./iterations/neb0_image03_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.16 22:23:19
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 0.662 0.663 0.002- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.412 0.913 0.002- 1 2.77 11 2.77 3 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.412 0.663 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.78 25 2.78
26 2.78
4 0.162 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.912 0.413 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.912 0.163 0.002- 8 2.77 5 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.662 0.413 0.002- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.162 0.163 0.002- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.912 0.913 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.912 0.663 0.002- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.662 0.913 0.002- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.162 0.663 0.002- 10 2.77 16 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.662 0.163 0.002- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78
31 2.78
14 0.412 0.413 0.002- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78
27 2.78
15 0.412 0.163 0.002- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.162 0.413 0.002- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.78 20 2.78
27 2.78
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 30 2.77 20 2.77
21 2.77 1 2.78 10 2.78 11 2.78
18 0.745 0.497 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 18 2.77 41 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.995 0.497 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.78
10 2.78 35 2.78 5 2.78 34 2.78
21 0.495 0.997 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.78 15 2.78 2 2.78
22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77
33 2.77 16 2.78 15 2.78 8 2.78
23 0.245 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 2 2.78 4 2.78 8 2.78
24 0.995 0.247 0.080- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.78 35 2.78 8 2.78 6 2.78
25 0.495 0.497 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77
43 2.77 14 2.78 3 2.78 7 2.78
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.78 3 2.78 4 2.78 43 2.78
27 0.245 0.497 0.080- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 34 2.78
16 2.78 12 2.78 14 2.78 33 2.78
28 0.995 0.746 0.080- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.745 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.745 0.997 0.080- 37 2.76 48 2.77 40 2.77 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.78 14 2.78 33 2.78 13 2.78
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77
47 2.77 9 2.78 4 2.78 6 2.78
33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 42 2.77 37 2.77 39 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 43 2.77 35 2.77 47 2.77 27 2.78 40 2.78 36 2.78 20 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.079 0.330 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.78 20 2.78 44 2.78
46 2.78 58 2.80 51 2.80 57 2.81
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 35 2.77 41 2.77 44 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 19 2.77 44 2.77 43 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 33 2.77
43 2.77 49 2.79 60 2.81 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 41 2.77 27 2.77 25 2.77 42 2.77
26 2.78 53 2.80 49 2.80 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 43 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 39 2.77 45 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.829 0.157- 28 2.77 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 46 2.77 32 2.77
48 2.77 54 2.80 53 2.80 63 2.80
48 0.829 0.079 0.157- 32 2.76 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.79 51 2.80 43 2.80
53 2.80
50 0.413 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.75 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.79 55 2.79 34 2.80 47 2.80 51 2.80
43 2.80 49 2.80
54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 48 2.80
47 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.662 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.49 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.81 45 2.81
63 0.163 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.561 0.344 0.321- 66 2.06
66 0.435 0.556 0.314- 69 0.86 65 2.06 62 2.49
67 0.251 0.493 0.324- 70 0.96 68 1.45
68 0.119 0.622 0.323- 70 0.96 67 1.45 53 2.64
69 0.430 0.514 0.338- 66 0.86
70 0.158 0.527 0.314- 67 0.96 68 0.96
71 0.601 0.394 0.377-
72 0.304 0.527 0.386-
73 0.461 0.452 0.389-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661515870 0.663198670 0.001505680
0.411521550 0.913188990 0.001500460
0.411525750 0.663192870 0.001509170
0.161519920 0.913200540 0.001499410
0.911519300 0.413182870 0.001506540
0.911520680 0.163191310 0.001501930
0.661525920 0.413191430 0.001500190
0.161511350 0.163190840 0.001502430
0.911515400 0.913202430 0.001507640
0.911512620 0.663197220 0.001504740
