911706250 0.237284110
0.908071160 0.661563680 0.235702730
0.660216770 0.911382650 0.236993930
0.160986170 0.159526560 0.236943640
0.909932800 0.410523780 0.237046320
0.910717330 0.160741760 0.237151560
0.661397520 0.410190940 0.238198650
0.411149480 0.910389630 0.236965220
0.411860280 0.660837690 0.236749120
0.161385650 0.911357130 0.237196850
0.660518780 0.660611770 0.237074680
0.601418250 0.339486600 0.326189980
0.452000090 0.560929770 0.308784610
0.243365440 0.504848560 0.328277590
0.115465200 0.656309180 0.327767430
0.427567790 0.593654370 0.341021530
0.155663770 0.568319650 0.311645970
0.595537100 0.344604420 0.360175060
0.345670040 0.449316200 0.380128780
0.459915500 0.480109160 0.381745680
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)
0.66017201 0.66254022 0.00114993
0.41031357 0.91264831 0.00100001
0.41038405 0.66261251 0.00130816
0.16024991 0.91256848 0.00135983
0.91021880 0.41245878 0.00122102
0.91046705 0.16242864 0.00124883
0.66032496 0.41260645 0.00120486
0.16020596 0.16256359 0.00094827
0.91036122 0.91258665 0.00149246
0.91008859 0.66266024 0.00117744
0.66012591 0.91261369 0.00120923
0.16039573 0.66251845 0.00125563
0.66030005 0.16250489 0.00120731
0.41044368 0.41251442 0.00139211
0.41034359 0.16242766 0.00123403
0.16036278 0.41242363 0.00120544
0.74364856 0.74558872 0.08007741
0.74352321 0.49548283 0.08023713
0.49350795 0.74582674 0.08015735
0.99371209 0.49560016 0.07990693
0.49374048 0.99549976 0.08019395
0.24385940 0.24543086 0.08002118
0.24392861 0.99555404 0.07999125
0.99398236 0.24522835 0.08015745
0.49355598 0.49578132 0.08035898
0.24365931 0.74538791 0.08044098
0.24382020 0.49555732 0.08019303
0.99413435 0.74532898 0.08033895
0.74403267 0.24536046 0.08014919
0.74371198 0.99553158 0.08025132
0.49375005 0.24556295 0.08026225
0.99441440 0.99443688 0.08067209
0.32812368 0.32797331 0.15775847
0.07708839 0.57786585 0.15739699
0.07664489 0.32774295 0.15740936
0.82692094 0.57778490 0.15754065
0.57759572 0.07861581 0.15792788
0.57740133 0.82809916 0.15784128
0.32726920 0.07826850 0.15778290
0.82698098 0.82894259 0.15777029
0.57738819 0.57782447 0.15807554
0.57832480 0.32812535 0.15798649
0.32763115 0.57793582 0.15807407
0.82696118 0.32807643 0.15807641
0.32736782 0.82838641 0.15787434
0.07712075 0.07793807 0.15784358
0.07835124 0.82648430 0.15903249
0.82759915 0.07819964 0.15799587
0.41378693 0.40808912 0.23685082
0.41173037 0.15975371 0.23702929
0.16056606 0.40669053 0.23503227
0.66129600 0.16054657 0.23754256
0.16167309 0.65873074 0.23687242
0.90976376 0.91170625 0.23728411
0.90807116 0.66156368 0.23570273
0.66021677 0.91138265 0.23699393
0.16098617 0.15952656 0.23694364
0.90993280 0.41052378 0.23704632
0.91071733 0.16074176 0.23715156
0.66139752 0.41019094 0.23819865
0.41114948 0.91038963 0.23696522
0.41186028 0.66083769 0.23674912
0.16138565 0.91135713 0.23719685
0.66051878 0.66061177 0.23707468
0.60141825 0.33948660 0.32618998
0.45200009 0.56092977 0.30878461
0.24336544 0.50484856 0.32827759
0.11546520 0.65630918 0.32776743
0.42756779 0.59365437 0.34102153
0.15566377 0.56831965 0.31164597
0.59553710 0.34460442 0.36017506
0.34567004 0.44931620 0.38012878
0.45991550 0.48010916 0.38174568
position of ions in cartesian coordinates (Angst):
10.99201810 6.36140390 0.03340824
9.60832430 8.76282578 0.02905270
8.22304502 6.36209799 0.03800520
6.83545130 8.76205929 0.03950634
12.37794784 3.96023790 0.03547358
10.99467085 1.55956447 0.03628152
9.60821875 3.96165576 0.03500409
2.67735022 1.56086019 0.02754953
15.15196015 8.76223375 0.04335956
13.76348324 6.36255628 0.03420747
12.37777651 8.76249337 0.03513105
5.45092841 6.36119487 0.03647908
8.22151735 1.56029658 0.03507527
6.83730014 3.96077213 0.04044415
5.44984727 1.55955506 0.03585155
4.06417524 3.95990041 0.03502094
12.37788927 7.15879708 2.32644195
10.99005030 4.75739632 2.33108220
9.60592512 7.16108244 2.32876440
13.76451949 4.75852287 2.32148910
10.99255279 9.55832697 2.32982772
4.06417791 2.35651328 2.32480833
8.22321478 9.55884814 2.32393880
12.37959260 2.35456888 2.32876731
8.22034360 4.76026229 2.33462224
6.83344591 7.15686899 2.33700454
5.45030657 4.75811154 2.32980099
15.15356001 7.15630317 2.33404032
9.60915805 2.35583734 2.32852733
13.76413789 9.55863249 2.33149446
6.83542248 2.35778155 2.33181200
16.53758182 9.54812169 2.34371884
5.45597731 3.14904761 4.58326415
4.05804101 5.54839987 4.57276229
2.66658044 3.14683580 4.57312167
12.37090981 5.54762263 4.57693596
6.83954798 0.75483254 4.58818592
10.99211548 7.95102405 4.58566998
4.06227791 0.75149784 4.58397390
13.76385530 7.95912228 4.58360755
9.60458484 5.54800256 4.59247580
8.23077461 3.15050742 4.58988868
6.83617109 5.54907169 4.59243310
10.98710979 3.15003772 4.59250108
8.22161163 7.95378209 4.58663046
1.28707566 0.74832520 4.58573680
5.45024578 7.93551892 4.62027751
9.60900368 0.75083667 4.59016120
6.84983499 3.91828245 6.88108774
5.45039945 1.53388103 6.88627272
4.03464783 3.90485384 6.82825447
8.22170350 1.54149370 6.90118445
5.44409340 6.32482704 6.88171527
15.14045572 8.75378055 6.89367586
13.73503747 6.35202762 6.84773295
12.37195965 8.75067350 6.88524543
2.66916470 1.53170004 6.88378438
12.36405042 3.94165893 6.88676748
10.98809455 1.54336783 6.88982496
9.60671986 3.93846316 6.92024545
9.60507108 8.74113898 6.88441133
8.22957321 6.34505700 6.87813311
6.84132807 8.75042847 6.89114074
10.98517244 6.34288782 6.88759141
8.54978987 3.25959288 9.47660587
8.12076476 5.38578749 8.97093788
5.49677020 4.84732172 9.53725598
4.91836741 6.30157634 9.52243460
8.03129348 5.69999392 9.90749818
4.87627942 5.45674169 9.05406729
8.51295652 3.30873181 10.46395443
6.32317014 4.31412576 11.04365814
7.76049719 4.60978547 11.09063298
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4606 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4229225E+04 (-0.2539420E+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] -14316.082403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405557.80710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29529931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00322074
eigenvalues EBANDS = 2471.37861985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.22497106 eV
energy without entropy = 4229.22175032 energy(sigma->0) = 4229.22389748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4334515E+04 (-0.3931989E+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] -14316.082403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405557.80710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29529931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00193203
eigenvalues EBANDS = -1863.13116448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28996604 eV
energy without entropy = -105.28803401 energy(sigma->0) = -105.28932203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3214228E+03 (-0.3009989E+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] -14316.082403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405557.80710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29529931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00550700
eigenvalues EBANDS = -2184.56136239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.71272491 eV
energy without entropy = -426.71823191 energy(sigma->0) = -426.71456058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8437371E+01 (-0.8337920E+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] -14316.082403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405557.80710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29529931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01036485
eigenvalues EBANDS = -2193.00359145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15009613 eV
energy without entropy = -435.16046098 energy(sigma->0) = -435.15355108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.2882692E+00 (-0.2872530E+00)
number of electron 674.0000010 magnetization 69.7864075
augmentation part 188.7366797 magnetization 54.6333151
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14316.082403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99658E+01 rms(broyden)= 0.99654E+01
rms(prec ) = 0.10033E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433059
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405557.80710516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29529931
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045555
eigenvalues EBANDS = -2193.29195131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43836529 eV
energy without entropy = -435.44882083 energy(sigma->0) = -435.44185047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.5734829E+02 (-0.1145837E+02)
number of electron 674.0000011 magnetization 66.4672048
augmentation part 198.5491515 magnetization 48.0636430
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.127231 electrons x Angstroem
Tr[quadrupol] -14306.897623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -0.082045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67862E+01 rms(broyden)= 0.67860E+01
rms(prec ) = 0.69850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56981867
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404828.72453883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68207782
PAW double counting = 52096.51442851 -50387.72599136
entropy T*S EENTRO = -0.00068718
eigenvalues EBANDS = -2783.24385999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.09007033 eV
energy without entropy = -378.08938315 energy(sigma->0) = -378.08984127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) :-0.1332311E+03 (-0.1721904E+02)
number of electron 674.0000010 magnetization 63.5115049
augmentation part 194.2307942 magnetization 52.6308808
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.696653 electrons x Angstroem
Tr[quadrupol] -14328.590705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084216 eV
added-field ion interaction -34.341270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92180E+01 rms(broyden)= 0.92179E+01
rms(prec ) = 0.10494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
1.3837 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.22685204
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405624.90409662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.63939102
PAW double counting = 57247.19103393 -55584.39090642
entropy T*S EENTRO = 0.01541593
eigenvalues EBANDS = -2025.93757848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.32120656 eV
energy without entropy = -511.33662249 energy(sigma->0) = -511.32634521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) : 0.8631021E+02 (-0.7161230E+01)
number of electron 674.0000011 magnetization 62.0366186
augmentation part 200.0019429 magnetization 49.3572135
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.570822 electrons x Angstroem
Tr[quadrupol] -14319.109405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072188 eV
added-field ion interaction 13.047332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56827E+01 rms(broyden)= 0.56824E+01
rms(prec ) = 0.71830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
1.7058 0.5321 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62748208
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405094.43725427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94739607
PAW double counting = 60307.30517203 -58677.92493103
entropy T*S EENTRO = -0.01780589
eigenvalues EBANDS = -2488.34973988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.01099886 eV
energy without entropy = -424.99319297 energy(sigma->0) = -425.00506356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.5063798E+02 (-0.4478685E+01)
number of electron 674.0000010 magnetization 59.6232684
augmentation part 199.1346718 magnetization 47.0165459
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.542191 electrons x Angstroem
Tr[quadrupol] -14311.237164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189071 eV
added-field ion interaction -21.115578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77453E+01 rms(broyden)= 0.77451E+01
rms(prec ) = 0.10807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
2.1653 0.7343 0.3043 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.34768919
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404898.00656400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.77236033
PAW double counting = 61148.97796264 -59527.16340823
entropy T*S EENTRO = -0.00666245
eigenvalues EBANDS = -2693.40903805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64897853 eV
energy without entropy = -475.64231607 energy(sigma->0) = -475.64675771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) : 0.8115267E+02 (-0.4572642E+01)
number of electron 674.0000011 magnetization 57.8647132
augmentation part 201.5912811 magnetization 38.9270784
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.167621 electrons x Angstroem
Tr[quadrupol] -14319.205928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039885 eV
added-field ion interaction 9.698323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43921E+01 rms(broyden)= 0.43917E+01
rms(prec ) = 0.50107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3026 0.7363 0.3488 0.2587 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31077510
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405065.94688834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87855523
PAW double counting = 62279.24261941 -60667.71936271
entropy T*S EENTRO = 0.00375735
eigenvalues EBANDS = -2468.10444916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49631108 eV
energy without entropy = -394.50006844 energy(sigma->0) = -394.49756354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9642
total energy-change (2. order) : 0.1956552E+02 (-0.7925238E+00)
number of electron 674.0000011 magnetization 56.8315808
augmentation part 201.5338149 magnetization 41.0092835
