iterations/neb0_image04_iter34_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 03:51:22
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 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 14 2.77 4 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 8 2.77 6 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 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80
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 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 22 2.80 23 2.80
24 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 32 2.80
28 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 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.662 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 0.162 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 2.80 25 2.80
31 2.80
15 0.410 0.162 0.001- 11 2.77 2 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 20 2.77 19 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.79 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 27 2.77 17 2.77 22 2.77 24 2.77
18 2.77 16 2.79 5 2.79 10 2.80
21 0.494 0.996 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 31 2.77 24 2.77 21 2.77 39 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 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.78
32 2.78 6 2.80 5 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 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 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 25 2.77 43 2.77 31 2.77 20 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.77 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 2.80 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 22 2.77 27 2.77 42 2.77 21 2.77 30 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 27 2.77 22 2.77 42 2.77 39 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.77 33 2.78 40 2.78
43 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77
34 2.77 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 20 2.77 55 2.77 41 2.77 44 2.77 17 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 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.80 56 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 38 2.77 33 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- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.78
19 2.78 62 2.79 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77
43 2.77 49 2.78 52 2.81 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 45 2.77 42 2.77
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 35 2.77 48 2.77 36 2.77 29 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 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 23 2.77 45 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 63 2.78 46 2.78
28 2.78 48 2.79 54 2.79 32 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 42 2.77 44 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.79 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 2.79 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 2.79 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 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 2.81
53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 34 2.80
51 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80
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 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 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- 63 2.76 62 2.77 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.77 60 2.77 63 2.78 53 2.79 41 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 45 2.80 53 2.80
46 2.80
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 0.604 0.338 0.326- 71 1.00 66 2.24
66 0.452 0.561 0.309- 69 0.98 65 2.24 62 2.30
67 0.244 0.504 0.328- 70 1.00 68 1.58
68 0.115 0.657 0.328- 70 0.98 67 1.58 53 2.69
69 0.426 0.598 0.340- 66 0.98
70 0.156 0.568 0.311- 68 0.98 67 1.00
71 0.593 0.344 0.360- 65 1.00
72 0.348 0.446 0.381-
73 0.459 0.482 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)
0.660172150 0.662531700 0.001125870
0.410320920 0.912628810 0.000984260
0.410393640 0.662586580 0.001284890
0.160249000 0.912562180 0.001318850
0.910244540 0.412441390 0.001205600
0.910449600 0.162439970 0.001201290
0.660329430 0.412590780 0.001166210
0.160177620 0.162581460 0.000930390
0.910357830 0.912573520 0.001449580
0.910104140 0.662630160 0.001166610
0.660122760 0.912601200 0.001190080
0.160396580 0.662488680 0.001224860
0.660300300 0.162496490 0.001168850
0.410423000 0.412512200 0.001374260
0.410337170 0.162428590 0.001220170
0.160360610 0.412410970 0.001204980
0.743666790 0.745569900 0.080109930
0.743561090 0.495486920 0.080249710
0.493484800 0.745822080 0.080193520
0.993759360 0.495587180 0.079970210
0.493726130 0.995522940 0.080221840
0.243841140 0.245474270 0.080076950
0.243877010 0.995618480 0.079985270
0.994008540 0.245314440 0.080210260
0.493475720 0.495810800 0.080395470
0.243630060 0.745376930 0.080465020
0.243785350 0.495569720 0.080263690
0.994166290 0.745292750 0.080371450
0.743998680 0.245410570 0.080155960
0.743721300 0.995519030 0.080265300
0.493644470 0.245618890 0.080300390
0.994414620 0.994418560 0.080682900
0.328111770 0.328065700 0.157850420
0.077045160 0.577929690 0.157467460
0.076707050 0.327811320 0.157505840
0.826930450 0.577817590 0.157595550
0.577576970 0.078663630 0.157967530
0.577387230 0.828096810 0.157880160
0.327285300 0.078269530 0.157816650
0.826985450 0.828954310 0.157810530
0.577342250 0.577821410 0.158144370
0.578258060 0.328177420 0.158045220
0.327620120 0.578043210 0.158172220
0.826909030 0.328188580 0.158127710
0.327406440 0.828346650 0.157928300
0.077071790 0.078045160 0.157855460
0.078409060 0.826421280 0.159105850
0.827528910 0.078263870 0.158013630
0.413773340 0.408178900 0.236892770
0.411727080 0.159894050 0.237001360
0.160634470 0.406611960 0.235004510
0.661207420 0.160639300 0.237520220
0.161645430 0.658649130 0.236848780
0.909752010 0.911781930 0.237228990
0.908039960 0.661621130 0.235694200
0.660208650 0.911447410 0.236949040
0.161017960 0.159625920 0.236924980
0.909941280 0.410553800 0.237032610
0.910663640 0.160812910 0.237082430
0.661376040 0.410209720 0.238172390
0.411137290 0.910365030 0.236919920
0.411874210 0.660599240 0.236927770
0.161435110 0.911347250 0.237127390
0.660549930 0.660564990 0.237027900
0.603952370 0.337766610 0.325831300
0.452199670 0.560670860 0.308963450
0.243585420 0.504060560 0.328121170
0.115342240 0.656833210 0.327539890
0.426106520 0.598090820 0.340366160
0.156032810 0.567667950 0.311109420
0.593196710 0.343567530 0.360191900
0.347585960 0.445953510 0.380579670
0.459103000 0.481971360 0.382301620
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)
0.66017215 0.66253170 0.00112587
0.41032092 0.91262881 0.00098426
0.41039364 0.66258658 0.00128489
0.16024900 0.91256218 0.00131885
0.91024454 0.41244139 0.00120560
0.91044960 0.16243997 0.00120129
0.66032943 0.41259078 0.00116621
0.16017762 0.16258146 0.00093039
0.91035783 0.91257352 0.00144958
0.91010414 0.66263016 0.00116661
0.66012276 0.91260120 0.00119008
0.16039658 0.66248868 0.00122486
0.66030030 0.16249649 0.00116885
0.41042300 0.41251220 0.00137426
0.41033717 0.16242859 0.00122017
0.16036061 0.41241097 0.00120498
0.74366679 0.74556990 0.08010993
0.74356109 0.49548692 0.08024971
0.49348480 0.74582208 0.08019352
0.99375936 0.49558718 0.07997021
0.49372613 0.99552294 0.08022184
0.24384114 0.24547427 0.08007695
0.24387701 0.99561848 0.07998527
0.99400854 0.24531444 0.08021026
0.49347572 0.49581080 0.08039547
0.24363006 0.74537693 0.08046502
0.24378535 0.49556972 0.08026369
0.99416629 0.74529275 0.08037145
0.74399868 0.24541057 0.08015596
0.74372130 0.99551903 0.08026530
0.49364447 0.24561889 0.08030039
0.99441462 0.99441856 0.08068290
0.32811177 0.32806570 0.15785042
0.07704516 0.57792969 0.15746746
0.07670705 0.32781132 0.15750584
0.82693045 0.57781759 0.15759555
0.57757697 0.07866363 0.15796753
0.57738723 0.82809681 0.15788016
0.32728530 0.07826953 0.15781665
0.82698545 0.82895431 0.15781053
0.57734225 0.57782141 0.15814437
0.57825806 0.32817742 0.15804522
0.32762012 0.57804321 0.15817222
0.82690903 0.32818858 0.15812771
0.32740644 0.82834665 0.15792830
0.07707179 0.07804516 0.15785546
0.07840906 0.82642128 0.15910585
0.82752891 0.07826387 0.15801363
0.41377334 0.40817890 0.23689277
0.41172708 0.15989405 0.23700136
0.16063447 0.40661196 0.23500451
0.66120742 0.16063930 0.23752022
0.16164543 0.65864913 0.23684878
0.90975201 0.91178193 0.23722899
0.90803996 0.66162113 0.23569420
0.66020865 0.91144741 0.23694904
0.16101796 0.15962592 0.23692498
0.90994128 0.41055380 0.23703261
0.91066364 0.16081291 0.23708243
0.66137604 0.41020972 0.23817239
0.41113729 0.91036503 0.23691992
0.41187421 0.66059924 0.23692777
0.16143511 0.91134725 0.23712739
0.66054993 0.66056499 0.23702790
0.60395237 0.33776661 0.32583130
0.45219967 0.56067086 0.30896345
0.24358542 0.50406056 0.32812117
0.11534224 0.65683321 0.32753989
0.42610652 0.59809082 0.34036616
0.15603281 0.56766795 0.31110942
0.59319671 0.34356753 0.36019190
0.34758596 0.44595351 0.38057967
0.45910300 0.48197136 0.38230162
position of ions in cartesian coordinates (Angst):
10.99197242 6.36132209 0.03270924
9.60829770 8.76263855 0.02859513
8.22300760 6.36184903 0.03732915
6.83540628 8.76199880 0.03831577
12.37813682 3.96007093 0.03502559
10.99454019 1.55967325 0.03490037
9.60818144 3.96150531 0.03388121
2.67713507 1.56103177 0.02703007
15.15184978 8.76210768 0.04211380
13.76348889 6.36226746 0.03389284
12.37767234 8.76237345 0.03457470
5.45077281 6.36090904 0.03558514
8.22147355 1.56021593 0.03395791
6.83705856 3.96075082 0.03992557
5.44978124 1.55956399 0.03544888
4.06408100 3.95977885 0.03500758
12.37798706 7.15861638 2.32738674
10.99049295 4.75743559 2.33144768
9.60564262 7.16103769 2.32981523
13.76497161 4.75839824 2.32332753
10.99252219 9.55854954 2.33063799
4.06421611 2.35693009 2.32642859
8.22299992 9.55946687 2.32376506
12.38036009 2.35539547 2.33030156
8.21961719 4.76054534 2.33568236
6.83306076 7.15676357 2.33770296
5.44998893 4.75823060 2.33185383
15.15371328 7.15595531 2.33498452
9.60905898 2.35631847 2.32872402
13.76417165 9.55851199 2.33190061
6.83456202 2.35831866 2.33292006
16.53748270 9.54794579 2.34403290
5.45635742 3.14993469 4.58593552
4.05791561 5.54901283 4.57480961
2.66764861 3.14749225 4.57592464
12.37119646 5.54793650 4.57853093
6.83960519 0.75529169 4.58933785
10.99194613 7.95100149 4.58679954
4.06246212 0.75150772 4.58495442
13.76396983 7.95923481 4.58477662
9.60405854 5.54797318 4.59447548
8.23032332 3.15100737 4.59159493
6.83664411 5.55010280 4.59528459
10.98715331 3.15111453 4.59399147
8.22181940 7.95340034 4.58819812
1.28712649 0.74935343 4.58608195
5.45053748 7.93491383 4.62240879
9.60858099 0.75145338 4.59067717
6.85018201 3.91914448 6.88230648
5.45114094 1.53522851 6.88546129
4.03497074 3.90409945 6.82744798
8.22123546 1.54238405 6.90053542
5.44333433 6.32404346 6.88102847
15.14074498 8.75450720 6.89207449
13.73501003 6.35257922 6.84748513
12.37222862 8.75129529 6.88394126
2.67006795 1.53265405 6.88324226
12.36431085 3.94194717 6.88636917
10.98789371 1.54405098 6.88781656
9.60658582 3.93864347 6.91948253
9.60479956 8.74090278 6.88309526
8.22840581 6.34276751 6.88332332
6.84182166 8.75033360 6.88912276
10.98525847 6.34243866 6.88623234
8.56835072 3.24307833 9.46618535
8.12154223 5.38330155 8.97613361
5.49484086 4.83975571 9.53271160
4.91990910 6.30660784 9.51582401
8.03968576 5.74259065 9.88845810
4.87675826 5.45048437 9.03847922
8.48126091 3.29877607 10.46444368
6.32577085 4.28183877 11.05675758
7.76181209 4.62766546 11.10678438
--------------------------------------------------------------------------------------------------------
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 4604 (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) : 0.4226468E+04 (-0.2539183E+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] -14313.960919
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 = 1353.66433091
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405544.28494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03466734
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00202739
eigenvalues EBANDS = 2473.08237918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.46793098 eV
energy without entropy = 4226.46590359 energy(sigma->0) = 4226.46725518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4332218E+04 (-0.3930912E+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] -14313.960919
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 = 1353.66433091
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405544.28494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03466734
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00156041
eigenvalues EBANDS = -1859.13516872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.75008390 eV
energy without entropy = -105.75164430 energy(sigma->0) = -105.75060403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3209132E+03 (-0.3005367E+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] -14313.960919
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 = 1353.66433091
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405544.28494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03466734
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00565338
eigenvalues EBANDS = -2180.05245695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.66327916 eV
energy without entropy = -426.66893254 energy(sigma->0) = -426.66516362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8446677E+01 (-0.8345760E+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] -14313.960919
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 = 1353.66433091
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405544.28494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03466734
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075869
eigenvalues EBANDS = -2188.50423970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10995659 eV
energy without entropy = -435.12071528 energy(sigma->0) = -435.11354282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2851421E+00 (-0.2842624E+00)
number of electron 674.0000010 magnetization 69.7866465
augmentation part 188.7281140 magnetization 54.6273290
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.960919
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) = 0.99004E+01 rms(broyden)= 0.99000E+01
rms(prec ) = 0.99681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433091
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405544.28494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03466734
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01064401
eigenvalues EBANDS = -2188.78926709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39509867 eV