0.661514890 0.913190350 0.001505060
0.161518150 0.663193410 0.001506230
0.661530720 0.163183460 0.001502190
0.411529450 0.413189080 0.001508660
0.411525260 0.163187910 0.001507780
0.161519330 0.413189050 0.001504850
0.744864830 0.746499550 0.079552790
0.744861820 0.496510600 0.079547950
0.494858050 0.746515080 0.079563430
0.994904350 0.496521070 0.079575080
0.494850470 0.996509380 0.079554810
0.244852300 0.246552260 0.079568850
0.244870320 0.996513200 0.079542120
0.994885400 0.246558960 0.079570280
0.494825360 0.496524080 0.079562240
0.244854580 0.746489830 0.079564710
0.244825540 0.496519530 0.079586580
0.994899490 0.746444340 0.079569200
0.744847330 0.246520500 0.079549110
0.744861810 0.996509190 0.079553080
0.494803130 0.246542430 0.079566390
0.994879290 0.996461430 0.079561460
0.328252460 0.329468000 0.157669850
0.078908120 0.579037030 0.157804590
0.078847390 0.329501020 0.157572150
0.828468400 0.578970990 0.157144480
0.578701170 0.079354310 0.157138380
0.578567190 0.829070460 0.157197930
0.328488990 0.079042290 0.157157620
0.828471480 0.829319190 0.157093450
0.578578720 0.578889240 0.157238030
0.578634990 0.329231690 0.157118510
0.328265510 0.579416560 0.157603280
0.828678910 0.328928510 0.157151370
0.328416900 0.829166440 0.157188520
0.078202170 0.079293630 0.157058380
0.078504820 0.828954260 0.157357240
0.828518120 0.079408880 0.157196900
0.414638610 0.410578900 0.236326810
0.413345820 0.159952630 0.236290150
0.162023620 0.410432170 0.237223670
0.662696720 0.161207050 0.236718430
0.161513770 0.663438670 0.236776770
0.911101810 0.912784910 0.236340460
0.909954560 0.662731480 0.236118210
0.661983580 0.911700730 0.236491280
0.162388810 0.160398440 0.236323170
0.911192350 0.411579530 0.236401220
0.912329940 0.161618350 0.236596480
0.663022190 0.411495830 0.236826200
0.412493190 0.911280920 0.236520310
0.413476810 0.662075380 0.236799680
0.162530740 0.912276400 0.236415670
0.662077070 0.661708110 0.236613780
0.561459050 0.343704010 0.320654970
0.434975330 0.556173570 0.314121430
0.251487270 0.493119420 0.324406280
0.119307510 0.622442410 0.323352720
0.429524480 0.513877290 0.338245140
0.158125350 0.526705320 0.314114890
0.600729270 0.394047460 0.377100000
0.304406150 0.526843890 0.385833620
0.460804630 0.451832240 0.389418300
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
0.66151587 0.66319867 0.00150568
0.41152155 0.91318899 0.00150046
0.41152575 0.66319287 0.00150917
0.16151992 0.91320054 0.00149941
0.91151930 0.41318287 0.00150654
0.91152068 0.16319131 0.00150193
0.66152592 0.41319143 0.00150019
0.16151135 0.16319084 0.00150243
0.91151540 0.91320243 0.00150764
0.91151262 0.66319722 0.00150474
0.66151489 0.91319035 0.00150506
0.16151815 0.66319341 0.00150623
0.66153072 0.16318346 0.00150219
0.41152945 0.41318908 0.00150866
0.41152526 0.16318791 0.00150778
0.16151933 0.41318905 0.00150485
0.74486483 0.74649955 0.07955279
0.74486182 0.49651060 0.07954795
0.49485805 0.74651508 0.07956343
0.99490435 0.49652107 0.07957508
0.49485047 0.99650938 0.07955481
0.24485230 0.24655226 0.07956885
0.24487032 0.99651320 0.07954212
0.99488540 0.24655896 0.07957028
0.49482536 0.49652408 0.07956224
0.24485458 0.74648983 0.07956471
0.24482554 0.49651953 0.07958658
0.99489949 0.74644434 0.07956920
0.74484733 0.24652050 0.07954911
0.74486181 0.99650919 0.07955308
0.49480313 0.24654243 0.07956639
0.99487929 0.99646143 0.07956146
0.32825246 0.32946800 0.15766985
0.07890812 0.57903703 0.15780459
0.07884739 0.32950102 0.15757215
0.82846840 0.57897099 0.15714448
0.57870117 0.07935431 0.15713838
0.57856719 0.82907046 0.15719793
0.32848899 0.07904229 0.15715762
0.82847148 0.82931919 0.15709345
0.57857872 0.57888924 0.15723803
0.57863499 0.32923169 0.15711851
0.32826551 0.57941656 0.15760328
0.82867891 0.32892851 0.15715137
0.32841690 0.82916644 0.15718852
0.07820217 0.07929363 0.15705838
0.07850482 0.82895426 0.15735724
0.82851812 0.07940888 0.15719690
0.41463861 0.41057890 0.23632681
0.41334582 0.15995263 0.23629015
0.16202362 0.41043217 0.23722367
0.66269672 0.16120705 0.23671843
0.16151377 0.66343867 0.23677677
0.91110181 0.91278491 0.23634046
0.90995456 0.66273148 0.23611821
0.66198358 0.91170073 0.23649128
0.16238881 0.16039844 0.23632317
0.91119235 0.41157953 0.23640122
0.91232994 0.16161835 0.23659648
0.66302219 0.41149583 0.23682620
0.41249319 0.91128092 0.23652031
0.41347681 0.66207538 0.23679968
0.16253074 0.91227640 0.23641567
0.66207707 0.66170811 0.23661378
0.56145905 0.34370401 0.32065497
0.43497533 0.55617357 0.31412143
0.25148727 0.49311942 0.32440628
0.11930751 0.62244241 0.32335272
0.42952448 0.51387729 0.33824514
0.15812535 0.52670532 0.31411489
0.60072927 0.39404746 0.37710000
0.30440615 0.52684389 0.38583362
0.46080463 0.45183224 0.38941830
position of ions in cartesian coordinates (Angst):
11.01056786 6.36772620 0.04374364
9.62471471 8.76801736 0.04359198
8.23892047 6.36767051 0.04384503
6.85303589 8.76812826 0.04356148
12.39638076 3.96719038 0.04376862