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.298675 electrons x Angstroem
Tr[quadrupol] -14319.299427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction 2.480814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22252E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.24184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
1.9691 0.8081 0.8081 0.3048 0.3048 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13054176
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405103.12705221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31561679
PAW double counting = 62774.92766100 -61166.29298367
entropy T*S EENTRO = 0.00300732
eigenvalues EBANDS = -2400.72626185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.93078884 eV
energy without entropy = -374.93379615 energy(sigma->0) = -374.93179128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.5965657E+00 (-0.6075688E+00)
number of electron 674.0000011 magnetization 55.8265854
augmentation part 201.1067496 magnetization 39.7411412
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.140377 electrons x Angstroem
Tr[quadrupol] -14317.645921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 1.584809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15516E+01 rms(broyden)= 0.15515E+01
rms(prec ) = 0.17120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
1.9375 0.8360 0.8360 0.5466 0.2846 0.2846 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23657048
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405084.40495254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62481477
PAW double counting = 61961.13296665 -60341.61928023
entropy T*S EENTRO = 0.00005022
eigenvalues EBANDS = -2429.33620594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.52735456 eV
energy without entropy = -375.52740478 energy(sigma->0) = -375.52737130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.2256983E+01 (-0.1851744E+00)
number of electron 674.0000011 magnetization 54.0066988
augmentation part 200.9487060 magnetization 38.0203824
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.008488 electrons x Angstroem
Tr[quadrupol] -14318.052882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.121157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12511E+01 rms(broyden)= 0.12510E+01
rms(prec ) = 0.13083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.9882 0.9436 0.9436 0.6986 0.2979 0.2979 0.1070 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77349289
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405102.75964412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07970182
PAW double counting = 61979.21386721 -60359.18710128
entropy T*S EENTRO = -0.00632841
eigenvalues EBANDS = -2409.73700812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78433798 eV
energy without entropy = -377.77800957 energy(sigma->0) = -377.78222851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.3650074E+01 (-0.1047696E+00)
number of electron 674.0000011 magnetization 51.5152701
augmentation part 200.7836717 magnetization 34.9907702
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.145036 electrons x Angstroem
Tr[quadrupol] -14318.935458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000615 eV
added-field ion interaction -2.070141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11328E+01 rms(broyden)= 0.11327E+01
rms(prec ) = 0.12758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.9960 1.0652 1.0652 0.6454 0.4145 0.2904 0.2904 0.1070 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58158104
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405142.68661992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41771110
PAW double counting = 62126.75626552 -60507.36021342
entropy T*S EENTRO = -0.00457722
eigenvalues EBANDS = -2367.97724066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.43441153 eV
energy without entropy = -381.42983430 energy(sigma->0) = -381.43288578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.5335934E+01 (-0.1732716E+00)
number of electron 674.0000011 magnetization 48.6424186
augmentation part 200.5057131 magnetization 32.6980763
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.140457 electrons x Angstroem
Tr[quadrupol] -14319.992096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction -2.004793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10081E+01 rms(broyden)= 0.10081E+01
rms(prec ) = 0.11493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
1.9611 1.3285 1.3285 0.6438 0.6438 0.5197 0.2903 0.2903 0.1070 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64696733
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405186.99337839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67898330
PAW double counting = 62096.57266422 -60475.54886302
entropy T*S EENTRO = 0.00243759
eigenvalues EBANDS = -2327.96783876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77034571 eV
energy without entropy = -386.77278330 energy(sigma->0) = -386.77115824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.5359268E+01 (-0.2129890E+00)
number of electron 674.0000011 magnetization 46.3956483
augmentation part 200.1987880 magnetization 31.3709024
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.015867 electrons x Angstroem
Tr[quadrupol] -14321.006555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.131789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80832E+00 rms(broyden)= 0.80828E+00
rms(prec ) = 0.83514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
1.9435 1.4317 1.4317 0.9718 0.5763 0.5763 0.1070 0.2930 0.2930 0.2620
0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52054175
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405221.51765034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40059842
PAW double counting = 61965.96717051 -60342.68034662
entropy T*S EENTRO = 0.00089195
eigenvalues EBANDS = -2299.65950108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.12961338 eV
energy without entropy = -392.13050533 energy(sigma->0) = -392.12991069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.3245650E+01 (-0.5649747E-01)
number of electron 674.0000011 magnetization 44.9564113
augmentation part 200.1224889 magnetization 30.4052361
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.025818 electrons x Angstroem
Tr[quadrupol] -14321.626254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.016649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66780E+00 rms(broyden)= 0.66778E+00
rms(prec ) = 0.70385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
1.9704 1.4685 1.1837 1.1837 0.5813 0.5813 0.5547 0.1070 0.2912 0.2912
0.2569 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63566958
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405239.49146029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.07201469
PAW double counting = 61924.25296952 -60300.40865160
entropy T*S EENTRO = -0.00313592
eigenvalues EBANDS = -2283.27135123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.37526322 eV
energy without entropy = -395.37212729 energy(sigma->0) = -395.37421791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1250355E+01 (-0.2685967E-01)
number of electron 674.0000011 magnetization 41.3578361
augmentation part 200.1057756 magnetization 27.2213861
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000708 electrons x Angstroem
Tr[quadrupol] -14321.860974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61363E+00 rms(broyden)= 0.61363E+00
rms(prec ) = 0.63330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
2.1728 2.1728 0.8874 0.8874 0.8556 0.8556 0.6824 0.1070 0.2920 0.2920
0.3061 0.2460 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65701970
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405244.05645411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.28481940
PAW double counting = 61917.19003484 -60293.43395618
entropy T*S EENTRO = -0.00609652
eigenvalues EBANDS = -2279.09966708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.62561791 eV
energy without entropy = -396.61952139 energy(sigma->0) = -396.62358574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.3527085E+01 (-0.1045200E+00)
number of electron 674.0000011 magnetization 38.4617565
augmentation part 200.1252720 magnetization 25.6241433
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.082872 electrons x Angstroem
Tr[quadrupol] -14322.040810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -2.171895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61371E+00 rms(broyden)= 0.61370E+00
rms(prec ) = 0.64785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
2.4198 2.2524 0.9957 0.9957 0.8235 0.8235 0.6391 0.1070 0.3698 0.2917
0.2917 0.2693 0.2035 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48024226
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405246.83412988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.95070091
PAW double counting = 61866.66770890 -60242.83238481
entropy T*S EENTRO = -0.01566025
eigenvalues EBANDS = -2275.40786209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15270293 eV
energy without entropy = -400.13704268 energy(sigma->0) = -400.14748284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.2395811E+01 (-0.7043112E-01)
number of electron 674.0000011 magnetization 35.3510535
augmentation part 200.1468426 magnetization 23.7107205
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.121572 electrons x Angstroem
Tr[quadrupol] -14322.104977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -5.362509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54308E+00 rms(broyden)= 0.54307E+00
rms(prec ) = 0.57446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.4386 2.2992 1.0307 1.0307 0.8879 0.8879 0.4966 0.4643 0.1070 0.3537
0.2924 0.2924 0.2565 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28939599
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405244.89407071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.32903154
PAW double counting = 61815.26751268 -60191.18841753
entropy T*S EENTRO = -0.02187325
eigenvalues EBANDS = -2275.16877480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54851404 eV
energy without entropy = -402.52664079 energy(sigma->0) = -402.54122296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) :-0.2764399E+01 (-0.7163569E-01)
number of electron 674.0000011 magnetization 28.6094604
augmentation part 200.1311158 magnetization 18.2917920
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.099808 electrons x Angstroem
Tr[quadrupol] -14322.242760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -4.700290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49010E+00 rms(broyden)= 0.49010E+00
rms(prec ) = 0.49800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
3.3818 2.0095 1.4739 1.4739 0.9697 0.9697 0.6304 0.5676 0.5676 0.1070
0.2917 0.2917 0.3247 0.2531 0.2055 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95175596
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405239.27884070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.16007879
PAW double counting = 61778.53867063 -60154.35342754
entropy T*S EENTRO = -0.01397472
eigenvalues EBANDS = -2282.15585773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.31291328 eV
energy without entropy = -405.29893857 energy(sigma->0) = -405.30825505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13625
total energy-change (2. order) :-0.3955574E+01 (-0.2102529E+00)
number of electron 674.0000011 magnetization 23.5744835
augmentation part 200.0537074 magnetization 15.8110589
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.056468 electrons x Angstroem
Tr[quadrupol] -14322.675413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.322309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50022E+00 rms(broyden)= 0.50020E+00
rms(prec ) = 0.54201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
5.1734 2.0020 1.6544 1.6544 0.9520 0.9520 0.6830 0.5924 0.5924 0.1070
0.2916 0.2916 0.3633 0.3132 0.2509 0.2046 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32993503
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405228.74855082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92290901
PAW double counting = 61755.60903994 -60132.05302129
entropy T*S EENTRO = -0.02228934
eigenvalues EBANDS = -2295.14519233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26848776 eV
energy without entropy = -409.24619843 energy(sigma->0) = -409.26105798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.2399481E+01 (-0.1026390E+00)
number of electron 674.0000010 magnetization 23.0571909
augmentation part 200.0189997 magnetization 17.9113989
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059836 electrons x Angstroem
Tr[quadrupol] -14322.745165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -2.282302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57027E+00 rms(broyden)= 0.57026E+00
rms(prec ) = 0.59667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
5.1780 2.0033 1.6562 1.6562 0.9522 0.9522 0.6825 0.5928 0.5928 0.1070
0.3635 0.2916 0.2916 0.3135 0.2509 0.2045 0.2028 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36993084
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405215.27552900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78313510
PAW double counting = 61730.40899646 -60107.50659486
entropy T*S EENTRO = -0.02621449
eigenvalues EBANDS = -2308.26037523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66796916 eV
energy without entropy = -411.64175467 energy(sigma->0) = -411.65923100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.1060487E+01 (-0.3645586E-02)
number of electron 674.0000010 magnetization 23.6232840
augmentation part 200.0130058 magnetization 18.7572752
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.065154 electrons x Angstroem