energy without entropy = -435.40574268 energy(sigma->0) = -435.39864667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.5751861E+02 (-0.1149761E+02)
number of electron 674.0000011 magnetization 66.4643475
augmentation part 198.5288975 magnetization 48.0338209
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.091190 electrons x Angstroem
Tr[quadrupol] -14304.894009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -0.059695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67343E+01 rms(broyden)= 0.67342E+01
rms(prec ) = 0.69250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
1.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59239972
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404817.44215478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.37685863
PAW double counting = 52036.75792949 -50327.92971844
entropy T*S EENTRO = -0.00005782
eigenvalues EBANDS = -2776.34929693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.87648776 eV
energy without entropy = -377.87642993 energy(sigma->0) = -377.87646848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) :-0.1217261E+03 (-0.1614060E+02)
number of electron 674.0000010 magnetization 63.4241771
augmentation part 194.4997673 magnetization 52.4498837
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.132520 electrons x Angstroem
Tr[quadrupol] -14327.654630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037523 eV
added-field ion interaction -22.911816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89986E+01 rms(broyden)= 0.89984E+01
rms(prec ) = 0.10112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
1.3991 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.70299832
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405622.41489463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28907380
PAW double counting = 57117.55622659 -55454.77230464
entropy T*S EENTRO = -0.01137495
eigenvalues EBANDS = -2010.06989557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.60261870 eV
energy without entropy = -499.59124376 energy(sigma->0) = -499.59882705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9951
total energy-change (2. order) : 0.9602979E+02 (-0.6302931E+01)
number of electron 674.0000011 magnetization 61.9913121
augmentation part 200.8462414 magnetization 47.0648067
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.020523 electrons x Angstroem
Tr[quadrupol] -14317.509273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030469 eV
added-field ion interaction 20.646034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48091E+01 rms(broyden)= 0.48088E+01
rms(prec ) = 0.60363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
1.7602 0.5571 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.26790309
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405055.65803482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95318710
PAW double counting = 60207.21585396 -58578.54071059
entropy T*S EENTRO = -0.00076409
eigenvalues EBANDS = -2494.92781405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.57282701 eV
energy without entropy = -403.57206292 energy(sigma->0) = -403.57257232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.1016110E+03 (-0.4586918E+01)
number of electron 674.0000010 magnetization 59.5613059
augmentation part 197.6743498 magnetization 46.4362163
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.075861 electrons x Angstroem
Tr[quadrupol] -14309.264006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.276785 eV
added-field ion interaction -43.872727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86375E+01 rms(broyden)= 0.86372E+01
rms(prec ) = 0.12089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.1932 0.7479 0.3031 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.50282578
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404919.49917459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12744881
PAW double counting = 60971.57868242 -59348.60220278
entropy T*S EENTRO = -0.00717535
eigenvalues EBANDS = -2661.40177187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -505.18381521 eV
energy without entropy = -505.17663986 energy(sigma->0) = -505.18142343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) : 0.1135402E+03 (-0.4435279E+01)
number of electron 674.0000011 magnetization 57.9276474
augmentation part 201.5076000 magnetization 40.5582968
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.011539 electrons x Angstroem
Tr[quadrupol] -14317.414028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029935 eV
added-field ion interaction 20.464283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40576E+01 rms(broyden)= 0.40572E+01
rms(prec ) = 0.44808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
2.2982 0.7498 0.3868 0.2540 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08668635
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405060.46767401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66888668
PAW double counting = 62152.22898843 -60540.37525321
entropy T*S EENTRO = 0.00264330
eigenvalues EBANDS = -2463.90546319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.64363327 eV
energy without entropy = -391.64627657 energy(sigma->0) = -391.64451437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9768
total energy-change (2. order) : 0.1771621E+02 (-0.7901013E+00)
number of electron 674.0000010 magnetization 56.9387335
augmentation part 201.5527044 magnetization 39.9942294
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.343689 electrons x Angstroem
Tr[quadrupol] -14316.502407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003456 eV
added-field ion interaction 4.902229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18865E+01 rms(broyden)= 0.18865E+01
rms(prec ) = 0.20259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
1.9636 0.8369 0.8369 0.3450 0.3016 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55111076
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405072.16365413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11605394
PAW double counting = 62520.78691736 -60910.71517030
entropy T*S EENTRO = -0.00324597
eigenvalues EBANDS = -2416.61698753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.92742348 eV
energy without entropy = -373.92417751 energy(sigma->0) = -373.92634149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.4022197E+01 (-0.5347925E+00)
number of electron 674.0000010 magnetization 56.0781943
augmentation part 200.9781407 magnetization 39.5352718
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.000894 electrons x Angstroem
Tr[quadrupol] -14315.658342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12548E+01 rms(broyden)= 0.12547E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
1.9128 0.8817 0.8817 0.5111 0.3024 0.3024 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65175223
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405073.11323936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.13002770
PAW double counting = 61771.32267474 -60151.29451686
entropy T*S EENTRO = -0.00400791
eigenvalues EBANDS = -2421.75986343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94962051 eV
energy without entropy = -377.94561260 energy(sigma->0) = -377.94828454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.2534306E+01 (-0.1383577E+00)
number of electron 674.0000010 magnetization 54.2380373
augmentation part 200.8579239 magnetization 37.9668735
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.048189 electrons x Angstroem
Tr[quadrupol] -14315.838233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -0.399792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11478E+01 rms(broyden)= 0.11478E+01
rms(prec ) = 0.12162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
1.9477 0.9435 0.9435 0.7006 0.1059 0.3220 0.3220 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25247738
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405087.32832538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.00334707
PAW double counting = 61744.56920920 -60123.60684710
entropy T*S EENTRO = -0.00388589
eigenvalues EBANDS = -2408.48745377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.48392613 eV
energy without entropy = -380.48004024 energy(sigma->0) = -380.48263084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.2438621E+01 (-0.7085235E-01)
number of electron 674.0000011 magnetization 51.4539013
augmentation part 200.6836628 magnetization 35.3682822
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.072292 electrons x Angstroem
Tr[quadrupol] -14316.877462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -0.384062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98231E+00 rms(broyden)= 0.98229E+00
rms(prec ) = 0.10210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
2.0877 1.1440 1.1440 0.8686 0.5592 0.1059 0.3126 0.3126 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26812270
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405123.76449497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15128241
PAW double counting = 61810.44673307 -60189.18765124
entropy T*S EENTRO = -0.00594423
eigenvalues EBANDS = -2372.94814710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92254697 eV
energy without entropy = -382.91660275 energy(sigma->0) = -382.92056556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.3909731E+01 (-0.8205619E-01)
number of electron 674.0000011 magnetization 48.9358385
augmentation part 200.4813186 magnetization 33.2417599
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.018197 electrons x Angstroem
Tr[quadrupol] -14318.337724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.042382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93753E+00 rms(broyden)= 0.93751E+00
rms(prec ) = 0.99804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.1598 1.2072 1.2072 0.9545 0.5975 0.1059 0.3516 0.2965 0.2965 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60994634
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405174.60547810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55908891
PAW double counting = 61861.20319384 -60239.64672726
entropy T*S EENTRO = -0.00780727
eigenvalues EBANDS = -2324.06204694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.83227810 eV
energy without entropy = -386.82447083 energy(sigma->0) = -386.82967568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.3194531E+01 (-0.6564521E-01)
number of electron 674.0000011 magnetization 45.6113903
augmentation part 200.3374504 magnetization 30.2849054
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.010312 electrons x Angstroem
Tr[quadrupol] -14319.390395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.006751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73295E+00 rms(broyden)= 0.73293E+00
rms(prec ) = 0.80716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.0507 1.1697 1.1697 0.8603 0.8603 0.8067 0.1059 0.3159 0.3159 0.2789
0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64558399
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405210.39472883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.49198920
PAW double counting = 61845.62597586 -60223.78454429
entropy T*S EENTRO = -0.00850013
eigenvalues EBANDS = -2289.72013715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.02680897 eV
energy without entropy = -390.01830883 energy(sigma->0) = -390.02397559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.4495581E+01 (-0.1370674E+00)
number of electron 674.0000010 magnetization 41.1360574
augmentation part 200.1906401 magnetization 26.7381889
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.086466 electrons x Angstroem
Tr[quadrupol] -14320.179878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 0.056602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70062E+00 rms(broyden)= 0.70060E+00
rms(prec ) = 0.73925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
2.3572 2.3572 0.9513 0.9513 0.9570 0.7021 0.1059 0.3849 0.3113 0.3113
0.2558 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70872145
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405235.35748014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.84673393
PAW double counting = 61720.08731670 -60097.38727324
entropy T*S EENTRO = -0.01063346
eigenvalues EBANDS = -2267.52732797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52239036 eV
energy without entropy = -394.51175690 energy(sigma->0) = -394.51884588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) :-0.5111786E+01 (-0.2008339E+00)
number of electron 674.0000010 magnetization 38.5769734
augmentation part 200.1160972 magnetization 25.7517685
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.211813 electrons x Angstroem
Tr[quadrupol] -14320.479277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001313 eV
added-field ion interaction -6.813038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76632E+00 rms(broyden)= 0.76631E+00
rms(prec ) = 0.89307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
2.5304 2.5304 0.9701 0.9701 0.8125 0.8125 0.1059 0.4045 0.3624 0.2997
0.2997 0.2546 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83798697
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405252.29501646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94081360
PAW double counting = 61528.10998820 -59903.86145427
entropy T*S EENTRO = -0.01159482
eigenvalues EBANDS = -2247.47245177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.63417616 eV
energy without entropy = -399.62258134 energy(sigma->0) = -399.63031122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.2404156E+01 (-0.7480385E-01)
number of electron 674.0000010 magnetization 35.8178216
augmentation part 200.1081284 magnetization 24.0665015
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.218409 electrons x Angstroem
Tr[quadrupol] -14320.580843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -9.631811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68363E+00 rms(broyden)= 0.68362E+00
rms(prec ) = 0.76988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.6258 2.6258 1.0213 1.0213 0.7859 0.7859 0.4520 0.4520 0.1059 0.3036
0.3036 0.2810 0.2240 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01913070
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405252.63553879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.38098980
PAW double counting = 61450.19833413 -59825.25076610
entropy T*S EENTRO = -0.02110380
eigenvalues EBANDS = -2245.84693075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.03833242 eV
energy without entropy = -402.01722863 energy(sigma->0) = -402.03129783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2476678E+01 (-0.7283540E-01)
number of electron 674.0000010 magnetization 31.2165323