11.01058054 1.56688731 0.04363469
9.62477684 3.96727257 0.04358414
2.69530018 1.56688280 0.04364922
15.16817058 8.76814641 0.04380058
13.78224856 6.36771227 0.04371633
12.39637318 8.76803042 0.04372562
5.46711443 6.36767569 0.04375961
8.23892356 1.56681194 0.04364224
6.85307818 3.96725001 0.04383021
5.46716293 1.56685466 0.04380465
4.08124104 3.96724972 0.04371952
12.39642357 7.16754263 2.31120042
11.01058914 4.76726462 2.31105980
9.62470972 7.16769174 2.31150953
13.78284348 4.76736515 2.31184799
11.01045639 9.56802112 2.31125910
4.08140268 2.36728051 2.31166700
8.23897287 9.56805780 2.31089043
12.39698112 2.36734484 2.31170854
8.23853487 4.76739405 2.31147496
6.85280650 7.16744930 2.31154672
5.46678687 4.76735036 2.31218210
15.16822656 7.16701253 2.31167717
9.62462106 2.36697556 2.31109350
13.78230584 9.56801930 2.31120884
6.85252782 2.36718613 2.31159553
16.55395965 9.56756073 2.31145230
5.46569103 3.16339901 4.58068941
4.08470875 5.55964514 4.58460394
2.70074524 3.16371605 4.57785099
12.39464184 5.55901106 4.56542615
6.85589806 0.76192330 4.56524893
11.01042606 7.96035023 4.56697900
4.08009121 0.75892743 4.56580790
13.78246853 7.96273842 4.56394360
9.62368700 5.55822613 4.56814400
8.24034691 3.16113007 4.56467166
6.85141287 5.56328921 4.57875539
11.01087795 3.15821907 4.56562632
8.23756710 7.96127179 4.56670562
1.30657978 0.76134068 4.56292474
5.46564088 7.95923453 4.57160734
9.62589589 0.76244725 4.56694908
6.87307972 3.94218827 6.86586381
5.46941268 1.53579101 6.86479875
4.07154943 3.94077944 6.89191975
8.24089476 1.54783536 6.87724131
5.46842546 6.37003057 6.87893623
15.16127064 8.76413758 6.86626037
13.76239270 6.36324046 6.85980348
12.39331187 8.75372778 6.87064206
2.68954896 1.54007147 6.86575806
12.38386787 3.95179586 6.86802560
11.01083310 1.55178448 6.87369837
9.63196636 3.95099221 6.88037229
9.62490990 8.74969696 6.87148545
8.25435693 6.35694089 6.87960182
6.85911983 8.75925510 6.86844541
11.00852698 6.35341453 6.87420098
8.13014556 3.30008658 9.31580024
7.90564754 5.34012080 9.12598515
5.52179646 4.73470408 9.42478484
4.77322823 5.97640348 9.39417638
7.61074724 4.93401153 9.82683710
4.67288400 5.05718032 9.12579514
8.84460689 3.78346105 10.95566450
6.29545263 5.05851081 11.20939722
7.61360352 4.33828372 11.31354082
--------------------------------------------------------------------------------------------------------
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 4640 (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) : 0.4246013E+04 (-0.2539780E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14416.577305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318652
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405052.30554878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48230749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00602853
eigenvalues EBANDS = 2470.35491607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4246.01299905 eV
energy without entropy = 4246.01902758 energy(sigma->0) = 4246.01500856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4341137E+04 (-0.3936033E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14416.577305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318652
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405052.30554878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48230749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00131819
eigenvalues EBANDS = -1870.78912671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.12369701 eV
energy without entropy = -95.12501520 energy(sigma->0) = -95.12413641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3264913E+03 (-0.3042205E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14416.577305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318652
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405052.30554878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48230749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02506481
eigenvalues EBANDS = -2197.30417331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.61499700 eV
energy without entropy = -421.64006181 energy(sigma->0) = -421.62335193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8684239E+01 (-0.8578612E+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 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14416.577305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010894 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318652
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405052.30554878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48230749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02458855
eigenvalues EBANDS = -2205.98793654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.29923648 eV
energy without entropy = -430.32382503 energy(sigma->0) = -430.30743266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2982804E+00 (-0.2975095E+00)
number of electron 674.0000008 magnetization 69.9258560