Tr[quadrupol] -14322.654522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -2.485131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54418E+00 rms(broyden)= 0.54418E+00
rms(prec ) = 0.56202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
5.1665 1.9762 1.6198 1.6198 0.9436 0.9436 0.4626 0.6985 0.5898 0.5898
0.1070 0.3861 0.2915 0.2915 0.3197 0.2515 0.2047 0.2028 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16708232
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405212.06965192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70998591
PAW double counting = 61723.81373702 -60100.97814896
entropy T*S EENTRO = -0.02546260
eigenvalues EBANDS = -2311.18467951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72845572 eV
energy without entropy = -412.70299312 energy(sigma->0) = -412.71996818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1136585E+00 (-0.1261203E-02)
number of electron 674.0000010 magnetization 25.4699975
augmentation part 200.0166293 magnetization 20.2621793
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064467 electrons x Angstroem
Tr[quadrupol] -14322.719463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.458931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53663E+00 rms(broyden)= 0.53663E+00
rms(prec ) = 0.55562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
5.1044 2.0016 1.4800 1.5772 1.5772 0.9315 0.9315 0.7145 0.5889 0.5889
0.4182 0.1070 0.2912 0.2912 0.3301 0.2434 0.2434 0.2068 0.2028 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19328540
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405215.86282427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82033087
PAW double counting = 61733.19527280 -60110.33309649
entropy T*S EENTRO = -0.02750705
eigenvalues EBANDS = -2307.43894055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61479724 eV
energy without entropy = -412.58729019 energy(sigma->0) = -412.60562823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) : 0.5340627E+00 (-0.6553340E-02)
number of electron 674.0000010 magnetization 28.7798044
augmentation part 200.0143155 magnetization 22.4613991
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.071203 electrons x Angstroem
Tr[quadrupol] -14322.868659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -2.715845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50050E+00 rms(broyden)= 0.50050E+00
rms(prec ) = 0.51870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
5.2940 3.0497 2.0671 1.5430 1.5430 0.9241 0.9241 0.7176 0.5712 0.5712
0.4866 0.4866 0.1070 0.2917 0.2917 0.3335 0.2907 0.2519 0.2049 0.2028
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93634407
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405225.56813701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38082905
PAW double counting = 61752.34334889 -60129.36289427
entropy T*S EENTRO = -0.02804821
eigenvalues EBANDS = -2297.62085908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08073451 eV
energy without entropy = -412.05268630 energy(sigma->0) = -412.07138511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) : 0.5080103E+00 (-0.1207855E-01)
number of electron 674.0000010 magnetization 32.9733877
augmentation part 200.0292356 magnetization 24.7461360
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086323 electrons x Angstroem
Tr[quadrupol] -14323.018401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -3.292579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46528E+00 rms(broyden)= 0.46527E+00
rms(prec ) = 0.48400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
5.6535 5.2509 2.0828 1.5612 1.5612 0.9318 0.9318 0.6672 0.6672 0.6495
0.6042 0.6042 0.1070 0.3606 0.2916 0.2916 0.3105 0.2529 0.2393 0.2046
0.2028 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35954041
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405236.59585231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10534072
PAW double counting = 61766.35715195 -60143.20022231
entropy T*S EENTRO = -0.01319893
eigenvalues EBANDS = -2286.42416581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57272425 eV
energy without entropy = -411.55952532 energy(sigma->0) = -411.56832461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14260
total energy-change (2. order) :-0.2649263E+00 (-0.1870465E-01)
number of electron 674.0000011 magnetization 36.5127150
augmentation part 200.0825806 magnetization 26.8351970
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.099586 electrons x Angstroem
Tr[quadrupol] -14323.018957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction -3.798457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62111E+00 rms(broyden)= 0.62110E+00
rms(prec ) = 0.64724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
5.5815 5.7204 2.0785 1.5691 1.5691 0.9360 0.9360 0.6788 0.6788 0.6427
0.6006 0.6006 0.1070 0.3638 0.2916 0.2916 0.3118 0.2528 0.2386 0.2046
0.2028 0.1706 0.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85359019
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405236.92889289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36319039
PAW double counting = 61795.13106263 -60172.42240884
entropy T*S EENTRO = -0.00889868
eigenvalues EBANDS = -2285.66397539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83765056 eV
energy without entropy = -411.82875188 energy(sigma->0) = -411.83468433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) : 0.4435157E+00 (-0.5484742E-02)
number of electron 674.0000011 magnetization 24.4291909
augmentation part 200.0752222 magnetization 14.0812675
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107654 electrons x Angstroem
Tr[quadrupol] -14323.113572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -4.106197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75307E+00 rms(broyden)= 0.75307E+00
rms(prec ) = 0.77037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
7.4952 2.1202 1.7501 1.7501 1.5328 1.5328 0.9080 0.9080 0.7467 0.7467
0.6643 0.6016 0.6016 0.3802 0.1070 0.2916 0.2916 0.3193 0.2592 0.2521
0.2022 0.2053 0.2053 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54580172
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405242.39266723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07145537
PAW double counting = 61837.68685152 -60215.33010792
entropy T*S EENTRO = 0.00012256
eigenvalues EBANDS = -2279.81427295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39413489 eV
energy without entropy = -411.39425745 energy(sigma->0) = -411.39417575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15627
total energy-change (2. order) :-0.1577953E+01 (-0.7781528E-01)
number of electron 674.0000011 magnetization 17.5174610
augmentation part 200.1151383 magnetization 10.6741379
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075378 electrons x Angstroem
Tr[quadrupol] -14322.400290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -2.875099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50697E+00 rms(broyden)= 0.50695E+00
rms(prec ) = 0.53432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
11.1282 2.1655 2.1655 2.1504 1.6188 1.6188 0.9568 0.9568 0.9089 0.9089
0.5801 0.5801 0.5515 0.5515 0.1070 0.3506 0.2917 0.2917 0.3048 0.2597
0.2511 0.2049 0.2029 0.1963 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77707259
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405201.46154947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94573827
PAW double counting = 61679.00257707 -60056.06958446
entropy T*S EENTRO = -0.02347918
eigenvalues EBANDS = -2321.98154471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97208785 eV
energy without entropy = -412.94860867 energy(sigma->0) = -412.96426146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15115
total energy-change (2. order) :-0.7452831E+00 (-0.4116252E-01)
number of electron 674.0000011 magnetization 10.9066321
augmentation part 200.1108120 magnetization 7.2360190
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.035249 electrons x Angstroem
Tr[quadrupol] -14321.365284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.028967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58127E+00 rms(broyden)= 0.58125E+00
rms(prec ) = 0.60110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
14.4248 2.2473 2.2473 2.1542 1.6409 1.6409 1.0140 1.0140 0.8887 0.8887
0.5777 0.5777 0.5431 0.5431 0.1070 0.3873 0.2917 0.2917 0.3279 0.2980
0.2543 0.2496 0.2048 0.2030 0.1936 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62333447
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405156.45920145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93880038
PAW double counting = 61609.56351642 -59986.87097354
entropy T*S EENTRO = -0.01968434
eigenvalues EBANDS = -2368.33184492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71737095 eV
energy without entropy = -413.69768661 energy(sigma->0) = -413.71080951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) :-0.8899190E+00 (-0.1992903E-01)
number of electron 674.0000010 magnetization 5.5130990
augmentation part 200.1042679 magnetization 3.8861491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.003966 electrons x Angstroem
Tr[quadrupol] -14320.454736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.103953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42684E+00 rms(broyden)= 0.42682E+00
rms(prec ) = 0.43298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
17.1822 2.2239 2.2239 2.1445 1.5923 1.5923 1.1153 1.1153 0.8107 0.8107
0.5639 0.5639 0.5836 0.5836 0.4539 0.1070 0.3409 0.2916 0.2916 0.2965
0.2513 0.2581 0.2581 0.2049 0.2029 0.1703 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54838384
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405119.01298808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74458629
PAW double counting = 61575.51798605 -59953.08559051
entropy T*S EENTRO = 0.01129750
eigenvalues EBANDS = -2406.16964712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60728999 eV
energy without entropy = -414.61858749 energy(sigma->0) = -414.61105582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12486
total energy-change (2. order) :-0.9098947E+00 (-0.9544454E-02)
number of electron 674.0000010 magnetization 5.1096803
augmentation part 200.1433069 magnetization 4.1644019
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020409 electrons x Angstroem
Tr[quadrupol] -14319.819678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.534864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23519E+00 rms(broyden)= 0.23519E+00
rms(prec ) = 0.24347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
17.2175 2.2460 2.2460 2.1377 1.5803 1.5803 1.1221 1.1221 0.7961 0.7961
0.5958 0.5958 0.5537 0.5537 0.4057 0.1070 0.3304 0.2917 0.2917 0.2480
0.2480 0.2831 0.2523 0.2356 0.1702 0.2044 0.2032 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18718924
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405090.87360517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63430628
PAW double counting = 61562.50198231 -59940.32519841
entropy T*S EENTRO = 0.00939686
eigenvalues EBANDS = -2434.48993786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51718471 eV
energy without entropy = -415.52658158 energy(sigma->0) = -415.52031700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.1361342E+00 (-0.5535285E-03)
number of electron 674.0000010 magnetization 5.5104566
augmentation part 200.1507989 magnetization 4.6456507
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.023836 electrons x Angstroem
Tr[quadrupol] -14319.714895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.411331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21388E+00 rms(broyden)= 0.21388E+00
rms(prec ) = 0.22191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
17.0380 2.3623 2.3623 2.0997 1.5836 1.5836 1.1077 1.1077 0.7686 0.7686
0.5836 0.5836 0.6064 0.6064 0.5557 0.5557 0.1070 0.3767 0.2917 0.2917
0.3273 0.2922 0.2537 0.2492 0.1703 0.2186 0.2049 0.2030 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06365245
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405086.42973061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46896943
PAW double counting = 61570.01547891 -59947.93911545
entropy T*S EENTRO = 0.00800088
eigenvalues EBANDS = -2438.67925660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65331895 eV
energy without entropy = -415.66131982 energy(sigma->0) = -415.65598591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1498805E+00 (-0.4552758E-03)
number of electron 674.0000010 magnetization 4.3074223
augmentation part 200.1624678 magnetization 3.4135537
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.022965 electrons x Angstroem
Tr[quadrupol] -14319.573708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.327782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20713E+00 rms(broyden)= 0.20713E+00
rms(prec ) = 0.21617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
19.1125 2.3623 2.3623 1.8278 1.8278 1.7007 1.1876 1.1876 0.9732 0.9732
0.7383 0.7383 0.5885 0.5885 0.5761 0.5761 0.5122 0.1070 0.3520 0.2917
0.2917 0.3109 0.2727 0.2536 0.2493 0.2048 0.2029 0.1928 0.1702 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98010467
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405081.56926007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29644744
PAW double counting = 61594.21116454 -59972.35097292
entropy T*S EENTRO = 0.00868378
eigenvalues EBANDS = -2443.21804897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80319949 eV
energy without entropy = -415.81188327 energy(sigma->0) = -415.80609408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13234
total energy-change (2. order) :-0.4586917E+00 (-0.2971508E-02)
number of electron 674.0000010 magnetization 2.0673283
augmentation part 200.2077325 magnetization 1.4556467