augmentation part 200.0822094 magnetization 20.6845022
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.194181 electrons x Angstroem
Tr[quadrupol] -14320.759472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction -8.563354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58355E+00 rms(broyden)= 0.58355E+00
rms(prec ) = 0.62189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
3.1086 2.5353 1.1842 1.1842 0.6692 0.6692 0.6962 0.6962 0.1059 0.3430
0.3132 0.3132 0.2564 0.2133 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08788103
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405248.80585076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.54621259
PAW double counting = 61410.12740926 -59784.97763461
entropy T*S EENTRO = -0.01685936
eigenvalues EBANDS = -2251.59372082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.51501029 eV
energy without entropy = -404.49815093 energy(sigma->0) = -404.50939051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12370
total energy-change (2. order) :-0.3391668E+01 (-0.1303906E+00)
number of electron 674.0000010 magnetization 24.1038502
augmentation part 200.0593004 magnetization 15.0019618
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.189605 electrons x Angstroem
Tr[quadrupol] -14320.871145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -8.927291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47726E+00 rms(broyden)= 0.47725E+00
rms(prec ) = 0.51792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
6.3555 2.1246 1.4434 1.4434 0.8532 0.8532 0.8213 0.5605 0.5605 0.1059
0.3194 0.3194 0.3090 0.2578 0.2124 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72399449
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405238.94692145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74536537
PAW double counting = 61407.89013804 -59783.43615754
entropy T*S EENTRO = -0.00883151
eigenvalues EBANDS = -2260.99181780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90667804 eV
energy without entropy = -407.89784653 energy(sigma->0) = -407.90373420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13421
total energy-change (2. order) :-0.3653996E+01 (-0.2271963E+00)
number of electron 674.0000010 magnetization 21.3072494
augmentation part 200.0572030 magnetization 15.3930481
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.163941 electrons x Angstroem
Tr[quadrupol] -14321.034685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -6.740665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56815E+00 rms(broyden)= 0.56814E+00
rms(prec ) = 0.60430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
7.3113 2.1137 1.5317 1.5317 0.8898 0.8898 0.7890 0.5819 0.5819 0.1059
0.3292 0.3292 0.2922 0.2638 0.2148 0.2148 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.91088692
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405217.41616259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64464134
PAW double counting = 61427.43686840 -59804.31599058
entropy T*S EENTRO = -0.02884052
eigenvalues EBANDS = -2283.90962941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56067406 eV
energy without entropy = -411.53183353 energy(sigma->0) = -411.55106055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.1620157E+01 (-0.2942075E-01)
number of electron 674.0000010 magnetization 21.5890231
augmentation part 200.0545692 magnetization 17.0880354
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.142765 electrons x Angstroem
Tr[quadrupol] -14320.853166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -5.444014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56233E+00 rms(broyden)= 0.56232E+00
rms(prec ) = 0.59063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
7.1960 2.0978 1.5112 1.5112 0.8802 0.8802 0.8002 0.5823 0.5823 0.1059
0.3307 0.3307 0.2864 0.2753 0.2435 0.2127 0.1927 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20772772
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405200.94958148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03697872
PAW double counting = 61417.72993090 -59794.98357336
entropy T*S EENTRO = -0.02412076
eigenvalues EBANDS = -2301.31574511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18083099 eV
energy without entropy = -413.15671023 energy(sigma->0) = -413.17279073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10575
total energy-change (2. order) :-0.2285237E+00 (-0.2242591E-02)
number of electron 674.0000010 magnetization 22.7544988
augmentation part 200.0573847 magnetization 18.1003410
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.144267 electrons x Angstroem
Tr[quadrupol] -14320.878147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction -5.501272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56130E+00 rms(broyden)= 0.56130E+00
rms(prec ) = 0.58968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
7.1097 2.0986 1.4975 1.4975 0.8774 0.8774 0.5653 0.8048 0.5810 0.5810
0.1059 0.3351 0.3351 0.2828 0.2828 0.2461 0.2129 0.1896 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.15045647
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405203.02154540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81537945
PAW double counting = 61420.23438613 -59797.47028796
entropy T*S EENTRO = -0.02537360
eigenvalues EBANDS = -2299.20992217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40935470 eV
energy without entropy = -413.38398110 energy(sigma->0) = -413.40089684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.2736694E+00 (-0.3234963E-02)
number of electron 674.0000010 magnetization 23.2542203
augmentation part 200.0548182 magnetization 17.9376627
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.144051 electrons x Angstroem
Tr[quadrupol] -14321.021029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction -5.493062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53109E+00 rms(broyden)= 0.53109E+00
rms(prec ) = 0.55161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9593
7.0063 2.1067 1.4979 1.4979 0.9553 0.8801 0.8801 0.7960 0.5779 0.5779
0.1059 0.3338 0.3338 0.2832 0.2680 0.2396 0.2396 0.2110 0.2072 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.15866860
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405210.55201735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10732816
PAW double counting = 61426.31759298 -59803.43694393
entropy T*S EENTRO = -0.02943503
eigenvalues EBANDS = -2291.81843109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13568529 eV
energy without entropy = -413.10625026 energy(sigma->0) = -413.12587361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.8279226E-02 (-0.6528025E-03)
number of electron 674.0000010 magnetization 26.1220488
augmentation part 200.0491042 magnetization 20.5303013
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.143797 electrons x Angstroem
Tr[quadrupol] -14321.051875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction -5.483363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52052E+00 rms(broyden)= 0.52052E+00
rms(prec ) = 0.54073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
6.8288 2.6014 2.0673 1.5297 1.5297 0.8937 0.8937 0.7455 0.5756 0.5756
0.5003 0.5003 0.1059 0.3287 0.3287 0.2914 0.2914 0.2538 0.2126 0.1933
0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16836956
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405212.35712217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11105266
PAW double counting = 61427.81984370 -59804.90993861
entropy T*S EENTRO = -0.02996763
eigenvalues EBANDS = -2290.06375440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14396452 eV
energy without entropy = -413.11399688 energy(sigma->0) = -413.13397530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13161
total energy-change (2. order) : 0.2375247E+00 (-0.6511874E-02)
number of electron 674.0000010 magnetization 29.9672480
augmentation part 200.0678200 magnetization 22.6785799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145141 electrons x Angstroem
Tr[quadrupol] -14321.096438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -5.534595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47262E+00 rms(broyden)= 0.47261E+00
rms(prec ) = 0.49294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
7.1044 4.6494 1.7605 1.6774 1.6774 0.9242 0.9242 0.7084 0.7084 0.7448
0.6118 0.6118 0.1059 0.3444 0.3444 0.3034 0.3034 0.2599 0.2558 0.2126
0.1936 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11712622
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405216.97203704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47546278
PAW double counting = 61450.06566715 -59827.29402613
entropy T*S EENTRO = -0.02168522
eigenvalues EBANDS = -2285.39449999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90643983 eV
energy without entropy = -412.88475461 energy(sigma->0) = -412.89921142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15072
total energy-change (2. order) :-0.4020964E-01 (-0.1837127E-01)
number of electron 674.0000010 magnetization 33.2222193
augmentation part 200.1469112 magnetization 24.1450967
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.151447 electrons x Angstroem
Tr[quadrupol] -14320.781507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction -5.775063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53340E+00 rms(broyden)= 0.53339E+00
rms(prec ) = 0.55511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
6.8390 6.3627 1.8711 1.8711 1.4850 0.9664 0.9664 0.7526 0.7526 0.7536
0.6165 0.6165 0.1059 0.3561 0.3561 0.3045 0.3045 0.2720 0.2567 0.2125
0.2229 0.1934 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87660379
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405204.99363314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78561757
PAW double counting = 61517.40212660 -59895.46794359
entropy T*S EENTRO = -0.00868161
eigenvalues EBANDS = -2296.65829147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94664947 eV
energy without entropy = -412.93796786 energy(sigma->0) = -412.94375560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13909
total energy-change (2. order) : 0.2972642E+00 (-0.6718466E-02)
number of electron 674.0000010 magnetization 32.0530317
augmentation part 200.1672946 magnetization 22.1590358
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152465 electrons x Angstroem
Tr[quadrupol] -14320.548113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction -5.813904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64539E+00 rms(broyden)= 0.64538E+00
rms(prec ) = 0.66157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
6.8900 6.1990 1.8608 1.8608 1.4952 0.9633 0.9633 0.7509 0.7509 0.7527
0.6168 0.6168 0.1059 0.3563 0.3563 0.3047 0.3047 0.2727 0.2565 0.2125
0.2241 0.1934 0.1772 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83775373
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405197.59431889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33144231
PAW double counting = 61557.16835199 -59935.65307721
entropy T*S EENTRO = -0.00559750
eigenvalues EBANDS = -2303.85149207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64938527 eV
energy without entropy = -412.64378777 energy(sigma->0) = -412.64751944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.4587637E+00 (-0.6199194E-03)
number of electron 674.0000010 magnetization 22.4238968
augmentation part 200.1621308 magnetization 12.7683012
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.150972 electrons x Angstroem
Tr[quadrupol] -14320.580856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -5.756953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59344E+00 rms(broyden)= 0.59344E+00
rms(prec ) = 0.60916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
9.4479 2.2117 2.2117 1.7913 1.7158 1.7158 0.9239 0.9239 0.8556 0.8556
0.5994 0.5994 0.6066 0.5836 0.1059 0.3572 0.3127 0.3127 0.3026 0.2637
0.2547 0.2126 0.1936 0.2053 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89471751
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405197.73075520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79638150
PAW double counting = 61545.94317941 -59924.33133285
entropy T*S EENTRO = -0.00857540
eigenvalues EBANDS = -2303.78931632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10814897 eV
energy without entropy = -413.09957357 energy(sigma->0) = -413.10529050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16676
total energy-change (2. order) :-0.9238677E+00 (-0.3966475E-01)
number of electron 674.0000010 magnetization 15.4385594
augmentation part 200.1381425 magnetization 9.1591181
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.115347 electrons x Angstroem
Tr[quadrupol] -14320.234637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -4.054318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45610E+00 rms(broyden)= 0.45607E+00
rms(prec ) = 0.46086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
12.4373 2.5807 2.5807 1.8960 1.7638 1.7638 0.9498 0.9498 0.8943 0.8943
0.6036 0.6036 0.5667 0.5667 0.1059 0.4097 0.3319 0.3319 0.3019 0.3019
0.2577 0.2552 0.2126 0.1767 0.1936 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59763016
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405174.12338536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32520571
PAW double counting = 61452.62793296 -59830.51992172
entropy T*S EENTRO = -0.02811973
eigenvalues EBANDS = -2329.02891109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03201669 eV
energy without entropy = -414.00389696 energy(sigma->0) = -414.02264345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15943
total energy-change (2. order) :-0.3569479E+00 (-0.2189060E-01)
number of electron 674.0000010 magnetization 7.4259563
augmentation part 200.1018357 magnetization 4.5964008
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.070436 electrons x Angstroem
Tr[quadrupol] -14319.434460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -2.055446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53881E+00 rms(broyden)= 0.53878E+00
rms(prec ) = 0.54102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3341
15.6681 2.6851 2.6851 1.9695 1.7460 1.7460 1.0228 1.0228 0.8550 0.8550
0.6276 0.6276 0.5159 0.5159 0.5137 0.1059 0.3444 0.3444 0.3009 0.3009
0.2768 0.2599 0.2499 0.2126 0.1766 0.1936 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59674654
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405139.48202413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60908977
PAW double counting = 61401.38255372 -59779.35440854
entropy T*S EENTRO = -0.00943599
eigenvalues EBANDS = -2365.24903836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38896461 eV
energy without entropy = -414.37952862 energy(sigma->0) = -414.38581928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15712