augmentation part 188.0891401 magnetization 52.9556525
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14416.577305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10425E+02 rms(broyden)= 0.10425E+02
rms(prec ) = 0.10512E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318652
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405052.30554878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48230749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02451652
eigenvalues EBANDS = -2206.28614491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.59751688 eV
energy without entropy = -430.62203340 energy(sigma->0) = -430.60568905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.1925675E+02 (-0.1053928E+02)
number of electron 674.0000008 magnetization 68.1899094
augmentation part 201.1245608 magnetization 52.4835454
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.756580 electrons x Angstroem
Tr[quadrupol] -14399.679512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090270 eV
added-field ion interaction 9.479510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88855E+01 rms(broyden)= 0.88842E+01
rms(prec ) = 0.10333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04153280
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404118.00242801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.93514484
PAW double counting = 52373.09367575 -50666.06989633
entropy T*S EENTRO = -0.00065181
eigenvalues EBANDS = -3044.31038294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34076313 eV
energy without entropy = -411.34011131 energy(sigma->0) = -411.34054586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12013
total energy-change (2. order) :-0.5900290E+03 (-0.6064101E+02)
number of electron 674.0000008 magnetization 66.9557689
augmentation part 180.0314862 magnetization 50.8118799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -8.409823 electrons x Angstroem
Tr[quadrupol] -14411.099428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.069103 eV
added-field ion interaction -321.394579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17556E+02 rms(broyden)= 0.17555E+02
rms(prec ) = 0.23900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4272
0.7836 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.18861007
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404959.66439980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69661565
PAW double counting = 54934.75464826 -53245.69815176
entropy T*S EENTRO = -0.00238783
eigenvalues EBANDS = -2432.61692336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1001.36974620 eV
energy without entropy = -1001.36735837 energy(sigma->0) = -1001.36895025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10069
total energy-change (2. order) : 0.4818460E+03 (-0.9515328E+01)
number of electron 674.0000008 magnetization 63.4565904
augmentation part 192.0979274 magnetization 50.8939449
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.704196 electrons x Angstroem
Tr[quadrupol] -14420.092760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084966 eV
added-field ion interaction -54.959113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10500E+02 rms(broyden)= 0.10500E+02
rms(prec ) = 0.12026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5252
1.1798 0.2171 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.60821295
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404975.91734825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.42327320
PAW double counting = 56674.02799996 -55005.12247798
entropy T*S EENTRO = 0.00414536
eigenvalues EBANDS = -2181.51976326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.52371543 eV
energy without entropy = -519.52786079 energy(sigma->0) = -519.52509722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.9483142E+02 (-0.9170619E+01)
number of electron 674.0000008 magnetization 59.9954263
augmentation part 194.2626467 magnetization 42.8973763
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.500984 electrons x Angstroem
Tr[quadrupol] -14404.497078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.592684 eV
added-field ion interaction -158.582874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12104E+02 rms(broyden)= 0.12103E+02
rms(prec ) = 0.16926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.9559 0.4892 0.2952 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.47673390
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404406.34657644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02302931
PAW double counting = 60942.23915593 -59310.78405255
entropy T*S EENTRO = 0.00353026
eigenvalues EBANDS = -2712.93920137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -614.35513840 eV
energy without entropy = -614.35866866 energy(sigma->0) = -614.35631515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.2048240E+03 (-0.4563488E+01)
number of electron 674.0000008 magnetization 58.3123168