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.034520 electrons x Angstroem
Tr[quadrupol] -14318.650013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.286728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14346E+00 rms(broyden)= 0.14346E+00
rms(prec ) = 0.15030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
21.1669 2.1288 2.1288 2.2266 2.2266 1.3927 1.3927 1.4082 0.9820 0.9820
0.7211 0.7211 0.6163 0.6163 0.5830 0.5582 0.5582 0.1070 0.3766 0.2917
0.2917 0.3402 0.3085 0.2680 0.2521 0.2472 0.2048 0.2030 0.1932 0.1702
0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93903047
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405050.36126738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61721827
PAW double counting = 61662.83120866 -60041.76747334
entropy T*S EENTRO = 0.00440577
eigenvalues EBANDS = -2473.36369567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26189120 eV
energy without entropy = -416.26629696 energy(sigma->0) = -416.26335979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13026
total energy-change (2. order) :-0.2173651E+00 (-0.2486981E-02)
number of electron 674.0000010 magnetization 1.4913904
augmentation part 200.2466051 magnetization 1.3656424
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081240 electrons x Angstroem
Tr[quadrupol] -14318.065445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 3.583469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10320E+00 rms(broyden)= 0.10319E+00
rms(prec ) = 0.10571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
21.4003 2.3482 2.3482 2.1359 2.1359 1.4180 1.4180 1.3701 1.0173 1.0173
0.7532 0.7532 0.6260 0.6260 0.5915 0.5915 0.4928 0.4928 0.1070 0.3597
0.2917 0.2917 0.3145 0.2954 0.2618 0.2515 0.2464 0.2048 0.2030 0.1932
0.1702 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23561359
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405024.11968577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21265384
PAW double counting = 61677.75318229 -60057.00240005
entropy T*S EENTRO = 0.00065619
eigenvalues EBANDS = -2502.39795842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47925630 eV
energy without entropy = -416.47991249 energy(sigma->0) = -416.47947503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.1399960E+00 (-0.7159675E-03)
number of electron 674.0000010 magnetization 1.5189985
augmentation part 200.2533618 magnetization 1.5328733
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.101091 electrons x Angstroem
Tr[quadrupol] -14317.738380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 5.967173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91462E-01 rms(broyden)= 0.91461E-01
rms(prec ) = 0.93319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
21.8303 2.3791 2.3791 2.0528 2.0528 1.4792 1.4792 1.3811 1.0269 1.0269
0.8180 0.8180 0.6562 0.6562 0.6708 0.5469 0.5469 0.5663 0.4952 0.1070
0.2917 0.2917 0.3507 0.3149 0.2928 0.2620 0.2513 0.2461 0.2048 0.2030
0.1932 0.1702 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61921198
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -405010.68874424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01516500
PAW double counting = 61682.30987706 -60061.54452511
entropy T*S EENTRO = 0.00012505
eigenvalues EBANDS = -2518.16904405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61925228 eV
energy without entropy = -416.61937733 energy(sigma->0) = -416.61929396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.9256006E-01 (-0.8930522E-03)
number of electron 674.0000010 magnetization 1.0260651
augmentation part 200.2515208 magnetization 1.0340806
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.102015 electrons x Angstroem
Tr[quadrupol] -14317.338950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 6.630491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87689E-01 rms(broyden)= 0.87688E-01
rms(prec ) = 0.94150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
22.7780 2.4402 2.4402 1.9710 1.9710 1.8336 1.3966 1.3966 1.0937 0.9430
0.9430 0.8074 0.8074 0.6252 0.6252 0.5829 0.5829 0.5902 0.5902 0.1070
0.3551 0.2917 0.2917 0.3205 0.3010 0.2684 0.2553 0.2506 0.2441 0.2048
0.2030 0.1932 0.1702 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28252450
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404999.38103448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91589986
PAW double counting = 61683.14417018 -60062.21349515
entropy T*S EENTRO = -0.00092806
eigenvalues EBANDS = -2530.29763122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71181234 eV
energy without entropy = -416.71088428 energy(sigma->0) = -416.71150299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.8708831E-01 (-0.7826215E-03)
number of electron 674.0000010 magnetization 0.6021737
augmentation part 200.2453221 magnetization 0.6758206
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.103612 electrons x Angstroem
Tr[quadrupol] -14316.975560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 6.734287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70809E-01 rms(broyden)= 0.70808E-01
rms(prec ) = 0.76766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
23.2004 2.5024 2.5024 1.9842 1.9842 2.0832 1.3349 1.3349 1.1857 0.9804
0.9804 0.7691 0.7691 0.6537 0.6537 0.6215 0.6215 0.5637 0.5637 0.1070
0.3848 0.3540 0.2917 0.2917 0.3137 0.2967 0.2626 0.2517 0.2468 0.2048
0.2030 0.1932 0.2143 0.1702 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38631057
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404988.95893430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83560338
PAW double counting = 61665.16858579 -60043.92279947
entropy T*S EENTRO = -0.00050264
eigenvalues EBANDS = -2541.14584602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79890065 eV
energy without entropy = -416.79839801 energy(sigma->0) = -416.79873311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10966
total energy-change (2. order) :-0.8709718E-01 (-0.4339050E-03)
number of electron 674.0000010 magnetization 0.2692402
augmentation part 200.2449969 magnetization 0.4055986
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.107218 electrons x Angstroem
Tr[quadrupol] -14316.734741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction 6.648725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60990E-01 rms(broyden)= 0.60988E-01
rms(prec ) = 0.63744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
23.5514 2.6227 2.5254 2.5254 2.0065 2.0065 1.3188 1.3188 1.3080 1.0198
1.0198 0.7888 0.7888 0.7461 0.7461 0.6201 0.6201 0.5423 0.5423 0.5314
0.1070 0.3574 0.2917 0.2917 0.3238 0.3055 0.2746 0.2565 0.2509 0.2452
0.2048 0.2030 0.1932 0.1702 0.1699 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.30072675
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404981.58421689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74353738
PAW double counting = 61654.69007956 -60033.28072334
entropy T*S EENTRO = -0.00035508
eigenvalues EBANDS = -2548.59372824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88599783 eV
energy without entropy = -416.88564276 energy(sigma->0) = -416.88587947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11526
total energy-change (2. order) :-0.7067561E-01 (-0.6252056E-03)
number of electron 674.0000010 magnetization 0.5500766
augmentation part 200.2429767 magnetization 0.7162522
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.110249 electrons x Angstroem
Tr[quadrupol] -14316.458743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 6.507750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61612E-01 rms(broyden)= 0.61611E-01
rms(prec ) = 0.67667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
23.5707 3.8061 2.2372 2.2372 1.9969 1.9969 1.6112 1.3477 1.3477 1.0468
1.0468 0.8390 0.8390 0.7134 0.7134 0.6150 0.6150 0.5912 0.5581 0.5581
0.1070 0.3909 0.3516 0.2917 0.2917 0.3147 0.3027 0.2672 0.2544 0.2489
0.2427 0.2048 0.2030 0.1932 0.1702 0.1700 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.15973188
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404973.21172279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66693440
PAW double counting = 61646.67626419 -60025.13012124
entropy T*S EENTRO = 0.00011363
eigenvalues EBANDS = -2556.95655554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95667345 eV
energy without entropy = -416.95678707 energy(sigma->0) = -416.95671132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12209
total energy-change (2. order) :-0.3151174E-01 (-0.1100564E-02)
number of electron 674.0000010 magnetization 0.2362500
augmentation part 200.2415311 magnetization 0.3103576
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.101742 electrons x Angstroem
Tr[quadrupol] -14316.085109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 5.702029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52249E-01 rms(broyden)= 0.52248E-01
rms(prec ) = 0.54579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
23.7714 4.4741 2.0048 2.0048 2.0839 2.0839 1.9489 1.3921 1.3921 1.0005
1.0005 0.8967 0.8967 0.8152 0.8152 0.6168 0.6168 0.6522 0.5389 0.5389
0.5418 0.1070 0.2917 0.2917 0.3638 0.3501 0.3115 0.2980 0.2661 0.2527
0.2472 0.2426 0.2048 0.2030 0.1932 0.1702 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35406430
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404963.47278621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61834198
PAW double counting = 61656.55452622 -60035.03556435
entropy T*S EENTRO = -0.00066155
eigenvalues EBANDS = -2565.84478761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98818519 eV
energy without entropy = -416.98752364 energy(sigma->0) = -416.98796467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.9586188E-01 (-0.8325504E-03)
number of electron 674.0000010 magnetization 0.0416818
augmentation part 200.2424689 magnetization 0.1218315
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.084898 electrons x Angstroem
Tr[quadrupol] -14315.796018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 4.251431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34076E-01 rms(broyden)= 0.34074E-01
rms(prec ) = 0.37631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
23.8640 4.9923 2.3267 2.3267 1.9818 1.9818 1.9475 1.3705 1.3705 0.9681
0.9681 1.0031 1.0031 0.8015 0.8015 0.6874 0.6159 0.6159 0.5295 0.5295
0.5097 0.5097 0.1070 0.2917 0.2917 0.3653 0.3499 0.3126 0.2952 0.2652
0.2527 0.2475 0.2423 0.2048 0.2030 0.1932 0.1702 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90355817
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404955.84435762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50452276
PAW double counting = 61653.85546430 -60032.37870174
entropy T*S EENTRO = -0.00050055
eigenvalues EBANDS = -2571.96271443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08404707 eV
energy without entropy = -417.08354651 energy(sigma->0) = -417.08388022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) :-0.8524080E-01 (-0.6690855E-03)
number of electron 674.0000010 magnetization 0.2104113
augmentation part 200.2446880 magnetization 0.2815579
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.072229 electrons x Angstroem
Tr[quadrupol] -14315.579742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 3.401523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24099E-01 rms(broyden)= 0.24099E-01
rms(prec ) = 0.26933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.6657 6.9276 2.5162 2.5162 1.9831 1.9831 1.9942 1.3489 1.3489 1.1968
1.1968 0.9776 0.9776 0.8172 0.8172 0.7078 0.6146 0.6146 0.6080 0.6080
0.5399 0.5399 0.1070 0.3911 0.3551 0.2917 0.2917 0.3127 0.3127 0.2930
0.2653 0.2525 0.2471 0.2421 0.2048 0.2030 0.1932 0.1702 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05370832
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404949.92959875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41557675
PAW double counting = 61649.86069879 -60028.37461020
entropy T*S EENTRO = -0.00004431
eigenvalues EBANDS = -2577.03370049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16928786 eV
energy without entropy = -417.16924355 energy(sigma->0) = -417.16927309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12159
total energy-change (2. order) :-0.6845359E-01 (-0.7568194E-03)
number of electron 674.0000010 magnetization 0.1704587
augmentation part 200.2438529 magnetization 0.1708990
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.058524 electrons x Angstroem
Tr[quadrupol] -14315.400465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 2.581475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25366E-01 rms(broyden)= 0.25365E-01
rms(prec ) = 0.27296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
23.5357 8.8447 2.4520 2.4520 2.2385 1.9880 1.9880 1.3543 1.3543 1.2194
1.2194 0.9850 0.9850 0.8388 0.8388 0.6923 0.6151 0.6151 0.6305 0.6305
0.5451 0.5451 0.4607 0.1070 0.3640 0.2917 0.2917 0.3470 0.3142 0.2987
0.2794 0.2636 0.2526 0.2470 0.2421 0.2048 0.2030 0.1932 0.1702 0.1700
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23371243
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404945.83486939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35778385
PAW double counting = 61653.33694268 -60031.84492570
entropy T*S EENTRO = -0.00002582
eigenvalues EBANDS = -2580.32504155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23774146 eV
energy without entropy = -417.23771564 energy(sigma->0) = -417.23773285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.6181309E-01 (-0.2112713E-03)
number of electron 674.0000010 magnetization 0.0242066
augmentation part 200.2413218 magnetization 0.0128777
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.049605 electrons x Angstroem
Tr[quadrupol] -14315.316946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.040072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18199E-01 rms(broyden)= 0.18198E-01