total energy-change (2. order) :-0.7769884E+00 (-0.2132147E-01)
number of electron 674.0000010 magnetization 5.4244366
augmentation part 200.1274712 magnetization 4.2589264
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.034059 electrons x Angstroem
Tr[quadrupol] -14318.724015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.892272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27904E+00 rms(broyden)= 0.27903E+00
rms(prec ) = 0.28866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
16.0779 2.6921 2.6921 1.9814 1.7307 1.7307 1.0278 1.0278 0.8502 0.8502
0.6256 0.6256 0.5183 0.5183 0.4935 0.1059 0.3424 0.3424 0.2975 0.2975
0.2610 0.2610 0.2321 0.2127 0.1937 0.1986 0.1760 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76003188
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405108.30032845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58633914
PAW double counting = 61359.32851085 -59737.56449259
entropy T*S EENTRO = 0.01567737
eigenvalues EBANDS = -2397.10924357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16595299 eV
energy without entropy = -415.18163036 energy(sigma->0) = -415.17117878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.4932038E+00 (-0.1638675E-02)
number of electron 674.0000010 magnetization 5.4658372
augmentation part 200.1399506 magnetization 4.5879318
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.026972 electrons x Angstroem
Tr[quadrupol] -14318.523152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.706614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21422E+00 rms(broyden)= 0.21422E+00
rms(prec ) = 0.22443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
16.0310 2.7270 2.7270 1.9631 1.7326 1.7326 1.0204 1.0204 0.8451 0.8451
0.6242 0.6242 0.5336 0.5336 0.3771 0.3771 0.4706 0.1059 0.3396 0.3396
0.3008 0.3008 0.2709 0.2590 0.2497 0.2126 0.1767 0.1935 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94570252
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405099.53585899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04140187
PAW double counting = 61351.98202596 -59730.25308540
entropy T*S EENTRO = 0.00784360
eigenvalues EBANDS = -2405.96473869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65915676 eV
energy without entropy = -415.66700035 energy(sigma->0) = -415.66177129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.4885953E-01 (-0.2891404E-03)
number of electron 674.0000010 magnetization 5.5643071
augmentation part 200.1399887 magnetization 4.7061527
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.026245 electrons x Angstroem
Tr[quadrupol] -14318.436293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.687559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20757E+00 rms(broyden)= 0.20757E+00
rms(prec ) = 0.21811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
16.7015 2.8603 2.8603 1.8305 1.8305 1.7996 1.0441 1.0441 0.8309 0.8309
0.7943 0.7943 0.6241 0.6241 0.5564 0.5564 0.5090 0.1059 0.3432 0.3432
0.3057 0.3057 0.2890 0.2578 0.2529 0.2126 0.1767 0.1974 0.1936 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96475876
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405096.75756897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99007323
PAW double counting = 61359.61155297 -59737.90140154
entropy T*S EENTRO = 0.00790600
eigenvalues EBANDS = -2408.74088912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70801629 eV
energy without entropy = -415.71592229 energy(sigma->0) = -415.71065162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12202
total energy-change (2. order) :-0.1834232E+00 (-0.1170503E-02)
number of electron 674.0000010 magnetization 2.8871204
augmentation part 200.1467633 magnetization 2.0580695
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.013176 electrons x Angstroem
Tr[quadrupol] -14318.007281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.227254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19021E+00 rms(broyden)= 0.19021E+00
rms(prec ) = 0.20141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
19.7914 2.6977 2.6977 2.1681 2.1681 1.4648 1.3490 1.3490 0.9216 0.9216
0.7413 0.7413 0.6096 0.5960 0.5960 0.5511 0.5511 0.1059 0.3746 0.3606
0.3107 0.3107 0.3067 0.2747 0.2547 0.2547 0.2126 0.1935 0.1976 0.1767
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42507836
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405082.43565075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74643547
PAW double counting = 61391.52751209 -59770.02362961
entropy T*S EENTRO = 0.00750249
eigenvalues EBANDS = -2423.25623989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89143945 eV
energy without entropy = -415.89894194 energy(sigma->0) = -415.89394028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14809
total energy-change (2. order) :-0.3156111E+00 (-0.4512504E-02)
number of electron 674.0000010 magnetization 0.5283390
augmentation part 200.2041900 magnetization 0.2892940
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.028015 electrons x Angstroem
Tr[quadrupol] -14316.814495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.232419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13236E+00 rms(broyden)= 0.13235E+00
rms(prec ) = 0.14623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
22.2287 2.5318 2.5318 2.3747 2.3747 1.4738 1.3820 1.3820 0.9771 0.9771
0.7744 0.7744 0.6344 0.6344 0.6357 0.5264 0.5264 0.5705 0.1059 0.3587
0.3364 0.3087 0.3087 0.3097 0.2643 0.2552 0.2510 0.2126 0.1935 0.1974
0.1767 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88473328
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405039.25023990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14229320
PAW double counting = 61436.89278520 -59816.04148378
entropy T*S EENTRO = 0.00036502
eigenvalues EBANDS = -2465.95305595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20705055 eV
energy without entropy = -416.20741557 energy(sigma->0) = -416.20717222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13781
total energy-change (2. order) :-0.1469043E+00 (-0.2389140E-02)
number of electron 674.0000010 magnetization 0.6605941
augmentation part 200.2323368 magnetization 0.9154077
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.075285 electrons x Angstroem
Tr[quadrupol] -14316.233904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 3.320045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13217E+00 rms(broyden)= 0.13217E+00
rms(prec ) = 0.13525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
22.3666 2.5532 2.5532 2.4599 2.4599 1.5689 1.2708 1.2708 1.0650 1.0650
0.8161 0.8161 0.6418 0.6418 0.6579 0.6417 0.5087 0.5087 0.1059 0.3752
0.3376 0.3376 0.3054 0.3054 0.2826 0.2702 0.2535 0.2535 0.2126 0.1935
0.1976 0.1767 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97221715
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405013.94454874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84532557
PAW double counting = 61432.31021051 -59811.53029364
entropy T*S EENTRO = 0.00188012
eigenvalues EBANDS = -2494.12629819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35395484 eV
energy without entropy = -416.35583496 energy(sigma->0) = -416.35458155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.1683573E+00 (-0.1013971E-02)
number of electron 674.0000010 magnetization 0.9893414
augmentation part 200.2256546 magnetization 1.2050826
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090725 electrons x Angstroem
Tr[quadrupol] -14315.920053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 5.354407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87500E-01 rms(broyden)= 0.87499E-01
rms(prec ) = 0.89362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
22.4962 2.5775 2.5775 2.5759 2.5759 1.7037 1.2164 1.2164 1.0076 1.0076
0.9677 0.8715 0.8715 0.6306 0.6306 0.5285 0.5285 0.5983 0.5983 0.1059
0.3675 0.3675 0.3116 0.3116 0.2998 0.2998 0.2614 0.2544 0.2506 0.2126
0.1935 0.1975 0.1767 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00650438
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -405002.39259411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65473426
PAW double counting = 61436.59407614 -59815.64544786
entropy T*S EENTRO = 0.00080834
eigenvalues EBANDS = -2507.85794566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52231212 eV
energy without entropy = -416.52312046 energy(sigma->0) = -416.52258157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12596
total energy-change (2. order) :-0.1188489E+00 (-0.1826950E-02)
number of electron 674.0000010 magnetization 0.7696120
augmentation part 200.2194792 magnetization 0.8976782
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.086733 electrons x Angstroem
Tr[quadrupol] -14315.515450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 5.636401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81829E-01 rms(broyden)= 0.81828E-01
rms(prec ) = 0.86302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
22.8835 2.5681 2.5681 2.6592 2.6592 1.8600 1.2676 1.1425 1.1425 1.0159
1.0159 0.8567 0.8567 0.6484 0.6484 0.6142 0.6142 0.5267 0.5267 0.1059
0.3936 0.3628 0.3140 0.3140 0.3031 0.3031 0.2611 0.2587 0.2545 0.2126
0.2369 0.1935 0.1976 0.1767 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.28851899
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404991.02962420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54214439
PAW double counting = 61439.01628569 -59817.81662636
entropy T*S EENTRO = -0.00009976
eigenvalues EBANDS = -2519.75931220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64116107 eV
energy without entropy = -416.64106131 energy(sigma->0) = -416.64112782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) :-0.1105906E+00 (-0.1094582E-02)
number of electron 674.0000010 magnetization 0.2751034
augmentation part 200.2208252 magnetization 0.4234060
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.082015 electrons x Angstroem
Tr[quadrupol] -14315.200221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 5.329783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67236E-01 rms(broyden)= 0.67234E-01
rms(prec ) = 0.70208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
23.3050 2.5577 2.5577 2.6829 2.6829 2.0783 1.3965 1.0800 1.0800 1.0724
1.0724 0.8297 0.8297 0.6771 0.6771 0.6108 0.6108 0.5245 0.5245 0.5396
0.1059 0.3592 0.3592 0.3087 0.3087 0.3164 0.2939 0.2624 0.2542 0.2509
0.2126 0.1935 0.1975 0.1767 0.1719 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98192362
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404982.07335813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43486904
PAW double counting = 61432.71575622 -59811.29378307
entropy T*S EENTRO = -0.00026528
eigenvalues EBANDS = -2528.63444642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75175164 eV
energy without entropy = -416.75148636 energy(sigma->0) = -416.75166321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.1126331E+00 (-0.5011127E-03)
number of electron 674.0000010 magnetization -0.1355133
augmentation part 200.2216675 magnetization 0.0881847
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.082177 electrons x Angstroem
Tr[quadrupol] -14315.033362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 5.340318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62884E-01 rms(broyden)= 0.62883E-01
rms(prec ) = 0.67633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
23.5545 2.5627 2.5627 2.7153 2.6393 2.6393 1.5291 1.1651 1.1651 1.0449
1.0449 0.8323 0.8323 0.7726 0.7726 0.6304 0.6304 0.5262 0.5262 0.5844
0.1059 0.3871 0.3627 0.3158 0.3158 0.3064 0.3064 0.2727 0.2595 0.2530
0.2500 0.2126 0.1935 0.1976 0.1767 0.1720 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99245832
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404976.83992528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32585536
PAW double counting = 61422.51474953 -59800.94530956
entropy T*S EENTRO = 0.00042278
eigenvalues EBANDS = -2534.03018833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86438478 eV
energy without entropy = -416.86480756 energy(sigma->0) = -416.86452571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12275
total energy-change (2. order) :-0.6870526E-01 (-0.1264970E-02)
number of electron 674.0000010 magnetization -0.0063959
augmentation part 200.2194238 magnetization 0.2423829
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.075285 electrons x Angstroem
Tr[quadrupol] -14314.656050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 4.667776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74555E-01 rms(broyden)= 0.74555E-01
rms(prec ) = 0.82872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
23.5020 3.7703 2.5675 2.5675 2.3934 2.3934 1.7003 1.1635 1.1635 1.0975
1.0975 0.8546 0.8546 0.7759 0.7759 0.6569 0.6569 0.5267 0.5267 0.5476
0.5476 0.1059 0.3677 0.3537 0.3266 0.3076 0.3076 0.2980 0.2669 0.2553
0.2538 0.2458 0.2126 0.1935 0.1976 0.1767 0.1720 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31994742
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404966.30717392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25755488
PAW double counting = 61414.64719157 -59792.89522601
entropy T*S EENTRO = 0.00127842
eigenvalues EBANDS = -2544.07421478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93309004 eV
energy without entropy = -416.93436846 energy(sigma->0) = -416.93351618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.3934585E-01 (-0.1054280E-02)
number of electron 674.0000010 magnetization 0.1467394
augmentation part 200.2190827 magnetization 0.3184205
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.062703 electrons x Angstroem
Tr[quadrupol] -14314.288958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 3.700633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55912E-01 rms(broyden)= 0.55912E-01
rms(prec ) = 0.60446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
23.4655 4.6513 2.5651 2.5651 2.3838 2.3838 1.9357 1.1855 1.1855 1.0876
1.0876 0.8651 0.8651 0.8511 0.8511 0.6999 0.6592 0.6121 0.6121 0.5250
0.5250 0.1059 0.3895 0.3480 0.3480 0.3103 0.3103 0.3028 0.3028 0.2126
0.2644 0.2562 0.2515 0.2438 0.1935 0.1976 0.1767 0.1720 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35285563
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404956.67673890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20003712
PAW double counting = 61420.63503495 -59798.87998113
entropy T*S EENTRO = 0.00057820
eigenvalues EBANDS = -2552.72177414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97243589 eV
energy without entropy = -416.97301409 energy(sigma->0) = -416.97262862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12199
total energy-change (2. order) :-0.7756987E-01 (-0.9787461E-03)