augmentation part 196.7633832 magnetization 44.3544733
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.811972 electrons x Angstroem
Tr[quadrupol] -14450.799570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.677415 eV
added-field ion interaction -198.254233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59736E+01 rms(broyden)= 0.59735E+01
rms(prec ) = 0.86053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
1.8015 0.6253 0.6253 0.2537 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1154.72064494
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405290.24285097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.73734458
PAW double counting = 64722.84729747 -63108.08593302
entropy T*S EENTRO = -0.00988110
eigenvalues EBANDS = -1576.47002507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53116061 eV
energy without entropy = -409.52127951 energy(sigma->0) = -409.52786691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) : 0.5066078E+02 (-0.2340843E+01)
number of electron 674.0000008 magnetization 57.0587200
augmentation part 200.4706219 magnetization 40.1272388
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.512126 electrons x Angstroem
Tr[quadrupol] -14444.530711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.184625 eV
added-field ion interaction -110.995375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29842E+01 rms(broyden)= 0.29835E+01
rms(prec ) = 0.31516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
1.8567 0.7234 0.7234 0.1092 0.2465 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1242.47229258
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -405107.22864542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.15480792
PAW double counting = 64257.45542486 -62634.25711415
entropy T*S EENTRO = -0.01086197
eigenvalues EBANDS = -1806.42852358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.87037717 eV
energy without entropy = -358.85951521 energy(sigma->0) = -358.86675652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.3488409E+00 (-0.1301163E+01)
number of electron 674.0000008 magnetization 56.1091912
augmentation part 201.5655563 magnetization 40.0898089
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.793631 electrons x Angstroem
Tr[quadrupol] -14432.967622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018427 eV
added-field ion interaction -35.065684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21592E+01 rms(broyden)= 0.21587E+01
rms(prec ) = 0.23870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
1.9954 0.6652 0.6652 0.1092 0.2580 0.4032 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.56818141
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404832.51521271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.26390620
PAW double counting = 64171.41349952 -62551.84395681
entropy T*S EENTRO = -0.00811535
eigenvalues EBANDS = -2147.37208108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.52153625 eV
energy without entropy = -358.51342089 energy(sigma->0) = -358.51883113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.4933421E+00 (-0.3099358E+00)
number of electron 674.0000008 magnetization 55.4144983
augmentation part 201.3250706 magnetization 39.5193557
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.670582 electrons x Angstroem
Tr[quadrupol] -14431.092946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013156 eV
added-field ion interaction -29.628897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17687E+01 rms(broyden)= 0.17686E+01
rms(prec ) = 0.18586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
1.9750 0.6720 0.6720 0.4957 0.4957 0.1092 0.2496 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.01023990
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404815.29320079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.13976909
PAW double counting = 64389.02622289 -62771.78148238
entropy T*S EENTRO = -0.01521198
eigenvalues EBANDS = -2167.07345765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.01487834 eV
energy without entropy = -358.99966636 energy(sigma->0) = -359.00980768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1393801E+01 (-0.1175422E+00)
number of electron 674.0000008 magnetization 54.4189873
augmentation part 201.0936072 magnetization 38.4861419
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.638242 electrons x Angstroem
Tr[quadrupol] -14430.107876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011917 eV
added-field ion interaction -28.199965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15755E+01 rms(broyden)= 0.15755E+01
rms(prec ) = 0.16457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.9257 0.7802 0.7802 0.5792 0.5792 0.1092 0.3342 0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.44040977
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404809.99780582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.93231563
PAW double counting = 64186.04991626 -62567.72357894