rms(prec ) = 0.19392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
23.6241 9.8760 2.5275 2.5275 2.3862 1.9834 1.9834 1.3539 1.3539 1.1127
1.1127 0.9606 0.9606 0.8750 0.8750 0.7588 0.7588 0.7052 0.6198 0.6198
0.5352 0.5352 0.5448 0.1070 0.3973 0.2917 0.2917 0.3562 0.3306 0.3129
0.2938 0.2669 0.2566 0.2522 0.2469 0.2420 0.2048 0.2030 0.1932 0.1702
0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69233736
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404944.00312664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29643342
PAW double counting = 61655.53141736 -60034.06575718
entropy T*S EENTRO = 0.00000121
eigenvalues EBANDS = -2581.58954209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29955454 eV
energy without entropy = -417.29955575 energy(sigma->0) = -417.29955494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.5717269E-01 (-0.9191416E-04)
number of electron 674.0000010 magnetization -0.0433076
augmentation part 200.2429995 magnetization -0.0344165
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.042190 electrons x Angstroem
Tr[quadrupol] -14315.281455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.609239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82230E-02 rms(broyden)= 0.82219E-02
rms(prec ) = 0.94370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
23.7664 10.9663 2.6374 2.6374 2.4118 1.9810 1.9810 1.5976 1.3533 1.3533
1.0802 1.0802 0.9627 0.9627 0.8148 0.8148 0.6964 0.6964 0.6180 0.6180
0.6059 0.5375 0.5375 0.5486 0.1070 0.3809 0.3566 0.2917 0.2917 0.3186
0.3102 0.2944 0.2660 0.2533 0.2487 0.2434 0.2434 0.2048 0.2030 0.1932
0.1702 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26152502
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404943.15706212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22993470
PAW double counting = 61657.64333928 -60036.24977499
entropy T*S EENTRO = -0.00020554
eigenvalues EBANDS = -2581.92316562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35672724 eV
energy without entropy = -417.35652170 energy(sigma->0) = -417.35665872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.4176385E-01 (-0.5077288E-04)
number of electron 674.0000010 magnetization -0.0224315
augmentation part 200.2437823 magnetization -0.0057605
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034688 electrons x Angstroem
Tr[quadrupol] -14315.269005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.219583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89331E-02 rms(broyden)= 0.89329E-02
rms(prec ) = 0.97217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
23.7595 11.5573 2.6453 2.6453 2.4334 1.9825 1.9825 1.9054 1.3547 1.3547
1.0812 1.0812 0.9704 0.9704 0.8272 0.8272 0.7449 0.7449 0.6185 0.6185
0.6233 0.5379 0.5379 0.5666 0.1070 0.3941 0.3732 0.2917 0.2917 0.3495
0.3111 0.3111 0.2922 0.2661 0.2529 0.2483 0.2432 0.2432 0.2048 0.2030
0.1932 0.1702 0.1700 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87188586
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404943.10150240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18819519
PAW double counting = 61657.07611037 -60035.69564718
entropy T*S EENTRO = -0.00020850
eigenvalues EBANDS = -2581.57600645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39849108 eV
energy without entropy = -417.39828259 energy(sigma->0) = -417.39842159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9895
total energy-change (2. order) :-0.1255998E-01 (-0.1839813E-04)
number of electron 674.0000010 magnetization -0.0200374
augmentation part 200.2439002 magnetization -0.0092427
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028509 electrons x Angstroem
Tr[quadrupol] -14315.273293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.917282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56351E-02 rms(broyden)= 0.56349E-02
rms(prec ) = 0.62790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
23.6966 11.7421 2.7319 2.7319 1.7526 1.7526 1.9650 1.6135 1.6135 0.9314
0.9314 0.8201 0.8201 0.7163 0.7163 0.6290 0.6290 0.5559 0.5559 0.5037
0.4174 0.1274 0.3807 0.3691 0.3490 0.1665 0.1696 0.1706 0.1931 0.2066
0.2028 0.3238 0.3088 0.3048 0.2879 0.2660 0.2523 0.2483 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56959572
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404943.64351527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17971040
PAW double counting = 61657.01297850 -60035.62488485
entropy T*S EENTRO = -0.00020931
eigenvalues EBANDS = -2580.74340828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41105107 eV
energy without entropy = -417.41084175 energy(sigma->0) = -417.41098130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7977
total energy-change (2. order) :-0.1816405E-02 (-0.3920806E-05)
number of electron 674.0000010 magnetization -0.0378325
augmentation part 200.2428904 magnetization -0.0266762
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.026212 electrons x Angstroem
Tr[quadrupol] -14315.279745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.843385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47858E-02 rms(broyden)= 0.47857E-02
rms(prec ) = 0.61575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
23.7399 11.8317 2.6688 2.6688 2.2986 1.7522 1.7522 1.5943 1.5943 0.9974
0.8216 0.8216 0.8987 0.7101 0.7101 0.7153 0.7153 0.5595 0.5595 0.5016
0.5016 0.1290 0.4129 0.3816 0.3605 0.3539 0.1665 0.1697 0.1706 0.3207
0.3109 0.2986 0.1931 0.2064 0.2029 0.2821 0.2659 0.2521 0.2481 0.2426
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49570249
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404944.09597789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18098962
PAW double counting = 61657.06825346 -60035.66786885
entropy T*S EENTRO = -0.00025402
eigenvalues EBANDS = -2580.23239431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41286747 eV
energy without entropy = -417.41261345 energy(sigma->0) = -417.41278280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7481
total energy-change (2. order) :-0.1718482E-02 (-0.2342809E-05)
number of electron 674.0000010 magnetization -0.0428069
augmentation part 200.2424432 magnetization -0.0298705
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.023209 electrons x Angstroem
Tr[quadrupol] -14315.291238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.677511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41639E-02 rms(broyden)= 0.41637E-02
rms(prec ) = 0.53177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
23.7749 11.9091 2.8196 2.6008 2.6008 1.7724 1.7724 1.6029 1.6029 1.3568
0.8301 0.8301 0.8577 0.8577 0.7251 0.7251 0.6319 0.6319 0.5554 0.5554
0.5449 0.4336 0.1295 0.3818 0.3611 0.3611 0.3430 0.1665 0.1697 0.1706
0.3147 0.3097 0.2968 0.1932 0.2029 0.2061 0.2722 0.2658 0.2523 0.2483
0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32983260
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404944.74433422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18283106
PAW double counting = 61656.06096053 -60034.64813813
entropy T*S EENTRO = -0.00023923
eigenvalues EBANDS = -2579.43418059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41458595 eV
energy without entropy = -417.41434672 energy(sigma->0) = -417.41450621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7427
total energy-change (2. order) :-0.1526279E-02 (-0.2419239E-05)
number of electron 674.0000010 magnetization -0.0332542
augmentation part 200.2425648 magnetization -0.0209120
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020422 electrons x Angstroem
Tr[quadrupol] -14315.302410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.535225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32376E-02 rms(broyden)= 0.32374E-02
rms(prec ) = 0.35959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
23.7669 11.9586 3.0617 2.5696 2.5696 1.7858 1.7858 1.5860 1.5860 1.4567
0.9249 0.9249 0.8166 0.8166 0.7380 0.7380 0.6462 0.6462 0.5457 0.5457
0.5238 0.4725 0.1269 0.4024 0.4024 0.3718 0.3469 0.1665 0.1696 0.1706
0.1931 0.2030 0.2059 0.3283 0.3154 0.3077 0.2954 0.2683 0.2647 0.2521
0.2483 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18755061
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404945.38973519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18396372
PAW double counting = 61655.48363743 -60034.06858509
entropy T*S EENTRO = -0.00020679
eigenvalues EBANDS = -2578.65141897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41611223 eV
energy without entropy = -417.41590544 energy(sigma->0) = -417.41604330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6900
total energy-change (2. order) :-0.6406950E-03 (-0.1228245E-05)
number of electron 674.0000010 magnetization -0.0178125
augmentation part 200.2426303 magnetization -0.0079835
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018432 electrons x Angstroem
Tr[quadrupol] -14315.309928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.428076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24396E-02 rms(broyden)= 0.24394E-02
rms(prec ) = 0.26505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
23.7522 12.0284 3.4964 2.4970 2.4970 1.7290 1.7290 1.6247 1.6247 1.6350
1.3019 0.7977 0.7977 0.7718 0.7718 0.7145 0.7145 0.7116 0.5496 0.5496
0.6028 0.5501 0.4370 0.1264 0.3968 0.3754 0.3530 0.3530 0.1665 0.1697
0.1706 0.3195 0.3118 0.1931 0.2029 0.2060 0.2965 0.2881 0.2663 0.2587
0.2520 0.2483 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08040355
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404945.88479676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18523968
PAW double counting = 61655.45828245 -60034.04627738
entropy T*S EENTRO = -0.00021878
eigenvalues EBANDS = -2578.04806773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41675293 eV
energy without entropy = -417.41653415 energy(sigma->0) = -417.41668000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.3486081E-03 (-0.8978722E-06)
number of electron 674.0000010 magnetization -0.0144372
augmentation part 200.2424046 magnetization -0.0080117
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.016489 electrons x Angstroem
Tr[quadrupol] -14315.315405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.284547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17421E-02 rms(broyden)= 0.17419E-02
rms(prec ) = 0.20414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
20.1619 12.0139 3.3905 2.5171 2.1338 1.8796 1.8796 1.1565 1.1565 1.1892
1.1892 0.7333 0.7333 0.7073 0.7073 0.5655 0.5655 0.4947 0.4947 0.4421
0.4421 0.1247 0.3777 0.3777 0.1665 0.1696 0.1705 0.1930 0.2024 0.3446
0.3256 0.3143 0.2972 0.2715 0.2567 0.2421 0.2421 0.2481 0.2481 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93687719
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404946.41692289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18721103
PAW double counting = 61655.41804369 -60034.00708029
entropy T*S EENTRO = -0.00021670
eigenvalues EBANDS = -2577.37369560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41710154 eV
energy without entropy = -417.41688484 energy(sigma->0) = -417.41702930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6124
total energy-change (2. order) :-0.2849449E-03 (-0.4456081E-06)
number of electron 674.0000010 magnetization -0.0060756
augmentation part 200.2421028 magnetization -0.0005064
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.013849 electrons x Angstroem
Tr[quadrupol] -14315.345875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.776173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22400E-02 rms(broyden)= 0.22398E-02
rms(prec ) = 0.30675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
20.5744 12.0367 3.8979 2.4575 2.2646 1.7866 1.7866 1.2109 1.2109 1.4025
1.1715 0.7616 0.7616 0.8372 0.7167 0.5804 0.5804 0.4878 0.4878 0.0991
0.4518 0.4420 0.3925 0.3925 0.3572 0.1664 0.1698 0.1704 0.1929 0.2025
0.3351 0.3189 0.3156 0.2951 0.2726 0.2726 0.2567 0.2492 0.2423 0.2423
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42850517
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404946.71973524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18839526
PAW double counting = 61655.27103095 -60033.85866177
entropy T*S EENTRO = -0.00022668
eigenvalues EBANDS = -2577.56537619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41738648 eV
energy without entropy = -417.41715980 energy(sigma->0) = -417.41731092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6375
total energy-change (2. order) :-0.2408319E-03 (-0.4721812E-06)
number of electron 674.0000010 magnetization -0.0079613
augmentation part 200.2420029 magnetization -0.0045530
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.011415 electrons x Angstroem
Tr[quadrupol] -14315.360759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.844100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18543E-02 rms(broyden)= 0.18541E-02
rms(prec ) = 0.26612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
20.7078 12.0285 4.1396 2.4252 2.4252 1.8049 1.8049 1.6542 1.2158 1.2158
1.1033 1.0428 0.7599 0.7599 0.6658 0.5573 0.5573 0.5246 0.5246 0.5330
0.1004 0.4405 0.4037 0.4037 0.3857 0.3519 0.1664 0.1698 0.1703 0.1929
0.2025 0.3217 0.3141 0.3038 0.2943 0.2709 0.2709 0.2558 0.2492 0.2376
0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49643400
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.00810860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18944601
PAW double counting = 61655.21556266 -60033.80384654
entropy T*S EENTRO = -0.00022060
eigenvalues EBANDS = -2577.34557627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41762731 eV
energy without entropy = -417.41740671 energy(sigma->0) = -417.41755378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.1382629E-03 (-0.1306746E-06)
number of electron 674.0000010 magnetization -0.0108132