number of electron 674.0000010 magnetization 0.0808682
augmentation part 200.2239000 magnetization 0.1595628
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.045054 electrons x Angstroem
Tr[quadrupol] -14313.903238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.390169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32196E-01 rms(broyden)= 0.32195E-01
rms(prec ) = 0.33541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
23.5478 5.0804 2.5645 2.5645 2.5188 2.5188 1.9781 1.1003 1.1003 1.1510
1.1510 0.9292 0.9292 0.8415 0.8415 0.8401 0.6018 0.6018 0.6098 0.5239
0.5239 0.4384 0.1059 0.3977 0.3748 0.3249 0.3249 0.3063 0.3063 0.2872
0.2645 0.2537 0.2536 0.2404 0.2126 0.1935 0.1976 0.1767 0.1720 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04244736
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404946.26205750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08751168
PAW double counting = 61427.29171316 -59805.63518961
entropy T*S EENTRO = 0.00021568
eigenvalues EBANDS = -2561.69219891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05000576 eV
energy without entropy = -417.05022144 energy(sigma->0) = -417.05007765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.5610019E-01 (-0.2623078E-03)
number of electron 674.0000010 magnetization 0.0089894
augmentation part 200.2271526 magnetization 0.0685790
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.037289 electrons x Angstroem
Tr[quadrupol] -14313.760820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.866945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23692E-01 rms(broyden)= 0.23691E-01
rms(prec ) = 0.24670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
23.5931 6.8694 2.5643 2.5643 2.5545 2.5545 1.9901 1.2473 1.2473 1.1080
1.1080 1.0363 1.0363 0.8388 0.8388 0.8802 0.6496 0.6496 0.5996 0.5996
0.5248 0.5248 0.4645 0.1059 0.3633 0.3551 0.3231 0.3081 0.3081 0.2945
0.2856 0.2624 0.2550 0.2517 0.2126 0.2405 0.1935 0.1976 0.1767 0.1720
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51924240
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404942.14409371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02011402
PAW double counting = 61426.55200360 -59804.94562903
entropy T*S EENTRO = 0.00025267
eigenvalues EBANDS = -2565.22554827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10610595 eV
energy without entropy = -417.10635862 energy(sigma->0) = -417.10619017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.6076801E-01 (-0.3174285E-03)
number of electron 674.0000010 magnetization 0.0590825
augmentation part 200.2260431 magnetization 0.1040197
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.027437 electrons x Angstroem
Tr[quadrupol] -14313.596444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.291812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19689E-01 rms(broyden)= 0.19689E-01
rms(prec ) = 0.20756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
23.4968 8.7563 2.5638 2.5638 2.5021 2.5021 2.0313 1.3753 1.3753 1.0904
1.0904 1.0857 1.0857 0.8433 0.8433 0.8410 0.7022 0.7022 0.6229 0.6229
0.5249 0.5249 0.5360 0.1059 0.3804 0.3569 0.3398 0.3084 0.3084 0.3171
0.2967 0.2680 0.2614 0.2549 0.2502 0.2126 0.2391 0.1935 0.1976 0.1767
0.1720 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94412737
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404937.80340132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95300312
PAW double counting = 61427.75714603 -59806.19180782
entropy T*S EENTRO = 0.00010474
eigenvalues EBANDS = -2568.94359845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16687395 eV
energy without entropy = -417.16697869 energy(sigma->0) = -417.16690887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.8744619E-01 (-0.1370139E-03)
number of electron 674.0000010 magnetization -0.0083577
augmentation part 200.2236214 magnetization 0.0125737
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.018030 electrons x Angstroem
Tr[quadrupol] -14313.487426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.795127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E-01 rms(broyden)= 0.10605E-01
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
23.5248 10.1087 2.5648 2.5648 2.5405 2.5405 1.8687 1.8687 1.3147 1.0983
1.0983 1.0640 1.0640 1.0152 0.8428 0.8428 0.7484 0.7484 0.6387 0.6387
0.5248 0.5248 0.5736 0.4370 0.1059 0.3637 0.3637 0.3260 0.3085 0.3085
0.3112 0.2934 0.2126 0.2668 0.2562 0.2562 0.2496 0.2391 0.1935 0.1976
0.1767 0.1720 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44745567
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404935.19144135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86280421
PAW double counting = 61432.36608440 -59810.84815574
entropy T*S EENTRO = -0.00017910
eigenvalues EBANDS = -2571.00844060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25432014 eV
energy without entropy = -417.25414104 energy(sigma->0) = -417.25426044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.5486828E-01 (-0.4079365E-04)
number of electron 674.0000010 magnetization -0.0938409
augmentation part 200.2227924 magnetization -0.0684686
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.010257 electrons x Angstroem
Tr[quadrupol] -14313.458502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.421730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88892E-02 rms(broyden)= 0.88889E-02
rms(prec ) = 0.97324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
23.6137 10.9440 2.5649 2.5649 2.5879 2.5879 2.0253 2.0253 1.2795 1.2795
1.1030 1.1030 1.0494 1.0494 0.8424 0.8424 0.6948 0.6948 0.6514 0.6514
0.6320 0.5247 0.5247 0.5140 0.1059 0.3857 0.3590 0.3478 0.3213 0.3084
0.3084 0.2971 0.2889 0.2126 0.2637 0.2569 0.2536 0.2489 0.2382 0.1935
0.1976 0.1767 0.1720 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07406502
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404934.73719607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81066586
PAW double counting = 61432.18865680 -59810.69082628
entropy T*S EENTRO = -0.00021446
eigenvalues EBANDS = -2571.07189167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30918842 eV
energy without entropy = -417.30897396 energy(sigma->0) = -417.30911693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.1698416E-01 (-0.2269847E-04)
number of electron 674.0000010 magnetization -0.1248441
augmentation part 200.2233049 magnetization -0.0910225
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003552 electrons x Angstroem
Tr[quadrupol] -14313.466286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.135437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72084E-02 rms(broyden)= 0.72081E-02
rms(prec ) = 0.74871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
23.3538 11.4600 2.5678 2.5678 2.5411 2.5411 1.9378 1.5553 1.2821 1.2821
0.8224 0.8224 0.7868 0.7868 0.6614 0.6614 0.4941 0.4941 0.5675 0.5675
0.4032 0.3937 0.3684 0.3612 0.3311 0.1661 0.1722 0.1755 0.1939 0.2005
0.2005 0.2130 0.3066 0.2966 0.2765 0.2387 0.2450 0.2546 0.2549 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78777393
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404935.21787867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79837231
PAW double counting = 61430.14547176 -59808.65606645
entropy T*S EENTRO = -0.00017362
eigenvalues EBANDS = -2570.30122423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32617258 eV
energy without entropy = -417.32599896 energy(sigma->0) = -417.32611471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9057
total energy-change (2. order) :-0.4291291E-02 (-0.8088201E-05)
number of electron 674.0000010 magnetization -0.0891020
augmentation part 200.2233326 magnetization -0.0523887
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.002227 electrons x Angstroem
Tr[quadrupol] -14313.482541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.078290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73297E-02 rms(broyden)= 0.73295E-02
rms(prec ) = 0.75682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
23.3661 11.6609 2.5831 2.5831 2.5300 2.5300 1.7954 1.7954 1.3414 1.3414
0.8328 0.8328 0.7970 0.7970 0.4833 0.4833 0.6480 0.6480 0.6010 0.6010
0.5045 0.3877 0.3877 0.3649 0.3649 0.3194 0.3086 0.2965 0.1662 0.1759
0.1720 0.1932 0.1979 0.2119 0.2170 0.2729 0.2389 0.2623 0.2551 0.2528
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57404803
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404935.93525540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79988948
PAW double counting = 61428.94614437 -59807.44857271
entropy T*S EENTRO = -0.00010339
eigenvalues EBANDS = -2569.38416663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33046387 eV
energy without entropy = -417.33036048 energy(sigma->0) = -417.33042941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7894
total energy-change (2. order) :-0.1151892E-02 (-0.3607251E-05)
number of electron 674.0000010 magnetization -0.0486385
augmentation part 200.2235346 magnetization -0.0219344
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.005768 electrons x Angstroem
Tr[quadrupol] -14313.497697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.185540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50934E-02 rms(broyden)= 0.50933E-02
rms(prec ) = 0.54896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
23.3266 11.8562 2.5690 2.5690 2.5450 2.5450 2.1331 1.4938 1.3935 1.3935
0.8607 0.8607 0.8954 0.8954 0.6833 0.6833 0.4800 0.4800 0.6422 0.6422
0.5880 0.4217 0.3841 0.3841 0.3698 0.3647 0.3222 0.1659 0.1730 0.1730
0.1869 0.1966 0.1939 0.3059 0.2966 0.2126 0.2730 0.2379 0.2628 0.2449
0.2534 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46679643
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404936.52191458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80129218
PAW double counting = 61429.44660234 -59807.95395149
entropy T*S EENTRO = -0.00014263
eigenvalues EBANDS = -2568.68785040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33161577 eV
energy without entropy = -417.33147313 energy(sigma->0) = -417.33156822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7333
total energy-change (2. order) :-0.1068724E-02 (-0.2500178E-05)
number of electron 674.0000010 magnetization -0.0201257
augmentation part 200.2233221 magnetization -0.0045782
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.008824 electrons x Angstroem
Tr[quadrupol] -14313.517703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.283827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31223E-02 rms(broyden)= 0.31220E-02
rms(prec ) = 0.33125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
23.3148 11.9804 2.5327 2.5327 2.6303 2.6303 2.2753 1.4867 1.4867 1.1249
1.1249 0.8496 0.8496 0.7959 0.7959 0.4822 0.4822 0.6635 0.6635 0.6621
0.6196 0.5084 0.4187 0.1424 0.3925 0.3701 0.3623 0.3321 0.1664 0.1717
0.1780 0.1930 0.1973 0.2125 0.3119 0.2993 0.2932 0.2708 0.2372 0.2445
0.2535 0.2535 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36850875
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404937.38966195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80401690
PAW double counting = 61429.63924296 -59808.15065764
entropy T*S EENTRO = -0.00014411
eigenvalues EBANDS = -2567.72154178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33268449 eV
energy without entropy = -417.33254038 energy(sigma->0) = -417.33263645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) :-0.6651648E-03 (-0.1199803E-05)
number of electron 674.0000010 magnetization -0.0137987
augmentation part 200.2229816 magnetization -0.0057012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.011579 electrons x Angstroem
Tr[quadrupol] -14313.535719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.337888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20477E-02 rms(broyden)= 0.20474E-02
rms(prec ) = 0.23371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
23.3070 12.0186 2.5250 2.5250 2.6096 2.6096 2.4432 1.5196 1.5196 1.2428
1.2428 0.8531 0.8531 0.8156 0.8156 0.4840 0.4840 0.6575 0.6575 0.6248
0.6248 0.6049 0.4147 0.4097 0.4097 0.1440 0.3706 0.3622 0.1665 0.1718
0.1778 0.3258 0.1934 0.1973 0.2125 0.3072 0.2969 0.2885 0.2373 0.2438
0.2535 0.2535 0.2664 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31444619
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404938.08426953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80654752
PAW double counting = 61429.55122328 -59808.06450920
entropy T*S EENTRO = -0.00016228
eigenvalues EBANDS = -2566.97417802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33334966 eV
energy without entropy = -417.33318737 energy(sigma->0) = -417.33329556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6563
total energy-change (2. order) :-0.5971775E-03 (-0.6565939E-06)
number of electron 674.0000010 magnetization -0.0222327
augmentation part 200.2227365 magnetization -0.0161842
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.013632 electrons x Angstroem
Tr[quadrupol] -14313.549700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.357126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22191E-02 rms(broyden)= 0.22188E-02
rms(prec ) = 0.27691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
21.3712 11.9866 2.1134 2.1134 2.8520 2.5357 1.8638 1.4511 1.4511 1.1137
1.0077 0.7949 0.7949 0.7772 0.7177 0.7177 0.5288 0.5288 0.5629 0.4886
0.4183 0.4030 0.3779 0.1559 0.3495 0.1667 0.1776 0.1720 0.1934 0.1973
0.3230 0.3134 0.2971 0.2733 0.2375 0.2631 0.2438 0.2514 0.2514 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29520677
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404938.60229207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80814896
PAW double counting = 61429.17186486 -59807.68454842
entropy T*S EENTRO = -0.00016347
eigenvalues EBANDS = -2566.43971586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33394683 eV
energy without entropy = -417.33378337 energy(sigma->0) = -417.33389234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6979
total energy-change (2. order) :-0.9848391E-03 (-0.1308796E-05)
number of electron 674.0000010 magnetization -0.0175199
augmentation part 200.2225162 magnetization -0.0101501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.016031 electrons x Angstroem
Tr[quadrupol] -14313.570767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.324312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19116E-02 rms(broyden)= 0.19114E-02
rms(prec ) = 0.22473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
21.4739 12.0080 3.4506 2.1728 2.1728 2.5368 2.0318 1.5899 1.5899 0.7927
0.7927 0.9782 0.8908 0.8908 0.7455 0.7455 0.5205 0.5205 0.5809 0.5809
0.4777 0.3997 0.3997 0.3773 0.3405 0.1568 0.1667 0.1722 0.1778 0.1933
0.1973 0.3229 0.3106 0.2972 0.2717 0.2375 0.2627 0.2437 0.2489 0.2523
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32801833
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404939.34550425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81015742
PAW double counting = 61428.47878784 -59806.98736712
entropy T*S EENTRO = -0.00016231
eigenvalues EBANDS = -2565.73641397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33493167 eV
energy without entropy = -417.33476936 energy(sigma->0) = -417.33487757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6519
total energy-change (2. order) :-0.5330213E-03 (-0.6625736E-06)
number of electron 674.0000010 magnetization -0.0101464
augmentation part 200.2224239 magnetization -0.0043087
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.019341 electrons x Angstroem
Tr[quadrupol] -14313.541109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.083744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23078E-02 rms(broyden)= 0.23075E-02
rms(prec ) = 0.30855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
21.4769 12.0368 3.9030 2.1889 2.1889 2.5466 2.1861 1.6417 1.6417 1.0504
0.7930 0.7930 0.8552 0.8552 0.7739 0.7247 0.7247 0.5175 0.5175 0.5763
0.4815 0.4576 0.1467 0.3790 0.3790 0.3683 0.1665 0.1722 0.1774 0.1935
0.1973 0.3272 0.3272 0.3108 0.2962 0.2715 0.2625 0.2375 0.2433 0.2483
0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56858286
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404939.76190057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81115447
PAW double counting = 61428.29707864 -59806.80594257
entropy T*S EENTRO = -0.00016784
eigenvalues EBANDS = -2564.56182206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33546469 eV
energy without entropy = -417.33529685 energy(sigma->0) = -417.33540875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5345
total energy-change (2. order) :-0.2723809E-03 (-0.2794524E-06)
number of electron 674.0000010 magnetization -0.0065193
augmentation part 200.2223044 magnetization -0.0027022
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.021647 electrons x Angstroem
Tr[quadrupol] -14313.528497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.535914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20993E-02 rms(broyden)= 0.20991E-02
rms(prec ) = 0.29308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
21.5216 12.0663 4.4555 2.1594 2.1594 2.5455 2.2311 1.7135 1.7135 1.1150
0.8342 0.8342 0.8308 0.8308 0.9001 0.7492 0.7492 0.5376 0.5376 0.5761
0.5624 0.4804 0.3906 0.3906 0.3759 0.3440 0.1600 0.1669 0.1725 0.1778
0.1934 0.1973 0.3184 0.3151 0.3063 0.2946 0.2709 0.2625 0.2374 0.2433
0.2478 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11641007
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404939.98591853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81177423
PAW double counting = 61428.26226279 -59806.77128945
entropy T*S EENTRO = -0.00016688
eigenvalues EBANDS = -2563.88636169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33573707 eV
energy without entropy = -417.33557019 energy(sigma->0) = -417.33568145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6013
total energy-change (2. order) :-0.2640655E-03 (-0.2957033E-06)
number of electron 674.0000010 magnetization -0.0067104
augmentation part 200.2222386 magnetization -0.0041728
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.022076 electrons x Angstroem
Tr[quadrupol] -14313.528127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.698104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90621E-03 rms(broyden)= 0.90547E-03
rms(prec ) = 0.11014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
21.6060 12.0699 4.7395 2.1466 2.1466 2.5424 2.2127 1.8385 1.3808 1.3808
0.8088 0.8088 0.9538 0.8377 0.8377 0.7480 0.7480 0.5326 0.5326 0.5782
0.5641 0.0633 0.4495 0.4102 0.4102 0.3893 0.3893 0.3438 0.1664 0.1721
0.1767 0.1932 0.1977 0.3250 0.3129 0.2973 0.2823 0.2705 0.2643 0.2370
0.2520 0.2520 0.2431 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95421933
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.19023652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81236732
PAW double counting = 61428.18114260 -59806.69040875
entropy T*S EENTRO = -0.00015529
eigenvalues EBANDS = -2563.52048221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33600114 eV
energy without entropy = -417.33584585 energy(sigma->0) = -417.33594938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4613
total energy-change (2. order) :-0.1088033E-03 (-0.1291178E-06)
number of electron 674.0000010 magnetization -0.0122918
augmentation part 200.2222391 magnetization -0.0097362
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.022160 electrons x Angstroem
Tr[quadrupol] -14313.529678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.704564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10681E-02 rms(broyden)= 0.10676E-02
rms(prec ) = 0.14683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
12.3571 8.3464 4.1966 2.0605 2.0605 2.2939 2.2939 1.7194 1.3015 1.0849
0.8390 0.8390 0.8770 0.7528 0.7528 0.7603 0.5562 0.5562 0.6244 0.0503
0.5481 0.4814 0.4258 0.3883 0.3883 0.3442 0.1663 0.1766 0.1720 0.1975
0.3227 0.3068 0.2903 0.2789 0.2688 0.2608 0.2513 0.2460 0.2427 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94775936
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.29491423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81268000
PAW double counting = 61428.15313610 -59806.66291901
entropy T*S EENTRO = -0.00014884
eigenvalues EBANDS = -2563.40925571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33610994 eV
energy without entropy = -417.33596111 energy(sigma->0) = -417.33606033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4076
total energy-change (2. order) : 0.1355191E-04 (-0.6135568E-07)
number of electron 674.0000010 magnetization -0.0100762
augmentation part 200.2223375 magnetization -0.0061068
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.022065 electrons x Angstroem
Tr[quadrupol] -14313.527005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.697212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64655E-03 rms(broyden)= 0.64581E-03
rms(prec ) = 0.66170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
12.3655 8.0110 5.0554 2.1510 2.1510 2.5053 2.2822 1.8706 1.3881 0.8342
0.8342 1.0047 0.8299 0.8299 0.8457 0.7212 0.7212 0.5699 0.5699 0.5745
0.0499 0.5268 0.4423 0.3873 0.3873 0.3559 0.1663 0.1766 0.1720 0.1975
0.3281 0.3206 0.3052 0.2904 0.2754 0.2631 0.2631 0.2515 0.2460 0.2425
0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95511102
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.26597644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81243998
PAW double counting = 61428.12918394 -59806.63906359
entropy T*S EENTRO = -0.00015087
eigenvalues EBANDS = -2563.44519282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33609639 eV
energy without entropy = -417.33594552 energy(sigma->0) = -417.33604610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1863371E-03 (-0.9637442E-07)
number of electron 674.0000010 magnetization -0.0106695
augmentation part 200.2223148 magnetization -0.0074115
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.021793 electrons x Angstroem
Tr[quadrupol] -14313.531691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.611275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11417E-02 rms(broyden)= 0.11413E-02
rms(prec ) = 0.15382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
12.3705 7.6884 5.3624 2.1816 2.1816 2.5579 2.2790 1.9755 1.3685 0.8425
0.8425 0.9649 0.9649 0.9014 0.8321 0.7254 0.7254 0.5781 0.5781 0.0473
0.5803 0.5396 0.4429 0.4009 0.4009 0.3912 0.3473 0.1663 0.1766 0.1720
0.1975 0.3228 0.3116 0.2919 0.2852 0.2698 0.2613 0.2374 0.2374 0.2502
0.2448 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04104921
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.37644162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81268588
PAW double counting = 61428.10579594 -59806.61602176
entropy T*S EENTRO = -0.00014653
eigenvalues EBANDS = -2563.42075623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33628273 eV
energy without entropy = -417.33613620 energy(sigma->0) = -417.33623389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2914
total energy-change (2. order) :-0.7365353E-04 (-0.2354013E-07)
number of electron 674.0000010 magnetization -0.0077845
augmentation part 200.2223288 magnetization -0.0045587
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.021538 electrons x Angstroem
Tr[quadrupol] -14313.533701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.528150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11456E-02 rms(broyden)= 0.11452E-02
rms(prec ) = 0.15487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
12.3654 7.6710 5.5718 2.1636 2.1636 2.5609 2.3135 1.9953 1.4418 1.1968
1.1968 0.8281 0.8281 0.8901 0.7452 0.7452 0.7794 0.5620 0.5620 0.5690
0.5690 0.5367 0.0460 0.4433 0.4032 0.3863 0.3493 0.1663 0.1769 0.1720
0.1974 0.2031 0.3301 0.3120 0.3095 0.2919 0.2735 0.2661 0.2614 0.2372
0.2505 0.2444 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12417431
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.39910416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81267447
PAW double counting = 61428.08963966 -59806.60018585
entropy T*S EENTRO = -0.00014692
eigenvalues EBANDS = -2563.48096026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33635638 eV
energy without entropy = -417.33620946 energy(sigma->0) = -417.33630741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2783
total energy-change (2. order) :-0.5376089E-04 (-0.1815883E-07)
number of electron 674.0000010 magnetization -0.0059379
augmentation part 200.2223042 magnetization -0.0035183
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.021432 electrons x Angstroem
Tr[quadrupol] -14313.535472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.456694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78912E-03 rms(broyden)= 0.78854E-03
rms(prec ) = 0.10622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
12.4152 7.7406 5.6882 2.1639 2.1639 2.4890 2.4890 1.9682 1.8521 1.2998
1.2998 0.8229 0.8229 0.8773 0.7695 0.7695 0.7645 0.5507 0.5507 0.6046
0.6046 0.5487 0.0463 0.4441 0.4235 0.3801 0.3801 0.3495 0.1662 0.1713
0.1721 0.1756 0.1975 0.3258 0.3120 0.3043 0.2919 0.2729 0.2652 0.2617
0.2371 0.2507 0.2465 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19563042
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.42750532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81274965
PAW double counting = 61428.11221232 -59806.62301188
entropy T*S EENTRO = -0.00014910
eigenvalues EBANDS = -2563.52388860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33641014 eV
energy without entropy = -417.33626104 energy(sigma->0) = -417.33636044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3275
total energy-change (2. order) :-0.5868726E-04 (-0.4055175E-07)
number of electron 674.0000010 magnetization -0.0054016
augmentation part 200.2222692 magnetization -0.0035474
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.021306 electrons x Angstroem
Tr[quadrupol] -14313.536432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.384584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35025E-03 rms(broyden)= 0.34892E-03
rms(prec ) = 0.40350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
12.1369 4.6623 3.2572 2.4358 2.4358 1.9593 1.9593 1.9941 0.9219 0.9219
1.0870 1.0870 0.8069 0.6439 0.6439 0.7215 0.6779 0.6779 0.6411 0.5834
0.0363 0.4639 0.4103 0.3729 0.3538 0.1661 0.1721 0.1729 0.1977 0.3263
0.3032 0.3032 0.2290 0.2421 0.2445 0.2484 0.2661 0.2661 0.2708 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26774003
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.45206107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81280355
PAW double counting = 61428.13070278 -59806.64174529
entropy T*S EENTRO = -0.00015329
eigenvalues EBANDS = -2563.57130794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33646883 eV
energy without entropy = -417.33631554 energy(sigma->0) = -417.33641773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.8170455E-04 (-0.7131549E-07)
number of electron 674.0000010 magnetization -0.0039681
augmentation part 200.2222506 magnetization -0.0023438
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.020927 electrons x Angstroem
Tr[quadrupol] -14313.540344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.235080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32644E-03 rms(broyden)= 0.32504E-03
rms(prec ) = 0.38792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
12.1460 5.0430 3.3752 3.3752 1.8144 1.8144 2.2123 2.0154 0.9141 0.9141
1.0926 1.0926 0.8895 0.6816 0.6816 0.7645 0.7645 0.6647 0.6336 0.0366
0.5581 0.5009 0.5009 0.3974 0.3752 0.3538 0.1661 0.1722 0.1729 0.1977
0.3254 0.3032 0.3032 0.2283 0.2733 0.2646 0.2667 0.2520 0.2405 0.2434
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41724489
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.48212407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81281600
PAW double counting = 61428.12813797 -59806.63915157
entropy T*S EENTRO = -0.00015310
eigenvalues EBANDS = -2563.69087305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33655053 eV
energy without entropy = -417.33639743 energy(sigma->0) = -417.33649950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) :-0.4046189E-04 (-0.4844336E-07)
number of electron 674.0000010 magnetization -0.0035547
augmentation part 200.2222483 magnetization -0.0023594
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.020726 electrons x Angstroem
Tr[quadrupol] -14313.541677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.161361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22428E-03 rms(broyden)= 0.22224E-03
rms(prec ) = 0.26214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
12.1461 5.5036 3.6332 3.3783 1.8325 1.8325 2.0619 2.1247 0.9176 0.9176
1.1938 1.0696 1.0696 0.6738 0.6738 0.0366 0.7570 0.7346 0.7346 0.5944
0.5944 0.6140 0.5219 0.4007 0.3761 0.1662 0.1722 0.1722 0.1977 0.3585
0.3399 0.3222 0.3030 0.2985 0.2272 0.2738 0.2674 0.2626 0.2521 0.2398
0.2464 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49096372
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.49598733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81280405
PAW double counting = 61428.13963641 -59806.65063861
entropy T*S EENTRO = -0.00015443
eigenvalues EBANDS = -2563.75076718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33659100 eV
energy without entropy = -417.33643656 energy(sigma->0) = -417.33653952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.3264323E-04 (-0.2676279E-07)
number of electron 674.0000010 magnetization -0.0037699
augmentation part 200.2222539 magnetization -0.0027344