augmentation part 200.2419969 magnetization -0.0071205
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.011099 electrons x Angstroem
Tr[quadrupol] -14315.365747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.886963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99555E-03 rms(broyden)= 0.99510E-03
rms(prec ) = 0.12849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
20.5585 12.0073 4.5436 2.4233 2.4233 1.7982 1.7982 1.6689 1.2212 1.2212
1.2388 1.2388 0.7634 0.7634 0.7248 0.6384 0.5769 0.5769 0.0537 0.4855
0.4855 0.4397 0.4397 0.3910 0.3910 0.3718 0.3548 0.1664 0.1701 0.1701
0.1933 0.2015 0.2065 0.3206 0.3157 0.2957 0.2832 0.2689 0.2689 0.2556
0.2422 0.2422 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53929675
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.07842789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18956635
PAW double counting = 61655.18931003 -60033.77809981
entropy T*S EENTRO = -0.00021729
eigenvalues EBANDS = -2577.31787576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41776558 eV
energy without entropy = -417.41754829 energy(sigma->0) = -417.41769315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6273
total energy-change (2. order) :-0.2274585E-03 (-0.3849535E-06)
number of electron 674.0000010 magnetization -0.0139291
augmentation part 200.2419331 magnetization -0.0101839
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.011379 electrons x Angstroem
Tr[quadrupol] -14315.369241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.909314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17637E-02 rms(broyden)= 0.17634E-02
rms(prec ) = 0.24762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
20.6573 11.9996 4.5370 2.4468 2.4468 1.8083 1.8083 1.2467 1.2467 1.4821
1.4821 1.2250 0.7718 0.7718 0.7452 0.5447 0.5447 0.5901 0.5901 0.6093
0.0158 0.5371 0.4171 0.3905 0.3905 0.3889 0.3810 0.1664 0.1694 0.1703
0.3271 0.3203 0.1920 0.1978 0.2006 0.3081 0.2945 0.2758 0.2690 0.2617
0.2416 0.2416 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56164797
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.23813108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18996157
PAW double counting = 61654.98080015 -60033.56905531
entropy T*S EENTRO = -0.00020069
eigenvalues EBANDS = -2577.18169767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41799303 eV
energy without entropy = -417.41779234 energy(sigma->0) = -417.41792614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) :-0.8557300E-04 (-0.4822903E-07)
number of electron 674.0000010 magnetization -0.0122723
augmentation part 200.2419349 magnetization -0.0078159
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.011409 electrons x Angstroem
Tr[quadrupol] -14315.366024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.877673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15778E-02 rms(broyden)= 0.15776E-02
rms(prec ) = 0.21797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
11.8673 10.6285 3.4657 2.4326 2.4326 1.5464 1.5464 1.7257 1.5220 1.2605
0.9466 0.9466 0.6696 0.6696 0.7072 0.0143 0.6036 0.6036 0.6174 0.5177
0.5177 0.4044 0.4044 0.3708 0.3590 0.1664 0.1696 0.1695 0.1861 0.1937
0.3207 0.3207 0.3070 0.2910 0.2735 0.2625 0.2522 0.2469 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53000718
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.27293856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18993421
PAW double counting = 61654.94266118 -60033.53104583
entropy T*S EENTRO = -0.00020376
eigenvalues EBANDS = -2577.11517507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41807861 eV
energy without entropy = -417.41787485 energy(sigma->0) = -417.41801069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2543205E-04 (-0.1632477E-07)
number of electron 674.0000010 magnetization -0.0093440
augmentation part 200.2419338 magnetization -0.0053524
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.011346 electrons x Angstroem
Tr[quadrupol] -14315.362309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.838971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10148E-02 rms(broyden)= 0.10144E-02
rms(prec ) = 0.13003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
12.1250 10.7058 3.4648 2.4881 2.4881 1.5948 1.5948 1.6919 1.5739 1.4080
0.9666 0.9666 0.6607 0.6607 0.0184 0.6943 0.6943 0.6066 0.6066 0.5732
0.5732 0.4268 0.3990 0.3702 0.3586 0.3586 0.1664 0.1697 0.1693 0.1850
0.1935 0.3247 0.3158 0.3046 0.2886 0.2620 0.2503 0.2469 0.2419 0.2419
0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49130484
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.28123329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18998341
PAW double counting = 61654.94995942 -60033.53843086
entropy T*S EENTRO = -0.00020529
eigenvalues EBANDS = -2577.06816431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41810404 eV
energy without entropy = -417.41789875 energy(sigma->0) = -417.41803561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3396
total energy-change (2. order) :-0.8556882E-04 (-0.5451483E-07)
number of electron 674.0000010 magnetization -0.0063628
augmentation part 200.2419223 magnetization -0.0031240
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011365 electrons x Angstroem
Tr[quadrupol] -14315.358287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.806499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79759E-03 rms(broyden)= 0.79707E-03
rms(prec ) = 0.10366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
12.1954 10.8921 3.4767 2.5478 2.5478 1.7065 1.7065 1.7663 1.7663 1.5063
0.9688 0.9688 0.6576 0.6576 0.7324 0.7324 0.0204 0.6061 0.6061 0.6163
0.5343 0.5343 0.3967 0.3829 0.3699 0.3699 0.1664 0.1697 0.1694 0.1846
0.1931 0.3311 0.3255 0.3063 0.2981 0.2761 0.2761 0.2599 0.2413 0.2413
0.2498 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45883343
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.30344538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18999360
PAW double counting = 61654.97965678 -60033.56846209
entropy T*S EENTRO = -0.00020659
eigenvalues EBANDS = -2577.01324139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41818961 eV
energy without entropy = -417.41798302 energy(sigma->0) = -417.41812074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1182986E-03 (-0.8502272E-07)
number of electron 674.0000010 magnetization -0.0042569
augmentation part 200.2418943 magnetization -0.0018830
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.011427 electrons x Angstroem
Tr[quadrupol] -14315.353604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.776784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64064E-03 rms(broyden)= 0.64000E-03
rms(prec ) = 0.83823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
12.2180 10.8817 3.4690 2.6308 2.6308 1.7218 1.7218 1.9972 1.7097 1.4868
0.9976 0.9976 0.8586 0.6724 0.6724 0.0205 0.7599 0.6642 0.6084 0.6084
0.5817 0.5817 0.4053 0.3873 0.3873 0.3789 0.1664 0.1696 0.1694 0.1843
0.1930 0.3545 0.3241 0.3218 0.3030 0.2928 0.2714 0.2659 0.2392 0.2392
0.2521 0.2469 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42911817
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.33254570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19004702
PAW double counting = 61654.98860045 -60033.57753706
entropy T*S EENTRO = -0.00020683
eigenvalues EBANDS = -2576.95446599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41830791 eV
energy without entropy = -417.41810108 energy(sigma->0) = -417.41823896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3436
total energy-change (2. order) :-0.1240416E-03 (-0.4231166E-07)
number of electron 674.0000010 magnetization -0.0025867
augmentation part 200.2418972 magnetization -0.0008776
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.011589 electrons x Angstroem
Tr[quadrupol] -14315.347996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.753229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45374E-03 rms(broyden)= 0.45283E-03
rms(prec ) = 0.57908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
12.2345 10.9123 3.9332 2.9874 2.5797 2.3423 1.6162 1.6162 1.5640 1.3600
1.3600 1.0064 1.0064 0.6628 0.6628 0.7710 0.6092 0.6092 0.6501 0.6199
0.6199 0.0205 0.4645 0.4036 0.3718 0.3718 0.3768 0.1662 0.1698 0.1696
0.1829 0.1921 0.2103 0.3261 0.3261 0.3131 0.2923 0.2972 0.2655 0.2718
0.2512 0.2468 0.2426 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40556310
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.32013725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18992147
PAW double counting = 61655.00886823 -60033.59788612
entropy T*S EENTRO = -0.00020802
eigenvalues EBANDS = -2576.94323539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41843195 eV
energy without entropy = -417.41822393 energy(sigma->0) = -417.41836261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.1017413E-03 (-0.5231708E-07)
number of electron 674.0000010 magnetization -0.0024875
augmentation part 200.2418817 magnetization -0.0013584
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.011672 electrons x Angstroem
Tr[quadrupol] -14315.342892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.723796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24186E-03 rms(broyden)= 0.24015E-03
rms(prec ) = 0.26498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
12.2771 4.6875 4.6875 3.0218 2.7887 1.8781 1.0286 1.0286 1.3369 1.0594
1.0594 0.9962 0.6421 0.6421 0.6936 0.6936 0.6861 0.0071 0.6318 0.5407
0.4396 0.4396 0.4255 0.3954 0.3710 0.1663 0.1781 0.1693 0.1918 0.1950
0.3243 0.3173 0.3003 0.2897 0.2758 0.2710 0.2479 0.2488 0.2441 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37612953
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.31767368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18986541
PAW double counting = 61655.01022871 -60033.59908338
entropy T*S EENTRO = -0.00020808
eigenvalues EBANDS = -2576.91647424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41853369 eV
energy without entropy = -417.41832561 energy(sigma->0) = -417.41846433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.5876132E-04 (-0.2019340E-07)
number of electron 674.0000010 magnetization -0.0027423
augmentation part 200.2418769 magnetization -0.0017549
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.011810 electrons x Angstroem
Tr[quadrupol] -14315.338951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.697146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19419E-03 rms(broyden)= 0.19206E-03
rms(prec ) = 0.19959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
12.2721 5.2001 5.2001 3.1877 2.7853 1.9384 1.3348 1.0297 1.0297 1.1074
0.9922 0.9170 0.9170 0.6601 0.6601 0.7352 0.6999 0.0071 0.6296 0.5337
0.4697 0.4697 0.4433 0.4291 0.3797 0.3587 0.1661 0.1694 0.1776 0.1915
0.1944 0.3217 0.3102 0.2988 0.2830 0.2718 0.2718 0.2405 0.2452 0.2452
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34947957
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.29863180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18973504
PAW double counting = 61655.01648735 -60033.60516483
entropy T*S EENTRO = -0.00021065
eigenvalues EBANDS = -2576.90896917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41859245 eV
energy without entropy = -417.41838180 energy(sigma->0) = -417.41852223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.6129751E-04 (-0.3715893E-07)
number of electron 674.0000010 magnetization -0.0026792
augmentation part 200.2418839 magnetization -0.0017457
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012022 electrons x Angstroem
Tr[quadrupol] -14315.333636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.637914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30829E-03 rms(broyden)= 0.30695E-03
rms(prec ) = 0.39684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
12.2810 5.8890 5.8890 3.2809 2.7612 2.0441 1.5618 1.0561 1.0561 1.3363
1.1081 0.9603 0.9603 0.6517 0.6517 0.7281 0.6942 0.6651 0.6651 0.0075
0.5439 0.4535 0.4535 0.4365 0.3871 0.3747 0.1662 0.1692 0.1759 0.1914
0.3286 0.3180 0.1943 0.2254 0.3001 0.2905 0.2809 0.2714 0.2436 0.2436
0.2547 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29024759
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.29317943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18964639
PAW double counting = 61655.01167681 -60033.60033817
entropy T*S EENTRO = -0.00020922
eigenvalues EBANDS = -2576.85517976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41865375 eV
energy without entropy = -417.41844453 energy(sigma->0) = -417.41858401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3434
total energy-change (2. order) :-0.5437325E-04 (-0.5449452E-07)
number of electron 674.0000010 magnetization -0.0016346
augmentation part 200.2418897 magnetization -0.0008588
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.012304 electrons x Angstroem
Tr[quadrupol] -14315.312701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.285752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30296E-03 rms(broyden)= 0.30160E-03
rms(prec ) = 0.41243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
12.3176 6.2480 6.2480 3.3268 2.7412 2.1686 1.7509 1.0978 1.0978 1.3606
1.1052 0.9127 0.9127 0.9014 0.6720 0.6720 0.6815 0.6815 0.6698 0.0087
0.5573 0.4214 0.4214 0.4705 0.4340 0.3917 0.3644 0.1662 0.1692 0.1753
0.1920 0.1948 0.3194 0.3194 0.2221 0.2986 0.2907 0.2809 0.2716 0.2433
0.2433 0.2549 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93808552
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.27313407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18950391
PAW double counting = 61655.02403986 -60033.61271221
entropy T*S EENTRO = -0.00020962
eigenvalues EBANDS = -2576.52296356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41870812 eV
energy without entropy = -417.41849851 energy(sigma->0) = -417.41863825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3442