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.020470 electrons x Angstroem
Tr[quadrupol] -14313.546509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.024871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28290E-03 rms(broyden)= 0.28128E-03
rms(prec ) = 0.37668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
12.1862 5.7706 4.2026 3.3793 1.7546 1.7546 2.1368 2.1368 1.7042 0.9257
0.9257 1.0700 1.0700 0.8763 0.6899 0.6899 0.8106 0.7751 0.0348 0.6194
0.6194 0.6054 0.5563 0.4267 0.4124 0.3751 0.3556 0.1662 0.1738 0.1721
0.1977 0.3245 0.2171 0.3062 0.2993 0.2857 0.2786 0.2672 0.2613 0.2520
0.2397 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62745419
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.50535086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81277932
PAW double counting = 61428.13819846 -59806.64917696
entropy T*S EENTRO = -0.00015358
eigenvalues EBANDS = -2563.87792660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33662364 eV
energy without entropy = -417.33647006 energy(sigma->0) = -417.33657245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2812
total energy-change (2. order) :-0.1918594E-04 (-0.1854583E-07)
number of electron 674.0000010 magnetization -0.0035377
augmentation part 200.2222622 magnetization -0.0025157
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.020319 electrons x Angstroem
Tr[quadrupol] -14313.547765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.956683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15792E-03 rms(broyden)= 0.15501E-03
rms(prec ) = 0.15939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
12.1973 7.0140 4.3258 3.3843 2.2694 2.2694 1.7969 1.7969 1.9234 0.9220
0.9220 1.0803 1.0803 0.9514 0.7999 0.7861 0.6602 0.6602 0.0350 0.6458
0.6458 0.5908 0.5908 0.4261 0.4261 0.4103 0.3696 0.3530 0.1662 0.1731
0.1721 0.1977 0.3198 0.2181 0.3054 0.3009 0.2332 0.2761 0.2684 0.2669
0.2598 0.2418 0.2459 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69564294
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.49093917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81267762
PAW double counting = 61428.13917600 -59806.65009438
entropy T*S EENTRO = -0.00015419
eigenvalues EBANDS = -2563.96050402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33664283 eV
energy without entropy = -417.33648864 energy(sigma->0) = -417.33659143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2727
total energy-change (2. order) :-0.1616337E-04 (-0.1666239E-07)
number of electron 674.0000010 magnetization -0.0017549
augmentation part 200.2222672 magnetization -0.0008598
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.020188 electrons x Angstroem
Tr[quadrupol] -14313.552876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.830061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14888E-03 rms(broyden)= 0.14580E-03
rms(prec ) = 0.15427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
12.0834 6.7914 4.8834 4.1632 2.4235 1.9914 1.8939 1.3671 1.3671 1.0043
0.8962 0.8962 0.7993 0.6517 0.6517 0.7061 0.6404 0.6404 0.0323 0.5555
0.4377 0.4377 0.3966 0.1662 0.1725 0.1721 0.3631 0.3397 0.3211 0.3211
0.3102 0.2274 0.2274 0.2829 0.2706 0.2706 0.2583 0.2428 0.2488 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82226455
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.49107119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81265241
PAW double counting = 61428.13526171 -59806.64609435
entropy T*S EENTRO = -0.00015431
eigenvalues EBANDS = -2564.08707019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33665899 eV
energy without entropy = -417.33650468 energy(sigma->0) = -417.33660755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2462
total energy-change (2. order) :-0.5934518E-05 (-0.8487833E-08)
number of electron 674.0000010 magnetization -0.0017549
augmentation part 200.2222672 magnetization -0.0008598
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.020117 electrons x Angstroem
Tr[quadrupol] -14313.558588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.707106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94521985
Ewald energy TEWEN = 355056.16691907
-Hartree energ DENC = -404940.49511533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81268545
PAW double counting = 61428.14153916 -59806.65229596
entropy T*S EENTRO = -0.00015378
eigenvalues EBANDS = -2564.20609669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33666492 eV
energy without entropy = -417.33651115 energy(sigma->0) = -417.33661366
--------------------------------------------------------------------------------------------------------
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 -73.9027 2 -73.8935 3 -73.8998 4 -73.9038 5 -73.8978
6 -73.8893 7 -73.8937 8 -73.8914 9 -73.9100 10 -73.8940
11 -73.9047 12 -73.8889 13 -73.9035 14 -73.9092 15 -73.9057
16 -73.8997 17 -74.4226 18 -74.4270 19 -74.4075 20 -74.4142
21 -74.4176 22 -74.4171 23 -74.4039 24 -74.4273 25 -74.4091
26 -74.4120 27 -74.4188 28 -74.4159 29 -74.4245 30 -74.4280
31 -74.4250 32 -74.4131 33 -74.4238 34 -74.4117 35 -74.4403
36 -74.4236 37 -74.4221 38 -74.4142 39 -74.4156 40 -74.4269
41 -74.4073 42 -74.4061 43 -74.4125 44 -74.4035 45 -74.4014
46 -74.4172 47 -74.4676 48 -74.4096 49 -73.8830 50 -73.9111
51 -73.9390 52 -73.9281 53 -74.0924 54 -73.8732 55 -73.9077
56 -73.9221 57 -73.9216 58 -73.9003 59 -73.9191 60 -73.9008
61 -73.9183 62 -73.9139 63 -73.8852 64 -73.9226 65 -40.1164
66 -40.2159 67 -39.6915 68 -40.4103 69 -76.6309 70 -76.8655
71 -76.6566 72 -75.7995 73 -95.0458
E-fermi : -0.2511 XC(G=0): -5.1203 alpha+bet : -5.3849
Fermi energy: -0.2511190701
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1227 1.00000
2 -21.2507 1.00000
3 -20.6623 1.00000
4 -20.4381 1.00000
5 -12.5949 1.00000
6 -9.8545 1.00000
7 -9.7863 1.00000
8 -9.1006 1.00000
9 -8.4978 1.00000
10 -8.0206 1.00000
11 -8.0129 1.00000
12 -8.0101 1.00000
13 -8.0077 1.00000
14 -8.0035 1.00000
15 -8.0006 1.00000
16 -7.4455 1.00000
17 -7.3306 1.00000
18 -7.2186 1.00000
19 -7.0863 1.00000
20 -7.0802 1.00000
21 -7.0757 1.00000
22 -6.9838 1.00000
23 -6.9377 1.00000
24 -6.9350 1.00000
25 -6.9337 1.00000
26 -6.9252 1.00000
27 -6.9198 1.00000
28 -6.9192 1.00000
29 -6.9160 1.00000
30 -6.9085 1.00000
31 -6.7423 1.00000
32 -6.4906 1.00000
33 -6.4760 1.00000
34 -6.4729 1.00000
35 -6.3869 1.00000
36 -6.1796 1.00000
37 -6.1784 1.00000
38 -6.1756 1.00000
39 -6.1737 1.00000
40 -6.1693 1.00000
41 -6.1683 1.00000
42 -6.1647 1.00000
43 -6.1636 1.00000
44 -6.1630 1.00000
45 -6.1602 1.00000
46 -6.1591 1.00000
47 -6.1555 1.00000
48 -6.1536 1.00000
49 -6.1496 1.00000
50 -6.0977 1.00000
51 -6.0723 1.00000
52 -6.0704 1.00000
53 -6.0313 1.00000
54 -6.0119 1.00000
55 -6.0091 1.00000
56 -6.0021 1.00000
57 -5.9991 1.00000
58 -5.9982 1.00000
59 -5.9763 1.00000
60 -5.8357 1.00000
61 -5.8161 1.00000
62 -5.8141 1.00000
63 -5.8096 1.00000
64 -5.7998 1.00000
65 -5.7293 1.00000
66 -5.6888 1.00000
67 -5.6855 1.00000
68 -5.6848 1.00000
69 -5.6786 1.00000
70 -5.6778 1.00000
71 -5.6747 1.00000
72 -5.6553 1.00000
73 -5.3475 1.00000
74 -5.3386 1.00000
75 -5.3365 1.00000
76 -5.3327 1.00000
77 -5.3323 1.00000
78 -5.3217 1.00000
79 -5.2556 1.00000
80 -5.2402 1.00000
81 -5.2261 1.00000
82 -5.1958 1.00000
83 -5.1787 1.00000
84 -5.1740 1.00000
85 -5.1723 1.00000
86 -5.1680 1.00000
87 -5.1656 1.00000
88 -5.1390 1.00000
89 -5.1360 1.00000
90 -5.1336 1.00000
91 -5.1308 1.00000
92 -5.1270 1.00000
93 -5.1220 1.00000
94 -4.7780 1.00000
95 -4.7416 1.00000
96 -4.7324 1.00000
97 -4.7238 1.00000
98 -4.7188 1.00000
99 -4.7157 1.00000
100 -4.6971 1.00000
101 -4.6756 1.00000
102 -4.6728 1.00000
103 -4.6682 1.00000
104 -4.6663 1.00000
105 -4.6634 1.00000
106 -4.6622 1.00000
107 -4.6600 1.00000
108 -4.6568 1.00000
109 -4.6550 1.00000
110 -4.6516 1.00000
111 -4.6458 1.00000
112 -4.6028 1.00000
113 -4.5361 1.00000
114 -4.5335 1.00000
115 -4.5293 1.00000
116 -4.5271 1.00000
117 -4.5264 1.00000
118 -4.5192 1.00000
119 -4.3032 1.00000
120 -4.2498 1.00000
121 -4.2493 1.00000
122 -4.2411 1.00000
123 -4.2340 1.00000
124 -4.2307 1.00000
125 -4.2266 1.00000
126 -4.2246 1.00000
127 -4.2149 1.00000
128 -4.1611 1.00000
129 -4.1579 1.00000
130 -4.1436 1.00000
131 -4.1220 1.00000
132 -4.1093 1.00000
133 -4.0903 1.00000
134 -4.0797 1.00000
135 -4.0786 1.00000
136 -4.0733 1.00000
137 -4.0724 1.00000
138 -3.9925 1.00000
139 -3.9443 1.00000
140 -3.9405 1.00000
141 -3.9367 1.00000
142 -3.9339 1.00000
143 -3.9299 1.00000
144 -3.9184 1.00000
145 -3.9137 1.00000
146 -3.9087 1.00000
147 -3.8782 1.00000
148 -3.8017 1.00000
149 -3.8000 1.00000
150 -3.7106 1.00000
151 -3.7067 1.00000
152 -3.7042 1.00000
153 -3.7009 1.00000
154 -3.6928 1.00000
155 -3.6762 1.00000
156 -3.6135 1.00000
157 -3.5996 1.00000
158 -3.5985 1.00000
159 -3.5813 1.00000
160 -3.4599 1.00000
161 -3.4556 1.00000
162 -3.4490 1.00000
163 -3.4443 1.00000
164 -3.4424 1.00000
165 -3.4411 1.00000
166 -3.3773 1.00000
167 -3.3544 1.00000
168 -3.3493 1.00000
169 -3.3471 1.00000
170 -3.3384 1.00000
171 -3.3292 1.00000
172 -3.3246 1.00000
173 -3.3208 1.00000
174 -3.2901 1.00000
175 -3.2775 1.00000
176 -3.2714 1.00000
177 -3.2633 1.00000
178 -3.2578 1.00000
179 -3.2552 1.00000
180 -3.2538 1.00000
181 -3.2507 1.00000
182 -3.2470 1.00000
183 -3.2447 1.00000
184 -3.2417 1.00000
185 -3.2391 1.00000
186 -3.2369 1.00000
187 -3.2351 1.00000
188 -3.2316 1.00000
189 -3.2313 1.00000
190 -3.2236 1.00000
191 -3.2195 1.00000
192 -3.2186 1.00000
193 -3.2127 1.00000
194 -3.1611 1.00000
195 -3.1234 1.00000
196 -3.1161 1.00000
197 -3.1105 1.00000
198 -3.1039 1.00000
199 -3.1009 1.00000
200 -3.0876 1.00000
201 -3.0653 1.00000
202 -3.0547 1.00000
203 -3.0487 1.00000
204 -3.0420 1.00000
205 -3.0257 1.00000
206 -3.0129 1.00000
207 -2.9838 1.00000
208 -2.9611 1.00000
209 -2.9501 1.00000
210 -2.9434 1.00000
211 -2.9335 1.00000
212 -2.9315 1.00000
213 -2.9212 1.00000
214 -2.9163 1.00000
215 -2.8925 1.00000
216 -2.7742 1.00000
217 -2.5524 1.00000
218 -2.5432 1.00000
219 -2.5422 1.00000
220 -2.5394 1.00000
221 -2.5311 1.00000
222 -2.5295 1.00000
223 -2.5156 1.00000
224 -2.4844 1.00000
225 -2.4835 1.00000
226 -2.4783 1.00000
227 -2.4735 1.00000
228 -2.4711 1.00000
229 -2.4628 1.00000
230 -2.4252 1.00000
231 -2.4205 1.00000
232 -2.4133 1.00000
233 -2.3785 1.00000
234 -2.3533 1.00000
235 -2.3479 1.00000
236 -2.2983 1.00000
237 -2.2811 1.00000
238 -2.2767 1.00000
239 -2.2694 1.00000
240 -2.2658 1.00000
241 -2.2614 1.00000
242 -2.2546 1.00000
243 -2.1870 1.00000
244 -2.1819 1.00000
245 -2.1811 1.00000
246 -2.1753 1.00000
247 -2.1559 1.00000
248 -2.0803 1.00000
249 -1.9125 1.00000
250 -1.8963 1.00000
251 -1.8923 1.00000
252 -1.8760 1.00000
253 -1.8748 1.00000
254 -1.8729 1.00000
255 -1.8406 1.00000
256 -1.8206 1.00000
257 -1.8164 1.00000
258 -1.8065 1.00000
259 -1.7996 1.00000
260 -1.7932 1.00000
261 -1.7920 1.00000
262 -1.7905 1.00000
263 -1.7688 1.00000
264 -1.7643 1.00000
265 -1.7630 1.00000
266 -1.7595 1.00000
267 -1.7579 1.00000
268 -1.7470 1.00000
269 -1.6044 1.00000
270 -1.5956 1.00000
271 -1.5910 1.00000
272 -1.5840 1.00000
273 -1.5748 1.00000
274 -1.5697 1.00000
275 -1.5400 1.00000
276 -1.5251 1.00000
277 -1.5233 1.00000
278 -1.5191 1.00000
279 -1.5051 1.00000
280 -1.4890 1.00000
281 -1.4773 1.00000
282 -1.4732 1.00000
283 -1.4651 1.00000
284 -1.4581 1.00000
285 -1.4515 1.00000
286 -1.4410 1.00000
287 -1.4297 1.00000
288 -1.3243 1.00000
289 -1.3184 1.00000
290 -1.3118 1.00000
291 -1.3086 1.00000
292 -1.3016 1.00000
293 -1.2981 1.00000
294 -1.2823 1.00000
295 -1.2011 1.00000
296 -1.1949 1.00000
297 -1.1887 1.00000
298 -1.0269 1.00000
299 -1.0016 1.00000
300 -0.9876 1.00000
301 -0.8007 1.00000
302 -0.7920 1.00000
303 -0.7858 1.00000
304 -0.7826 1.00000
305 -0.7810 1.00000
306 -0.7765 1.00000
307 -0.7236 1.00000
308 -0.7189 1.00000
309 -0.6534 1.00000
310 -0.6048 1.00000
311 -0.5931 1.00000
312 -0.5864 1.00000
313 -0.5840 1.00000
314 -0.5673 1.00000
315 -0.5274 1.00000
316 -0.4733 1.00000
317 -0.4637 1.00000
318 -0.4206 1.00001
319 -0.3859 1.00046
320 -0.3822 1.00066
321 -0.3797 1.00084
322 -0.2832 0.93761
323 -0.2630 0.69569
324 -0.2249 0.11693
325 -0.2208 0.07720
326 -0.2180 0.05399
327 -0.2149 0.03211
328 -0.2130 0.02015
329 -0.2106 0.00746
330 -0.2080 -0.00425
331 -0.2037 -0.01894
332 -0.2003 -0.02680
333 -0.1950 -0.03363
334 -0.1935 -0.03456
335 -0.1800 -0.03094
336 -0.1501 -0.00746
337 -0.1490 -0.00697
338 -0.1440 -0.00491
339 -0.0184 -0.00000
340 -0.0000 -0.00000
341 0.0172 -0.00000
342 0.0194 -0.00000
343 0.0287 -0.00000
344 0.0299 -0.00000
345 0.0323 -0.00000
346 0.0388 -0.00000
347 0.0442 -0.00000
348 0.0470 -0.00000
349 0.0518 -0.00000
350 0.0537 -0.00000
351 0.0588 -0.00000
352 0.0623 -0.00000
353 0.1652 -0.00000
354 0.3251 -0.00000
355 0.3293 -0.00000
356 0.3362 -0.00000
357 0.3616 -0.00000
358 0.3622 -0.00000
359 0.3639 -0.00000
360 0.4337 -0.00000
361 0.6880 -0.00000
362 0.7071 -0.00000
363 0.7531 -0.00000
364 1.8134 0.00000
365 1.8156 0.00000
366 1.8182 0.00000
367 1.8186 0.00000
368 1.8206 0.00000
369 1.8218 0.00000
370 2.0414 0.00000
371 2.0586 0.00000
372 2.1216 0.00000
373 2.1330 0.00000
374 2.1386 0.00000
375 2.1411 0.00000
376 2.1585 0.00000
377 2.1815 0.00000
378 2.2501 0.00000
379 2.3341 0.00000
380 2.3445 0.00000
381 2.3475 0.00000
382 2.3552 0.00000
383 2.3604 0.00000
384 2.4304 0.00000
385 2.4819 0.00000
386 2.4862 0.00000
387 2.5062 0.00000
388 2.8220 0.00000
389 2.8259 0.00000
390 2.8413 0.00000
391 3.1884 0.00000
392 3.4354 0.00000
393 3.4521 0.00000
394 3.4614 0.00000
395 3.4976 0.00000
396 3.5331 0.00000
397 3.6112 0.00000
398 4.2653 0.00000
399 4.3584 0.00000
400 4.4016 0.00000
401 4.4567 0.00000
402 4.4625 0.00000
403 4.5308 0.00000
404 4.6336 0.00000
405 4.8594 0.00000
406 5.2321 0.00000
407 5.2665 0.00000
408 5.2905 0.00000
409 5.3297 0.00000
410 5.3361 0.00000
411 5.3626 0.00000
412 5.4002 0.00000
413 5.5471 0.00000
414 5.7196 0.00000
415 5.7438 0.00000
416 5.7990 0.00000
417 5.8391 0.00000
418 5.8594 0.00000
419 5.8805 0.00000
420 5.9198 0.00000
421 6.0024 0.00000
422 6.1836 0.00000
423 6.2705 0.00000
424 6.3447 0.00000
425 6.3760 0.00000
426 6.3978 0.00000
427 6.4161 0.00000
428 6.4319 0.00000
429 6.5000 0.00000
430 6.6011 0.00000
431 6.7486 0.00000
432 6.7724 0.00000
433 6.8371 0.00000
434 6.8554 0.00000
435 6.8903 0.00000
436 7.0214 0.00000
437 7.0389 0.00000
438 7.0942 0.00000
439 7.1283 0.00000
440 7.1549 0.00000
441 7.2305 0.00000
442 7.3098 0.00000
443 7.3377 0.00000
444 7.3845 0.00000
445 7.4065 0.00000
446 7.4382 0.00000
447 7.4827 0.00000
448 7.5154 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1227 1.00000
2 -21.2507 1.00000
3 -20.6621 1.00000
4 -20.4380 1.00000
5 -12.5949 1.00000
6 -9.7924 1.00000
7 -9.6048 1.00000
8 -9.1010 1.00000
9 -8.9260 1.00000
10 -8.3170 1.00000
11 -8.3136 1.00000
12 -8.2580 1.00000
13 -7.6287 1.00000
14 -7.4277 1.00000
15 -7.4233 1.00000
16 -7.3247 1.00000
17 -7.2927 1.00000
18 -7.1196 1.00000
19 -7.0966 1.00000
20 -7.0891 1.00000
21 -7.0834 1.00000
22 -7.0586 1.00000
23 -6.9110 1.00000
24 -6.9074 1.00000
25 -6.8548 1.00000
26 -6.7816 1.00000
27 -6.7497 1.00000
28 -6.7431 1.00000
29 -6.7141 1.00000
30 -6.6847 1.00000
31 -6.6826 1.00000
32 -6.5991 1.00000
33 -6.5835 1.00000
34 -6.5633 1.00000
35 -6.4854 1.00000
36 -6.4697 1.00000
37 -6.4621 1.00000
38 -6.3774 1.00000
39 -6.3542 1.00000
40 -6.3507 1.00000
41 -6.3334 1.00000
42 -6.3210 1.00000
43 -6.2898 1.00000
44 -6.2169 1.00000
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spin component 2
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k-point 2 : 0.3333 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76351
E6 (eV) : -19.9716
E8 (eV) : -17.7919
% 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 390465.35618390183.50127************ -203.18094 -193.38528 -0.34097
Hartree400764.81837400498.32726************ -156.95836 -174.29063 28.49426
E(xc) -2991.37908 -2991.21842 -3009.37852 -0.18303 -0.10189 -0.17423
Local ************************809767.14522 349.48559 373.58461 -34.39940
n-local 306.67566 301.46468 241.58541 1.29528 2.53191 2.12828
augment 3337.60538 3338.32834 3448.91103 0.12386 -1.41423 -0.47107
Kinetic 9882.53643 9861.69973 10137.68150 8.65975 -5.38156 5.22371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74047 -39.67366 -26.83375 0.02184 0.01811 -0.01499
-------------------------------------------------------------------------------------
Total -66.74217 -68.41153 -2.93660 -0.73600 1.56104 0.44560
in kB -34.57625 -35.44107 -1.52133 -0.38129 0.80871 0.23085
external pressure = -23.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.192E+00 -.594E+00 0.288E+04 0.170E+00 0.593E+00 -.288E+04 0.228E-01 0.433E-02 -.105E+01 0.142E-03 0.261E-03 0.238E-02
0.308E+00 -.194E+01 0.107E+04 -.317E+00 0.195E+01 -.107E+04 0.658E-02 -.135E-01 -.368E+00 0.388E-03 0.762E-03 0.838E-02
-.147E+01 0.515E+00 0.107E+04 0.146E+01 -.495E+00 -.107E+04 0.515E-02 -.238E-01 -.416E+00 0.474E-03 0.423E-03 0.807E-02
-.272E+01 -.226E+01 0.107E+04 0.269E+01 0.231E+01 -.107E+04 0.373E-01 -.470E-01 -.369E+00 0.974E-03 0.467E-03 0.771E-02
0.393E+01 0.403E+00 0.108E+04 -.391E+01 -.368E+00 -.108E+04 -.258E-01 -.325E-01 -.351E+00 0.645E-04 0.595E-03 0.838E-02
-.407E+00 0.152E+01 0.107E+04 0.383E+00 -.152E+01 -.106E+04 0.216E-01 -.625E-02 -.367E+00 0.866E-03 -.162E-03 0.843E-02
0.235E+01 0.384E+01 0.107E+04 -.234E+01 -.386E+01 -.107E+04 -.989E-02 0.117E-01 -.357E+00 0.477E-03 -.156E-03 0.845E-02
0.945E+00 -.106E+01 0.107E+04 -.934E+00 0.107E+01 -.107E+04 -.502E-02 -.224E-01 -.323E+00 0.618E-03 0.211E-03 0.797E-02
0.248E+01 0.283E+01 0.107E+04 -.241E+01 -.284E+01 -.107E+04 -.875E-01 -.108E-01 -.442E+00 0.124E-03 0.160E-03 0.831E-02
-.392E+01 0.990E+00 0.107E+04 0.388E+01 -.920E+00 -.107E+04 0.447E-01 -.730E-01 -.440E+00 -.527E-04 -.309E-03 0.753E-02
-.343E+00 -.615E+01 0.107E+04 0.359E+00 0.618E+01 -.107E+04 -.137E-01 -.319E-01 -.342E+00 -.438E-03 0.284E-04 0.745E-02
0.145E+01 0.781E+00 0.108E+04 -.144E+01 -.780E+00 -.108E+04 -.102E-01 -.214E-02 -.372E+00 -.485E-03 -.186E-03 0.792E-02
0.255E+01 -.577E+01 0.107E+04 -.252E+01 0.577E+01 -.107E+04 -.258E-01 -.144E-02 -.352E+00 -.928E-03 0.308E-03 0.814E-02
-.273E+01 0.393E+01 0.107E+04 0.275E+01 -.392E+01 -.107E+04 -.173E-01 -.207E-01 -.366E+00 -.383E-03 -.575E-03 0.819E-02
-.748E+00 0.492E+00 0.107E+04 0.744E+00 -.506E+00 -.107E+04 0.372E-02 0.120E-01 -.412E+00 -.626E-03 -.522E-03 0.850E-02
-.180E+01 0.529E+01 0.107E+04 0.174E+01 -.527E+01 -.107E+04 0.774E-01 -.236E-01 -.421E+00 -.217E-03 -.900E-03 0.835E-02
0.313E+00 -.260E+01 0.106E+04 -.289E+00 0.246E+01 -.106E+04 -.202E-01 0.134E+00 -.509E+00 -.860E-03 -.137E-03 0.810E-02
0.100E+02 0.186E+02 -.741E+03 -.995E+01 -.186E+02 0.741E+03 -.101E+00 -.565E-01 0.271E+00 -.392E-03 -.800E-03 0.830E-02
0.168E+02 -.476E+01 -.735E+03 -.168E+02 0.475E+01 0.735E+03 -.515E-02 -.173E-01 0.294E+00 -.930E-03 0.192E-03 0.840E-02
0.107E+02 0.106E+02 -.756E+03 -.107E+02 -.106E+02 0.756E+03 0.394E-01 -.353E-01 0.394E+00 0.228E-03 0.175E-03 0.879E-02
0.179E+01 -.317E+01 -.759E+03 -.183E+01 0.312E+01 0.759E+03 0.350E-01 0.415E-01 0.424E+00 0.606E-03 0.657E-03 0.853E-02
0.303E+01 0.148E+02 -.768E+03 -.299E+01 -.147E+02 0.767E+03 -.409E-01 -.327E-01 0.390E+00 0.351E-04 -.701E-03 0.814E-02
-.510E+01 -.678E+01 -.771E+03 0.508E+01 0.676E+01 0.771E+03 0.219E-01 0.163E-01 0.408E+00 0.123E-02 0.596E-03 0.815E-02
0.313E+01 0.552E+01 -.771E+03 -.314E+01 -.554E+01 0.771E+03 0.122E-02 0.228E-01 0.424E+00 0.832E-03 0.244E-03 0.847E-02
0.691E+01 -.647E+01 -.766E+03 -.688E+01 0.653E+01 0.765E+03 -.250E-01 -.643E-01 0.381E+00 -.515E-03 0.264E-03 0.822E-02
-.178E+02 -.683E+01 -.752E+03 0.178E+02 0.677E+01 0.752E+03 0.288E-01 0.535E-01 0.370E+00 0.986E-03 0.126E-03 0.830E-02
-.929E+01 0.159E+02 -.743E+03 0.939E+01 -.158E+02 0.743E+03 -.802E-01 -.379E-01 0.492E+00 -.206E-03 -.121E-02 0.830E-02
-.173E+01 -.695E+01 -.732E+03 0.169E+01 0.696E+01 0.732E+03 0.271E-01 -.367E-01 0.167E+00 -.653E-03 -.334E-03 0.815E-02
-.109E+02 0.717E+01 -.769E+03 0.108E+02 -.717E+01 0.768E+03 0.643E-01 -.213E-01 0.362E+00 0.376E-03 -.233E-03 0.869E-02
-.660E+01 -.192E+02 -.758E+03 0.661E+01 0.192E+02 0.757E+03 -.177E-01 0.167E-01 0.370E+00 0.541E-03 0.697E-03 0.842E-02
-.184E+01 -.164E+01 -.773E+03 0.179E+01 0.166E+01 0.772E+03 0.399E-01 -.411E-01 0.454E+00 -.105E-03 0.444E-03 0.886E-02
0.525E+01 -.236E+02 -.778E+03 -.524E+01 0.233E+02 0.779E+03 -.195E-01 0.282E+00 -.511E-01 -.126E-02 0.401E-03 0.837E-02
-.426E+01 0.694E+01 -.769E+03 0.428E+01 -.690E+01 0.769E+03 -.189E-01 -.555E-01 0.441E+00 -.766E-03 -.515E-03 0.855E-02
0.145E+02 0.619E+02 -.245E+04 -.141E+02 -.623E+02 0.244E+04 -.451E+00 0.403E+00 0.709E+00 -.325E-03 -.829E-03 0.278E-02
0.305E+02 0.612E+02 -.260E+04 -.304E+02 -.613E+02 0.260E+04 -.101E+00 0.577E-01 0.101E+01 0.446E-04 -.313E-03 0.216E-02
0.731E+02 0.551E+02 -.250E+04 -.737E+02 -.562E+02 0.250E+04 0.544E+00 0.112E+01 0.204E+01 -.530E-03 -.233E-03 0.253E-02
-.107E+02 0.736E+02 -.258E+04 0.107E+02 -.735E+02 0.258E+04 -.694E-02 -.725E-01 0.703E+00 -.519E-04 -.759E-03 0.225E-02
0.277E+02 -.888E+02 -.243E+04 -.271E+02 0.898E+02 0.243E+04 -.593E+00 -.997E+00 0.266E+01 -.976E-03 0.202E-03 0.268E-02
0.144E+02 -.249E+02 -.261E+04 -.145E+02 0.251E+02 0.261E+04 0.998E-01 -.212E+00 0.941E+00 -.656E-03 0.192E-03 0.218E-02
0.535E+02 -.240E+02 -.257E+04 -.541E+02 0.243E+02 0.257E+04 0.526E+00 -.250E+00 0.131E+01 -.271E-03 0.286E-03 0.221E-02
0.732E+01 0.846E+01 -.263E+04 -.736E+01 -.838E+01 0.263E+04 0.390E-01 -.100E+00 0.100E+01 0.362E-03 0.220E-04 0.185E-02
0.120E+02 0.139E+02 -.263E+04 -.120E+02 -.140E+02 0.263E+04 0.538E-02 0.947E-01 0.991E+00 0.437E-04 0.310E-03 0.250E-02
-.877E+01 0.135E+02 -.262E+04 0.861E+01 -.135E+02 0.262E+04 0.156E+00 -.123E-01 0.977E+00 0.362E-03 -.497E-05 0.245E-02
-.318E+02 0.203E+02 -.262E+04 0.318E+02 -.203E+02 0.262E+04 0.413E-01 -.247E-01 0.957E+00 -.289E-04 -.112E-03 0.255E-02
-.839E+02 0.261E+02 -.253E+04 0.839E+02 -.262E+02 0.253E+04 0.454E-01 0.942E-01 0.288E+00 0.524E-03 -.552E-03 0.273E-02
-.188E+02 -.334E+02 -.262E+04 0.188E+02 0.334E+02 0.262E+04 0.183E-01 0.500E-01 0.106E+01 0.616E-03 0.536E-03 0.243E-02
-.463E+02 -.808E+02 -.247E+04 0.466E+02 0.806E+02 0.247E+04 -.250E+00 0.211E+00 0.565E+00 0.342E-03 0.220E-03 0.308E-02
-.256E+01 -.619E+02 -.261E+04 0.274E+01 0.622E+02 0.260E+04 -.199E+00 -.234E+00 0.107E+01 -.306E-03 0.748E-03 0.274E-02
-.474E+02 -.304E+02 -.260E+04 0.473E+02 0.304E+02 0.260E+04 0.409E-01 0.290E-01 0.102E+01 0.925E-03 0.280E-03 0.242E-02
-.253E+02 0.333E+02 -.221E+03 0.259E+02 -.338E+02 0.214E+03 -.796E+00 0.733E+00 0.721E+01 -.108E-04 -.468E-05 -.187E-03
-.211E+02 0.101E+02 -.229E+03 0.218E+02 -.131E+02 0.221E+03 -.713E+00 0.255E+01 0.714E+01 0.307E-05 -.206E-04 -.119E-03
-.127E+02 0.456E+02 -.322E+03 0.172E+02 -.502E+02 0.326E+03 -.452E+01 0.478E+01 -.368E+01 -.647E-05 -.139E-04 -.188E-03
0.175E+02 -.878E+02 -.345E+03 -.174E+02 0.948E+02 0.349E+03 -.219E+00 -.717E+01 -.384E+01 -.699E-05 -.349E-04 -.220E-03
-.109E+03 -.248E+03 -.172E+04 0.112E+03 0.285E+03 0.173E+04 -.310E+01 -.372E+02 -.953E+01 -.563E-04 -.197E-03 -.114E-02
0.160E+03 -.209E+02 -.183E+04 -.186E+03 0.723E+01 0.180E+04 0.263E+02 0.142E+02 0.282E+02 -.115E-03 -.151E-03 -.107E-02
-.169E+03 0.245E+03 -.170E+04 0.181E+03 -.274E+03 0.172E+04 -.118E+02 0.285E+02 -.243E+02 -.151E-03 0.768E-04 -.138E-02
0.270E+03 0.933E+02 -.170E+04 -.315E+03 -.106E+03 0.171E+04 0.451E+02 0.131E+02 -.290E+01 0.880E-04 -.530E-04 -.139E-02
-.143E+03 -.775E+02 -.182E+04 0.143E+03 0.812E+02 0.183E+04 -.759E+00 -.440E+01 -.180E+02 -.980E-04 -.111E-03 -.141E-02
-----------------------------------------------------------------------------------------------
-.492E+02 -.150E+02 0.192E+02 0.426E-12 -.242E-12 0.318E-11 0.492E+02 0.150E+02 -.195E+02 -.279E-03 -.507E-03 0.335E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99197 6.36132 0.03271 0.000630 0.001917 -0.006017
9.60830 8.76264 0.02860 0.000454 0.005477 -0.010868
8.22301 6.36185 0.03733 0.001077 0.006029 -0.003520
6.83541 8.76200 0.03832 0.001541 0.002998 0.010714
12.37814 3.96007 0.03503 -0.007155 0.003763 -0.012061
10.99454 1.55967 0.03490 0.001410 -0.001906 0.008287
9.60818 3.96151 0.03388 0.002346 0.003064 0.004672
2.67714 1.56103 0.02703 0.002531 -0.004572 -0.012311
15.15185 8.76211 0.04211 0.002171 0.004581 0.011258
13.76349 6.36227 0.03389 -0.000230 0.008037 -0.013032
12.37767 8.76237 0.03457 0.001339 0.003461 -0.006877
5.45077 6.36091 0.03559 0.002831 0.007681 -0.000420
8.22147 1.56022 0.03396 0.002412 0.002278 0.003224
6.83706 3.96075 0.03993 0.006747 0.000440 -0.007527
5.44978 1.55956 0.03545 0.002489 0.000115 -0.010950
4.06408 3.95978 0.03501 0.001374 0.003261 -0.022434
12.37799 7.15862 2.32739 -0.002014 0.003040 -0.004234
10.99049 4.75744 2.33145 -0.008102 -0.002298 0.006275
9.60564 7.16104 2.32982 0.005609 0.004106 -0.005438
13.76497 4.75840 2.32333 -0.005490 0.003666 -0.024818
10.99252 9.55855 2.33064 -0.001759 -0.005822 0.001161
4.06422 2.35693 2.32643 -0.001869 -0.009146 -0.021842
8.22300 9.55947 2.32377 0.006067 -0.012724 0.018239
12.38036 2.35540 2.33030 -0.016643 -0.021773 -0.020880
8.21962 4.76055 2.33568 0.009235 -0.003963 -0.004783
6.83306 7.15676 2.33770 0.001940 -0.003021 0.008808
5.44999 4.75823 2.33185 0.001938 -0.001453 -0.018995
15.15371 7.15596 2.33498 -0.001323 -0.001308 0.004513
9.60906 2.35632 2.32872 0.001635 -0.013049 0.009308
13.76417 9.55851 2.33190 -0.001528 -0.002346 0.007528
6.83456 2.35832 2.33292 0.013565 -0.010544 -0.007117
16.53748 9.54795 2.34403 0.002405 -0.006684 0.015882
5.45636 3.14993 4.58594 -0.013869 -0.022728 -0.057422
4.05792 5.54901 4.57481 -0.005698 -0.020936 -0.056135
2.66765 3.14749 4.57592 -0.025366 -0.016154 -0.061149
12.37120 5.54794 4.57853 -0.005062 -0.008069 -0.026603
6.83961 0.75529 4.58934 -0.000081 -0.010739 -0.018511
10.99195 7.95100 4.58680 0.001611 -0.000935 -0.017977
4.06246 0.75151 4.58495 -0.006040 -0.000845 -0.014831
13.76397 7.95923 4.58478 -0.002676 -0.005694 -0.014673
9.60406 5.54797 4.59448 0.017185 -0.008331 -0.035873
8.23032 3.15101 4.59159 0.014895 -0.012561 -0.027136
6.83664 5.55010 4.59528 -0.021441 -0.025676 -0.054831
10.98715 3.15111 4.59399 -0.007823 -0.022514 -0.015168
8.22182 7.95340 4.58820 -0.004834 0.017982 -0.032525
1.28713 0.74935 4.58608 -0.002238 -0.026621 0.002143
5.45054 7.93491 4.62241 -0.004515 -0.009080 -0.011821
9.60858 0.75145 4.59068 0.005511 -0.015758 0.000215
6.85018 3.91914 6.88231 -0.007185 -0.028232 -0.029653
5.45114 1.53523 6.88546 -0.018665 -0.022943 0.009261
4.03497 3.90410 6.82745 -0.012105 -0.009432 -0.025367
8.22124 1.54238 6.90054 0.007674 -0.013196 0.017128
5.44333 6.32404 6.88103 0.001935 -0.023273 0.043751
15.14074 8.75451 6.89207 -0.007245 -0.022517 0.034289
13.73501 6.35258 6.84749 -0.003879 -0.018563 -0.010911
12.37223 8.75130 6.88394 -0.005771 -0.017194 0.022760
2.67007 1.53265 6.88324 -0.019985 -0.017873 0.003781
12.36431 3.94195 6.88637 -0.006825 -0.010420 -0.001613
10.98789 1.54405 6.88782 0.000379 -0.015506 0.038567
9.60659 3.93864 6.91948 -0.011145 -0.009038 0.027830
9.60480 8.74090 6.88310 0.003506 0.003039 0.022679
8.22841 6.34277 6.88332 0.010861 0.033674 -0.108676
6.84182 8.75033 6.88912 -0.015650 -0.003928 0.043391
10.98526 6.34244 6.88623 -0.003099 0.006056 0.020644
8.56835 3.24308 9.46619 -0.219523 0.247446 0.430563
8.12154 5.38330 8.97613 -0.010955 -0.460305 -0.679523
5.49484 4.83976 9.53271 -0.059085 0.211430 0.156612
4.91991 6.30661 9.51582 -0.081015 -0.234766 0.127967
8.03969 5.74259 9.88846 -0.012214 0.168454 1.793271
4.87676 5.45048 9.03848 0.129087 0.464409 0.337368
8.48126 3.29878 10.46444 0.587101 0.077756 -0.026732
6.32577 4.28184 11.05676 0.214740 0.543087 0.136907
7.76181 4.62767 11.10678 -0.426132 -0.622812 -1.837742
-----------------------------------------------------------------------------------
total drift: -0.000296 0.000102 -0.000556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1001719862 eV
energy without entropy= -455.1000182080 energy(sigma->0) = -455.10012073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.375 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.836
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 7.836
23 0.365 0.273 7.199 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.835
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.272 7.196 7.833
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.198 7.835
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.200 7.842
35 0.367 0.276 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 7.837
41 0.365 0.273 7.199 7.837
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.839
44 0.365 0.273 7.200 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 0.376 0.216 7.219 7.811
50 0.376 0.215 7.203 7.794
51 0.371 0.214 7.217 7.802
52 0.377 0.218 7.200 7.796
53 0.357 0.226 7.192 7.775
54 0.374 0.213 7.208 7.795
55 0.375 0.213 7.212 7.800
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 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.219 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.378 0.220 7.215 7.814
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.202 7.793
65 1.116 0.600 0.324 2.041
66 1.159 0.683 0.348 2.190
67 1.127 0.652 0.335 2.114
68 1.165 0.616 0.346 2.127
69 0.150 0.633 0.000 0.784
70 0.147 0.639 0.000 0.786
71 0.149 0.635 0.000 0.784
72 0.153 0.627 0.000 0.780
73 0.524 0.662 0.094 1.280
--------------------------------------------------
tot 29.38 21.37 462.30 513.05
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5923.662
User time (sec): 4732.638
System time (sec): 1191.024
Elapsed time (sec): 5929.627
Maximum memory used (kb): 206184.
Average memory used (kb): N/A
Minor page faults: 576000
Major page faults: 7
Voluntary context switches: 3324