total energy-change (2. order) :-0.2336555E-04 (-0.4384321E-07)
number of electron 674.0000010 magnetization -0.0013214
augmentation part 200.2418719 magnetization -0.0008445
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.012106 electrons x Angstroem
Tr[quadrupol] -14315.307846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.208917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19812E-03 rms(broyden)= 0.19601E-03
rms(prec ) = 0.26773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
12.3996 6.6952 6.6952 3.4245 2.7557 2.1480 1.7977 1.1135 1.1135 1.3590
1.1775 0.9451 0.9451 0.9694 0.6825 0.6825 0.6973 0.6973 0.6708 0.0117
0.6073 0.5386 0.4297 0.4297 0.4321 0.3906 0.3643 0.1661 0.1693 0.1759
0.1869 0.1938 0.3408 0.3193 0.3193 0.2978 0.2222 0.2886 0.2752 0.2722
0.2536 0.2431 0.2431 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86125088
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.26671447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18947259
PAW double counting = 61655.03896458 -60033.62758130
entropy T*S EENTRO = -0.00021210
eigenvalues EBANDS = -2576.45259371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41873149 eV
energy without entropy = -417.41851939 energy(sigma->0) = -417.41866079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1233979E-04 (-0.1849679E-07)
number of electron 674.0000010 magnetization -0.0007346
augmentation part 200.2418680 magnetization -0.0003752
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.012040 electrons x Angstroem
Tr[quadrupol] -14315.305691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.171852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15807E-03 rms(broyden)= 0.15545E-03
rms(prec ) = 0.21926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
11.6340 7.5289 5.9042 3.4420 2.3760 1.8730 1.6131 1.3392 1.1116 1.1116
0.9068 0.9068 0.0127 0.7639 0.5415 0.5415 0.6326 0.6326 0.6459 0.5594
0.4841 0.4841 0.4502 0.3769 0.3769 0.1662 0.1693 0.1742 0.1913 0.2253
0.3216 0.3163 0.3061 0.2899 0.2899 0.2730 0.2398 0.2440 0.2541 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82418542
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.27145904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18949418
PAW double counting = 61655.04618124 -60033.63482701
entropy T*S EENTRO = -0.00021229
eigenvalues EBANDS = -2576.41078836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41874383 eV
energy without entropy = -417.41853153 energy(sigma->0) = -417.41867306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.6613613E-05 (-0.1077181E-07)
number of electron 674.0000010 magnetization -0.0007346
augmentation part 200.2418680 magnetization -0.0003752
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.012002 electrons x Angstroem
Tr[quadrupol] -14315.305619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.171311 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82364436
Ewald energy TEWEN = 355073.88804872
-Hartree energ DENC = -404947.27906180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18954559
PAW double counting = 61655.05237023 -60033.64104073
entropy T*S EENTRO = -0.00021179
eigenvalues EBANDS = -2576.40267833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41875044 eV
energy without entropy = -417.41853866 energy(sigma->0) = -417.41867985
--------------------------------------------------------------------------------------------------------
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 -73.9204 2 -73.9110 3 -73.9175 4 -73.9222 5 -73.9153
6 -73.9085 7 -73.9120 8 -73.9095 9 -73.9287 10 -73.9116
11 -73.9222 12 -73.9072 13 -73.9222 14 -73.9269 15 -73.9234
16 -73.9169 17 -74.4395 18 -74.4449 19 -74.4249 20 -74.4304
21 -74.4346 22 -74.4340 23 -74.4217 24 -74.4445 25 -74.4271
26 -74.4294 27 -74.4358 28 -74.4330 29 -74.4432 30 -74.4455
31 -74.4423 32 -74.4318 33 -74.4388 34 -74.4262 35 -74.4542
36 -74.4383 37 -74.4366 38 -74.4283 39 -74.4311 40 -74.4415
41 -74.4229 42 -74.4215 43 -74.4287 44 -74.4192 45 -74.4169
46 -74.4330 47 -74.4809 48 -74.4251 49 -73.8965 50 -73.9237
51 -73.9491 52 -73.9402 53 -74.1000 54 -73.8858 55 -73.9215
56 -73.9351 57 -73.9351 58 -73.9134 59 -73.9317 60 -73.9112
61 -73.9327 62 -73.9333 63 -73.8982 64 -73.9350 65 -40.3257
66 -40.1863 67 -39.6859 68 -40.5547 69 -76.7141 70 -76.8209
71 -76.7354 72 -75.7413 73 -94.9744
E-fermi : -0.2668 XC(G=0): -5.1208 alpha+bet : -5.3835
Fermi energy: -0.2668113778
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3689 1.00000
2 -21.3009 1.00000
3 -20.8352 1.00000
4 -20.5574 1.00000
5 -12.6350 1.00000
6 -9.9713 1.00000
7 -9.8638 1.00000
8 -9.1644 1.00000
9 -8.5123 1.00000
10 -8.0355 1.00000
11 -8.0288 1.00000
12 -8.0263 1.00000
13 -8.0248 1.00000
14 -8.0212 1.00000
15 -8.0182 1.00000
16 -7.4549 1.00000
17 -7.3485 1.00000
18 -7.2300 1.00000
19 -7.1014 1.00000
20 -7.0967 1.00000
21 -7.0922 1.00000
22 -6.9946 1.00000
23 -6.9541 1.00000
24 -6.9517 1.00000
25 -6.9493 1.00000
26 -6.9408 1.00000
27 -6.9367 1.00000
28 -6.9348 1.00000
29 -6.9321 1.00000
30 -6.9256 1.00000
31 -6.8421 1.00000
32 -6.5009 1.00000
33 -6.4923 1.00000
34 -6.4901 1.00000
35 -6.3676 1.00000
36 -6.1942 1.00000
37 -6.1933 1.00000
38 -6.1917 1.00000
39 -6.1888 1.00000
40 -6.1853 1.00000
41 -6.1850 1.00000
42 -6.1810 1.00000
43 -6.1804 1.00000
44 -6.1795 1.00000
45 -6.1770 1.00000
46 -6.1761 1.00000
47 -6.1723 1.00000
48 -6.1702 1.00000
49 -6.1669 1.00000
50 -6.1112 1.00000
51 -6.0882 1.00000
52 -6.0864 1.00000
53 -6.0433 1.00000
54 -6.0286 1.00000
55 -6.0254 1.00000
56 -6.0184 1.00000
57 -6.0154 1.00000
58 -6.0147 1.00000
59 -5.9855 1.00000
60 -5.8507 1.00000
61 -5.8324 1.00000
62 -5.8299 1.00000
63 -5.8258 1.00000
64 -5.8157 1.00000
65 -5.7482 1.00000
66 -5.7048 1.00000
67 -5.7020 1.00000
68 -5.7012 1.00000
69 -5.6957 1.00000
70 -5.6941 1.00000
71 -5.6930 1.00000
72 -5.6456 1.00000
73 -5.3631 1.00000
74 -5.3546 1.00000
75 -5.3521 1.00000
76 -5.3491 1.00000
77 -5.3483 1.00000
78 -5.3378 1.00000
79 -5.2704 1.00000
80 -5.2556 1.00000
81 -5.2412 1.00000
82 -5.2091 1.00000
83 -5.1948 1.00000
84 -5.1899 1.00000
85 -5.1882 1.00000
86 -5.1839 1.00000
87 -5.1818 1.00000
88 -5.1546 1.00000
89 -5.1515 1.00000
90 -5.1494 1.00000
91 -5.1466 1.00000
92 -5.1430 1.00000
93 -5.1376 1.00000
94 -4.8078 1.00000
95 -4.7573 1.00000
96 -4.7522 1.00000
97 -4.7388 1.00000
98 -4.7337 1.00000
99 -4.7311 1.00000
100 -4.7236 1.00000
101 -4.6919 1.00000
102 -4.6884 1.00000
103 -4.6851 1.00000
104 -4.6822 1.00000
105 -4.6790 1.00000
106 -4.6782 1.00000
107 -4.6763 1.00000
108 -4.6725 1.00000
109 -4.6714 1.00000
110 -4.6678 1.00000
111 -4.6659 1.00000
112 -4.6340 1.00000
113 -4.5555 1.00000
114 -4.5500 1.00000
115 -4.5460 1.00000
116 -4.5434 1.00000
117 -4.5429 1.00000
118 -4.5357 1.00000
119 -4.3131 1.00000
120 -4.2656 1.00000
121 -4.2648 1.00000
122 -4.2572 1.00000
123 -4.2499 1.00000
124 -4.2471 1.00000
125 -4.2423 1.00000
126 -4.2402 1.00000
127 -4.2317 1.00000
128 -4.1771 1.00000
129 -4.1733 1.00000
130 -4.1587 1.00000
131 -4.1350 1.00000
132 -4.1241 1.00000
133 -4.1069 1.00000
134 -4.0954 1.00000
135 -4.0942 1.00000
136 -4.0892 1.00000
137 -4.0885 1.00000
138 -4.0004 1.00000
139 -3.9598 1.00000
140 -3.9557 1.00000
141 -3.9524 1.00000
142 -3.9489 1.00000
143 -3.9459 1.00000
144 -3.9346 1.00000
145 -3.9302 1.00000
146 -3.9250 1.00000
147 -3.8858 1.00000
148 -3.8184 1.00000
149 -3.8164 1.00000
150 -3.7261 1.00000
151 -3.7220 1.00000
152 -3.7188 1.00000
153 -3.7167 1.00000
154 -3.7082 1.00000
155 -3.6909 1.00000
156 -3.6311 1.00000
157 -3.6173 1.00000
158 -3.6158 1.00000
159 -3.6059 1.00000
160 -3.4766 1.00000
161 -3.4709 1.00000
162 -3.4644 1.00000
163 -3.4599 1.00000
164 -3.4582 1.00000
165 -3.4569 1.00000
166 -3.4000 1.00000
167 -3.3662 1.00000
168 -3.3632 1.00000
169 -3.3618 1.00000
170 -3.3529 1.00000
171 -3.3437 1.00000
172 -3.3395 1.00000
173 -3.3368 1.00000
174 -3.3052 1.00000
175 -3.2938 1.00000
176 -3.2879 1.00000
177 -3.2800 1.00000
178 -3.2754 1.00000
179 -3.2719 1.00000
180 -3.2702 1.00000
181 -3.2668 1.00000
182 -3.2635 1.00000
183 -3.2609 1.00000
184 -3.2576 1.00000
185 -3.2551 1.00000
186 -3.2532 1.00000
187 -3.2510 1.00000
188 -3.2480 1.00000
189 -3.2463 1.00000
190 -3.2400 1.00000
191 -3.2366 1.00000
192 -3.2356 1.00000
193 -3.2292 1.00000
194 -3.1951 1.00000
195 -3.1392 1.00000
196 -3.1317 1.00000
197 -3.1294 1.00000
198 -3.1210 1.00000
199 -3.1194 1.00000
200 -3.1028 1.00000
201 -3.0816 1.00000
202 -3.0707 1.00000
203 -3.0628 1.00000
204 -3.0575 1.00000
205 -3.0507 1.00000
206 -3.0298 1.00000
207 -3.0014 1.00000
208 -2.9778 1.00000
209 -2.9673 1.00000
210 -2.9606 1.00000
211 -2.9506 1.00000
212 -2.9486 1.00000
213 -2.9369 1.00000
214 -2.9337 1.00000
215 -2.9070 1.00000
216 -2.7902 1.00000
217 -2.5679 1.00000
218 -2.5587 1.00000
219 -2.5585 1.00000
220 -2.5551 1.00000
221 -2.5475 1.00000
222 -2.5455 1.00000
223 -2.5252 1.00000
224 -2.5005 1.00000
225 -2.4989 1.00000
226 -2.4938 1.00000
227 -2.4889 1.00000
228 -2.4867 1.00000
229 -2.4783 1.00000
230 -2.4398 1.00000
231 -2.4351 1.00000
232 -2.4280 1.00000
233 -2.3824 1.00000
234 -2.3696 1.00000
235 -2.3638 1.00000
236 -2.2974 1.00000
237 -2.2922 1.00000
238 -2.2910 1.00000
239 -2.2814 1.00000
240 -2.2773 1.00000
241 -2.2760 1.00000
242 -2.2703 1.00000
243 -2.2034 1.00000
244 -2.1975 1.00000
245 -2.1964 1.00000
246 -2.1887 1.00000
247 -2.1517 1.00000
248 -2.0837 1.00000
249 -1.9274 1.00000
250 -1.9111 1.00000
251 -1.9072 1.00000
252 -1.8916 1.00000
253 -1.8899 1.00000
254 -1.8885 1.00000
255 -1.8571 1.00000
256 -1.8346 1.00000
257 -1.8321 1.00000
258 -1.8222 1.00000
259 -1.8149 1.00000
260 -1.8091 1.00000
261 -1.8077 1.00000
262 -1.8064 1.00000
263 -1.7851 1.00000
264 -1.7807 1.00000
265 -1.7790 1.00000
266 -1.7757 1.00000
267 -1.7745 1.00000
268 -1.7636 1.00000
269 -1.6201 1.00000
270 -1.6110 1.00000
271 -1.6067 1.00000
272 -1.5992 1.00000
273 -1.5902 1.00000
274 -1.5854 1.00000
275 -1.5539 1.00000
276 -1.5411 1.00000
277 -1.5392 1.00000
278 -1.5353 1.00000
279 -1.5230 1.00000
280 -1.5049 1.00000
281 -1.4940 1.00000
282 -1.4884 1.00000
283 -1.4812 1.00000
284 -1.4742 1.00000
285 -1.4676 1.00000
286 -1.4567 1.00000
287 -1.4450 1.00000
288 -1.3404 1.00000
289 -1.3337 1.00000
290 -1.3276 1.00000
291 -1.3244 1.00000
292 -1.3167 1.00000
293 -1.3138 1.00000
294 -1.2988 1.00000
295 -1.2170 1.00000
296 -1.2110 1.00000
297 -1.2050 1.00000
298 -1.0424 1.00000
299 -1.0171 1.00000
300 -1.0037 1.00000
301 -0.8165 1.00000
302 -0.8077 1.00000
303 -0.8020 1.00000
304 -0.7988 1.00000
305 -0.7970 1.00000
306 -0.7927 1.00000
307 -0.7392 1.00000
308 -0.7346 1.00000
309 -0.6675 1.00000
310 -0.6212 1.00000
311 -0.6089 1.00000
312 -0.6021 1.00000
313 -0.5994 1.00000
314 -0.5831 1.00000
315 -0.5421 1.00000
316 -0.4886 1.00000
317 -0.4794 1.00000
318 -0.4367 1.00001
319 -0.4015 1.00047
320 -0.3980 1.00065
321 -0.3954 1.00084
322 -0.2988 0.93678
323 -0.2785 0.69199
324 -0.2406 0.11639
325 -0.2364 0.07603
326 -0.2338 0.05491
327 -0.2306 0.03201
328 -0.2287 0.02029
329 -0.2263 0.00747
330 -0.2236 -0.00481
331 -0.2196 -0.01821
332 -0.2156 -0.02742
333 -0.2108 -0.03350
334 -0.2091 -0.03462
335 -0.1960 -0.03117
336 -0.1664 -0.00779
337 -0.1653 -0.00727
338 -0.1603 -0.00512
339 -0.0332 -0.00000
340 -0.0164 -0.00000
341 0.0016 -0.00000
342 0.0038 -0.00000
343 0.0128 -0.00000
344 0.0144 -0.00000
345 0.0165 -0.00000
346 0.0223 -0.00000
347 0.0282 -0.00000
348 0.0312 -0.00000
349 0.0362 -0.00000
350 0.0377 -0.00000
351 0.0434 -0.00000
352 0.0466 -0.00000
353 0.1490 -0.00000
354 0.3114 -0.00000
355 0.3153 -0.00000
356 0.3215 -0.00000
357 0.3447 -0.00000
358 0.3452 -0.00000
359 0.3476 -0.00000
360 0.4208 -0.00000
361 0.6719 -0.00000
362 0.6909 -0.00000
363 0.7359 -0.00000
364 1.7976 0.00000
365 1.7999 0.00000
366 1.8023 0.00000
367 1.8028 0.00000
368 1.8047 0.00000
369 1.8056 0.00000
370 2.0258 0.00000
371 2.0499 0.00000
372 2.1062 0.00000
373 2.1177 0.00000
374 2.1231 0.00000
375 2.1265 0.00000
376 2.1422 0.00000
377 2.1659 0.00000
378 2.2371 0.00000
379 2.3187 0.00000
380 2.3292 0.00000
381 2.3330 0.00000
382 2.3396 0.00000
383 2.3448 0.00000
384 2.4142 0.00000
385 2.4662 0.00000
386 2.4713 0.00000
387 2.4910 0.00000
388 2.8063 0.00000
389 2.8106 0.00000
390 2.8256 0.00000
391 3.2931 0.00000
392 3.4200 0.00000
393 3.4367 0.00000
394 3.4489 0.00000
395 3.4819 0.00000
396 3.5297 0.00000
397 3.7228 0.00000
398 4.2821 0.00000
399 4.3995 0.00000
400 4.4328 0.00000
401 4.4477 0.00000
402 4.4596 0.00000
403 4.5368 0.00000
404 4.8204 0.00000
405 4.9218 0.00000
406 5.2119 0.00000
407 5.2546 0.00000
408 5.2796 0.00000
409 5.3163 0.00000
410 5.3294 0.00000
411 5.3506 0.00000
412 5.3928 0.00000
413 5.5797 0.00000
414 5.7202 0.00000
415 5.7346 0.00000
416 5.7850 0.00000
417 5.8461 0.00000
418 5.8516 0.00000
419 5.8855 0.00000
420 5.9159 0.00000
421 6.0852 0.00000
422 6.2312 0.00000
423 6.2802 0.00000
424 6.3347 0.00000
425 6.3663 0.00000
426 6.4100 0.00000
427 6.4126 0.00000
428 6.4283 0.00000
429 6.5035 0.00000
430 6.5938 0.00000
431 6.7645 0.00000
432 6.7939 0.00000
433 6.8394 0.00000
434 6.8589 0.00000
435 6.8939 0.00000
436 7.0463 0.00000
437 7.0503 0.00000
438 7.0776 0.00000
439 7.1114 0.00000
440 7.1308 0.00000
441 7.2430 0.00000
442 7.3003 0.00000
443 7.3329 0.00000
444 7.3731 0.00000
445 7.4177 0.00000
446 7.4389 0.00000
447 7.4816 0.00000
448 7.5160 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3689 1.00000
2 -21.3009 1.00000
3 -20.8351 1.00000
4 -20.5573 1.00000
5 -12.6349 1.00000
6 -9.9695 1.00000
7 -9.6220 1.00000
8 -9.1647 1.00000
9 -8.9427 1.00000
10 -8.3333 1.00000
11 -8.3304 1.00000
12 -8.2726 1.00000
13 -7.6421 1.00000
14 -7.4441 1.00000
15 -7.4399 1.00000
16 -7.3343 1.00000
17 -7.3081 1.00000
18 -7.1334 1.00000
19 -7.1140 1.00000
20 -7.1053 1.00000
21 -7.0986 1.00000
22 -7.0709 1.00000
23 -6.9281 1.00000
24 -6.9238 1.00000
25 -6.8735 1.00000
26 -6.8622 1.00000
27 -6.7697 1.00000
28 -6.7664 1.00000
29 -6.7339 1.00000
30 -6.7016 1.00000
31 -6.6997 1.00000
32 -6.6103 1.00000
33 -6.5993 1.00000
34 -6.5771 1.00000
35 -6.4979 1.00000
36 -6.4866 1.00000
37 -6.4790 1.00000
38 -6.3875 1.00000
39 -6.3698 1.00000
40 -6.3671 1.00000
41 -6.3474 1.00000
42 -6.3377 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) -37.76516
E6 (eV) : -19.9723
E8 (eV) : -17.7928
% 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 390484.89402390172.70451************ -225.32807 -203.93722 1.22493
Hartree400769.26248400483.02160************ -169.49203 -176.51853 30.21937
E(xc) -2991.73762 -2991.62613 -3009.76212 -0.21647 -0.13545 -0.15947
Local ************************809740.57974 382.86124 385.40797 -37.41678
n-local 306.42000 300.61714 241.28835 1.09720 2.42518 2.07129
augment 3337.66246 3338.71110 3448.98918 0.24986 -1.44259 -0.52819
Kinetic 9882.90951 9865.49446 10139.43358 10.50844 -4.36372 4.99958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74141 -39.67355 -26.83670 0.02265 0.01777 -0.01491
-------------------------------------------------------------------------------------
Total -65.99697 -66.62432 -1.63682 -0.29717 1.45341 0.39582
in kB -34.19019 -34.51520 -0.84797 -0.15395 0.75295 0.20506
external pressure = -23.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.130E+00 -.600E+00 0.288E+04 0.110E+00 0.600E+00 -.288E+04 0.213E-01 0.357E-02 -.106E+01 0.178E-03 -.220E-04 -.911E-03
0.124E+00 -.179E+01 0.107E+04 -.133E+00 0.181E+01 -.107E+04 0.845E-02 -.165E-01 -.360E+00 0.269E-03 0.337E-03 -.401E-02
-.188E+01 0.558E+00 0.107E+04 0.187E+01 -.534E+00 -.107E+04 0.149E-01 -.290E-01 -.418E+00 0.385E-04 0.130E-03 -.405E-02
-.273E+01 -.228E+01 0.107E+04 0.270E+01 0.233E+01 -.107E+04 0.347E-01 -.477E-01 -.360E+00 0.265E-04 0.352E-03 -.406E-02
0.366E+01 0.511E+00 0.108E+04 -.364E+01 -.474E+00 -.108E+04 -.211E-01 -.367E-01 -.338E+00 0.395E-03 0.202E-03 -.395E-02
-.376E+00 0.133E+01 0.106E+04 0.353E+00 -.133E+01 -.106E+04 0.220E-01 -.201E-02 -.360E+00 0.812E-04 0.151E-03 -.398E-02
0.236E+01 0.356E+01 0.107E+04 -.235E+01 -.358E+01 -.107E+04 -.112E-01 0.149E-01 -.348E+00 0.266E-03 -.106E-03 -.394E-02
0.833E+00 -.140E+01 0.107E+04 -.819E+00 0.141E+01 -.107E+04 -.808E-02 -.110E-01 -.329E+00 0.193E-03 -.180E-05 -.397E-02
0.197E+01 0.254E+01 0.107E+04 -.191E+01 -.255E+01 -.107E+04 -.757E-01 -.452E-02 -.428E+00 0.174E-03 -.233E-03 -.399E-02
-.356E+01 0.929E+00 0.107E+04 0.353E+01 -.860E+00 -.107E+04 0.361E-01 -.714E-01 -.434E+00 -.243E-03 -.948E-04 -.402E-02
-.153E+00 -.587E+01 0.107E+04 0.169E+00 0.590E+01 -.107E+04 -.185E-01 -.348E-01 -.339E+00 -.218E-03 0.116E-03 -.398E-02
0.176E+01 0.885E+00 0.108E+04 -.174E+01 -.883E+00 -.108E+04 -.162E-01 -.527E-02 -.358E+00 -.191E-03 -.400E-04 -.393E-02
0.258E+01 -.535E+01 0.107E+04 -.256E+01 0.535E+01 -.107E+04 -.232E-01 -.817E-02 -.345E+00 -.800E-04 0.903E-04 -.390E-02
-.268E+01 0.385E+01 0.107E+04 0.270E+01 -.384E+01 -.107E+04 -.171E-01 -.192E-01 -.366E+00 -.266E-03 -.384E-03 -.388E-02
-.673E+00 0.677E+00 0.107E+04 0.666E+00 -.692E+00 -.107E+04 0.663E-02 0.844E-02 -.407E+00 -.243E-04 -.939E-04 -.381E-02
-.134E+01 0.508E+01 0.107E+04 0.128E+01 -.507E+01 -.107E+04 0.650E-01 -.177E-01 -.413E+00 -.176E-03 -.229E-03 -.388E-02
0.319E+00 -.242E+01 0.106E+04 -.297E+00 0.229E+01 -.106E+04 -.214E-01 0.127E+00 -.505E+00 -.250E-03 -.198E-03 -.388E-02
0.103E+02 0.183E+02 -.741E+03 -.103E+02 -.183E+02 0.741E+03 -.101E+00 -.516E-01 0.299E+00 0.972E-04 -.147E-03 -.430E-02
0.167E+02 -.452E+01 -.736E+03 -.167E+02 0.451E+01 0.735E+03 -.841E-02 -.133E-01 0.312E+00 0.974E-04 0.113E-03 -.450E-02
0.100E+02 0.102E+02 -.756E+03 -.101E+02 -.102E+02 0.755E+03 0.541E-01 -.300E-01 0.427E+00 0.356E-03 -.842E-04 -.435E-02
0.136E+01 -.311E+01 -.760E+03 -.140E+01 0.306E+01 0.759E+03 0.387E-01 0.434E-01 0.444E+00 0.275E-03 0.225E-03 -.432E-02
0.316E+01 0.145E+02 -.768E+03 -.312E+01 -.145E+02 0.768E+03 -.382E-01 -.294E-01 0.410E+00 0.125E-03 0.403E-04 -.428E-02
-.513E+01 -.675E+01 -.772E+03 0.511E+01 0.673E+01 0.772E+03 0.164E-01 0.152E-01 0.426E+00 0.148E-03 0.355E-03 -.432E-02
0.294E+01 0.514E+01 -.772E+03 -.295E+01 -.516E+01 0.772E+03 0.187E-02 0.187E-01 0.436E+00 0.205E-03 0.711E-04 -.435E-02
0.682E+01 -.607E+01 -.766E+03 -.680E+01 0.613E+01 0.766E+03 -.240E-01 -.675E-01 0.399E+00 0.177E-03 0.278E-03 -.442E-02
-.178E+02 -.661E+01 -.752E+03 0.177E+02 0.655E+01 0.752E+03 0.289E-01 0.444E-01 0.386E+00 -.145E-03 0.337E-04 -.407E-02
-.889E+01 0.157E+02 -.744E+03 0.899E+01 -.157E+02 0.743E+03 -.846E-01 -.362E-01 0.507E+00 -.242E-03 -.369E-03 -.402E-02
-.126E+01 -.685E+01 -.732E+03 0.120E+01 0.686E+01 0.731E+03 0.289E-01 -.259E-01 0.186E+00 -.226E-03 -.131E-03 -.416E-02
-.111E+02 0.689E+01 -.769E+03 0.110E+02 -.690E+01 0.769E+03 0.625E-01 -.134E-01 0.386E+00 -.214E-03 -.295E-03 -.408E-02
-.656E+01 -.191E+02 -.758E+03 0.658E+01 0.191E+02 0.758E+03 -.150E-01 0.172E-01 0.382E+00 -.440E-04 0.183E-03 -.426E-02
-.200E+01 -.199E+01 -.774E+03 0.196E+01 0.200E+01 0.774E+03 0.378E-01 -.301E-01 0.462E+00 -.639E-04 -.193E-03 -.422E-02
0.532E+01 -.227E+02 -.779E+03 -.531E+01 0.224E+02 0.779E+03 -.147E-01 0.263E+00 -.166E-01 -.279E-03 0.104E-03 -.434E-02
-.397E+01 0.691E+01 -.770E+03 0.400E+01 -.687E+01 0.770E+03 -.252E-01 -.527E-01 0.455E+00 -.270E-03 -.194E-03 -.422E-02
0.153E+02 0.613E+02 -.244E+04 -.148E+02 -.617E+02 0.244E+04 -.441E+00 0.422E+00 0.702E+00 0.103E-03 -.185E-03 -.123E-02
0.305E+02 0.602E+02 -.260E+04 -.304E+02 -.604E+02 0.260E+04 -.909E-01 0.811E-01 0.100E+01 0.202E-03 0.629E-05 -.132E-02
0.725E+02 0.549E+02 -.250E+04 -.730E+02 -.560E+02 0.250E+04 0.542E+00 0.108E+01 0.202E+01 0.282E-03 -.133E-03 -.141E-02
-.100E+02 0.733E+02 -.258E+04 0.100E+02 -.732E+02 0.258E+04 -.162E-01 -.660E-01 0.701E+00 -.651E-04 0.405E-05 -.132E-02
0.277E+02 -.874E+02 -.244E+04 -.271E+02 0.883E+02 0.243E+04 -.596E+00 -.994E+00 0.265E+01 0.104E-03 0.110E-04 -.125E-02
0.144E+02 -.245E+02 -.262E+04 -.146E+02 0.247E+02 0.261E+04 0.103E+00 -.211E+00 0.933E+00 -.883E-04 0.200E-03 -.137E-02
0.530E+02 -.236E+02 -.257E+04 -.535E+02 0.239E+02 0.257E+04 0.530E+00 -.249E+00 0.131E+01 0.658E-04 0.255E-03 -.137E-02
0.729E+01 0.833E+01 -.263E+04 -.733E+01 -.825E+01 0.263E+04 0.425E-01 -.958E-01 0.996E+00 0.103E-03 0.244E-03 -.130E-02
0.112E+02 0.132E+02 -.263E+04 -.113E+02 -.133E+02 0.263E+04 0.194E-01 0.112E+00 0.984E+00 0.891E-04 -.175E-03 -.119E-02
-.935E+01 0.133E+02 -.262E+04 0.919E+01 -.133E+02 0.262E+04 0.157E+00 -.121E-01 0.972E+00 -.103E-03 -.999E-04 -.108E-02
-.317E+02 0.201E+02 -.262E+04 0.317E+02 -.201E+02 0.262E+04 0.340E-01 -.186E-01 0.947E+00 -.230E-03 -.151E-03 -.120E-02
-.835E+02 0.256E+02 -.253E+04 0.834E+02 -.257E+02 0.253E+04 0.355E-01 0.101E+00 0.301E+00 -.288E-03 -.154E-03 -.103E-02
-.185E+02 -.332E+02 -.262E+04 0.185E+02 0.331E+02 0.262E+04 0.866E-02 0.468E-01 0.104E+01 0.222E-04 0.116E-03 -.120E-02
-.455E+02 -.801E+02 -.247E+04 0.458E+02 0.799E+02 0.247E+04 -.264E+00 0.176E+00 0.494E+00 -.706E-04 -.842E-04 -.109E-02
-.294E+01 -.611E+02 -.261E+04 0.311E+01 0.614E+02 0.261E+04 -.190E+00 -.237E+00 0.105E+01 -.366E-04 0.360E-04 -.119E-02
-.472E+02 -.303E+02 -.260E+04 0.471E+02 0.303E+02 0.260E+04 0.443E-01 0.189E-01 0.101E+01 -.967E-04 0.110E-03 -.105E-02
-.220E+02 0.338E+02 -.218E+03 0.223E+02 -.345E+02 0.210E+03 -.475E+00 0.692E+00 0.766E+01 -.122E-04 0.187E-05 0.129E-03
-.215E+02 0.579E+01 -.228E+03 0.223E+02 -.821E+01 0.221E+03 -.740E+00 0.207E+01 0.701E+01 -.403E-05 -.139E-04 0.129E-03
-.128E+02 0.460E+02 -.320E+03 0.175E+02 -.508E+02 0.324E+03 -.464E+01 0.487E+01 -.367E+01 0.416E-04 -.263E-04 0.156E-03
0.177E+02 -.896E+02 -.345E+03 -.175E+02 0.975E+02 0.350E+03 -.226E+00 -.756E+01 -.403E+01 0.186E-04 0.142E-04 0.146E-03
-.112E+03 -.253E+03 -.170E+04 0.115E+03 0.291E+03 0.171E+04 -.304E+01 -.371E+02 -.829E+01 -.141E-04 -.479E-04 0.757E-03
0.162E+03 -.213E+02 -.183E+04 -.188E+03 0.670E+01 0.180E+04 0.264E+02 0.146E+02 0.281E+02 0.983E-04 -.597E-04 0.958E-03
-.175E+03 0.248E+03 -.170E+04 0.191E+03 -.276E+03 0.173E+04 -.155E+02 0.282E+02 -.249E+02 -.515E-04 -.825E-05 0.685E-03
0.273E+03 0.903E+02 -.171E+04 -.320E+03 -.101E+03 0.171E+04 0.460E+02 0.109E+02 -.346E+01 0.293E-04 -.582E-04 0.756E-03
-.140E+03 -.635E+02 -.183E+04 0.140E+03 0.676E+02 0.184E+04 -.457E+00 -.441E+01 -.179E+02 -.291E-04 -.439E-04 0.716E-03
-----------------------------------------------------------------------------------------------
-.472E+02 -.121E+02 0.194E+02 -.824E-12 -.227E-12 -.127E-10 0.472E+02 0.121E+02 -.192E+02 0.589E-04 -.253E-03 -.162E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99202 6.36140 0.03341 0.000892 0.001983 -0.017171
9.60832 8.76283 0.02905 0.001021 0.004621 -0.018749
8.22305 6.36210 0.03801 0.001269 0.005336 -0.013465
6.83545 8.76206 0.03951 0.002776 0.003439 -0.000492
12.37795 3.96024 0.03547 -0.006419 0.003706 -0.021859
10.99467 1.55956 0.03628 -0.000310 -0.001302 -0.005801
9.60822 3.96166 0.03500 0.003108 0.002013 -0.007564
2.67735 1.56086 0.02755 0.001848 -0.004156 -0.020125
15.15196 8.76223 0.04336 0.001223 0.004662 -0.001340
13.76348 6.36256 0.03421 0.000647 0.007173 -0.022105
12.37778 8.76249 0.03513 0.000788 0.003250 -0.016544
5.45093 6.36119 0.03648 0.002214 0.007241 -0.013128
8.22152 1.56030 0.03508 0.003717 0.001741 -0.009645
6.83730 3.96077 0.04044 0.006168 0.000653 -0.018818
5.44985 1.55956 0.03585 0.003085 0.000296 -0.020167
4.06418 3.95990 0.03502 0.001020 0.003466 -0.032342
12.37789 7.15880 2.32644 -0.000215 0.000897 0.002747
10.99005 4.75740 2.33108 0.000594 -0.004522 0.005939
9.60593 7.16108 2.32876 0.005632 0.003667 0.001375
13.76452 4.75852 2.32149 -0.002403 0.000208 -0.014088
10.99255 9.55833 2.32983 -0.001275 -0.002862 0.007763
4.06418 2.35651 2.32481 -0.002659 -0.006092 -0.013149
8.22321 9.55885 2.32394 0.005679 -0.004375 0.014706
12.37959 2.35457 2.32877 -0.007926 -0.016362 -0.010037
8.22034 4.76026 2.33462 0.002017 -0.002849 0.000091
6.83345 7.15687 2.33700 -0.002494 -0.005954 0.010989
5.45031 4.75811 2.32980 -0.003297 -0.003484 -0.008211
15.15356 7.15630 2.33404 -0.000781 -0.006572 0.011571
9.60916 2.35584 2.32853 0.000850 -0.011685 0.011369
13.76414 9.55863 2.33149 -0.000845 -0.006355 0.011989
6.83542 2.35778 2.33181 0.004418 -0.006846 -0.000435
16.53758 9.54812 2.34372 0.001454 -0.010423 0.019193
5.45598 3.14905 4.58326 -0.017132 -0.020478 -0.030226
4.05804 5.54840 4.57276 -0.007056 -0.018107 -0.036182
2.66658 3.14684 4.57312 -0.014610 -0.012016 -0.031439
12.37091 5.54762 4.57694 0.000156 -0.006699 -0.006142
6.83955 0.75483 4.58819 0.000436 -0.008654 0.000886
10.99212 7.95102 4.58567 -0.001122 -0.002103 -0.001252
4.06228 0.75150 4.58397 -0.004320 -0.000800 -0.000586
13.76386 7.95912 4.58361 -0.001299 -0.008560 0.004105
9.60458 5.54800 4.59248 0.018249 -0.013128 -0.020306
8.23077 3.15051 4.58989 0.012185 -0.012576 -0.004973
6.83617 5.54907 4.59243 -0.024681 -0.017858 -0.032479
10.98711 3.15004 4.59250 -0.007012 -0.018114 0.009404
8.22161 7.95378 4.58663 -0.003352 0.020126 -0.020062
1.28708 0.74833 4.58574 -0.002353 -0.018326 0.014068
5.45025 7.93552 4.62028 -0.002230 -0.019498 0.012675
9.60900 0.75084 4.59016 -0.000489 -0.013763 0.018324
6.84983 3.91828 6.88109 -0.010341 -0.016053 -0.032640
5.45040 1.53388 6.88627 -0.015907 -0.008626 -0.006578
4.03465 3.90485 6.82825 -0.002354 -0.010359 -0.041081
8.22170 1.54149 6.90118 0.002240 -0.010599 -0.000332
5.44409 6.32483 6.88172 -0.014451 -0.043669 0.057625
15.14046 8.75378 6.89368 -0.004628 -0.023633 0.016473
13.73504 6.35203 6.84773 0.000808 -0.020427 -0.020963
12.37196 8.75067 6.88525 -0.001357 -0.016453 0.008515
2.66916 1.53170 6.88378 -0.011995 -0.004865 -0.008228
12.36405 3.94166 6.88677 -0.005182 -0.010989 -0.017323
10.98809 1.54337 6.88982 -0.003976 -0.010438 0.021229
9.60672 3.93846 6.92025 -0.011817 -0.002927 0.000011
9.60507 8.74114 6.88441 0.000851 0.003765 0.007789
8.22957 6.34506 6.87813 -0.002527 -0.002676 -0.059352
6.84133 8.75043 6.89114 -0.016767 -0.010067 0.025400
10.98517 6.34289 6.88759 0.000811 -0.000044 0.002443
8.54979 3.25959 9.47661 -0.158118 0.059166 -0.135212
8.12076 5.38579 8.97094 -0.027043 -0.356516 -0.439500
5.49677 4.84732 9.53726 0.051004 0.105075 0.283060
4.91837 6.30158 9.52243 -0.046884 0.341300 0.454724
8.03129 5.69999 9.90750 0.207780 0.591385 1.017324
4.87628 5.45674 9.05407 -0.038621 0.018726 -0.200261
8.51296 3.30873 10.46395 0.409105 -0.113082 0.297559
6.32317 4.31413 11.04366 -0.203467 0.052524 0.040367
7.76050 4.60979 11.09063 -0.064330 -0.300478 -0.959360
-----------------------------------------------------------------------------------
total drift: -0.000382 0.000160 -0.004374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1839138484 eV
energy without entropy= -455.1837020629 energy(sigma->0) = -455.18384325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.376 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.188 7.830
48 0.365 0.273 7.199 7.837
49 0.375 0.216 7.218 7.810
50 0.376 0.215 7.203 7.793
51 0.371 0.213 7.216 7.800
52 0.377 0.218 7.201 7.795
53 0.356 0.225 7.192 7.773
54 0.374 0.212 7.208 7.795
55 0.375 0.213 7.212 7.799
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.792
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.221 7.215 7.815
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.202 7.793
65 1.138 0.623 0.339 2.100
66 1.144 0.670 0.341 2.154
67 1.134 0.665 0.341 2.140
68 1.184 0.640 0.360 2.183
69 0.150 0.637 0.000 0.787
70 0.147 0.641 0.000 0.788
71 0.149 0.636 0.000 0.786
72 0.153 0.629 0.000 0.782
73 0.520 0.668 0.101 1.289
--------------------------------------------------
tot 29.41 21.43 462.33 513.17
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): 5995.462
User time (sec): 4687.008
System time (sec): 1308.454
Elapsed time (sec): 6001.350
Maximum memory used (kb): 216128.
Average memory used (kb): N/A
Minor page faults: 145087
Major page faults: 0
Voluntary context switches: 3635