entropy T*S EENTRO = -0.01315280
eigenvalues EBANDS = -2175.06902568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.40867900 eV
energy without entropy = -360.39552620 energy(sigma->0) = -360.40429474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.3500856E+01 (-0.1130933E+00)
number of electron 674.0000008 magnetization 51.3454536
augmentation part 200.8616078 magnetization 35.3693828
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.511563 electrons x Angstroem
Tr[quadrupol] -14428.467272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007656 eV
added-field ion interaction -22.602819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14158E+01 rms(broyden)= 0.14158E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
1.9029 1.1455 1.1455 0.6623 0.6623 0.5138 0.1092 0.3275 0.2548 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.04181716
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404785.41314052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34082495
PAW double counting = 63812.15910145 -62191.97734061
entropy T*S EENTRO = -0.00304236
eigenvalues EBANDS = -2208.02999797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.90953532 eV
energy without entropy = -363.90649296 energy(sigma->0) = -363.90852120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11971
total energy-change (2. order) :-0.9889311E+01 (-0.2978866E+00)
number of electron 674.0000008 magnetization 48.3322445
augmentation part 200.5769508 magnetization 32.6934676
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.046664 electrons x Angstroem
Tr[quadrupol] -14423.006042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.783356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12008E+01 rms(broyden)= 0.12007E+01
rms(prec ) = 0.12740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.9393 1.3396 1.3396 0.6909 0.6909 0.6326 0.1092 0.3577 0.2513 0.2791
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86887290
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404693.62489573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02754514
PAW double counting = 63394.38869949 -61774.46779708
entropy T*S EENTRO = -0.00447676
eigenvalues EBANDS = -2322.95903719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.79884664 eV
energy without entropy = -373.79436988 energy(sigma->0) = -373.79735438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11751
total energy-change (2. order) :-0.5672174E+01 (-0.2506245E+00)
number of electron 674.0000008 magnetization 47.2462154
augmentation part 200.6395807 magnetization 32.6569814
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.359909 electrons x Angstroem
Tr[quadrupol] -14417.671560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003790 eV
added-field ion interaction 19.123673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
1.8445 1.4699 1.4699 0.7378 0.7378 0.7056 0.4035 0.1092 0.3083 0.2473
0.2473 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.77217566
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404598.65460071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43866263
PAW double counting = 63200.54738590 -61582.25085034
entropy T*S EENTRO = -0.00278014
eigenvalues EBANDS = -2439.29325625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.47102069 eV
energy without entropy = -379.46824054 energy(sigma->0) = -379.47009397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) :-0.1038144E+01 (-0.4909966E-01)
number of electron 674.0000008 magnetization 44.6983386
augmentation part 200.5939423 magnetization 30.4307051
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.388810 electrons x Angstroem
Tr[quadrupol] -14417.014617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004423 eV
added-field ion interaction 24.139542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81077E+00 rms(broyden)= 0.81056E+00
rms(prec ) = 0.85234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
1.8058 1.6186 1.6186 0.7895 0.7895 0.6701 0.4334 0.4334 0.1092 0.3354
0.2551 0.2481 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.78741231
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404583.63487052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61232937
PAW double counting = 63069.57875281 -61450.63802432
entropy T*S EENTRO = -0.00984925
eigenvalues EBANDS = -2460.17715817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50916518 eV
energy without entropy = -380.49931592 energy(sigma->0) = -380.50588209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.4282000E+01 (-0.1229497E+00)
number of electron 674.0000008 magnetization 41.7894958
augmentation part 200.5160782 magnetization 28.5135411
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.496518 electrons x Angstroem
Tr[quadrupol] -14414.744317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007212 eV
added-field ion interaction 32.308080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96793E+00 rms(broyden)= 0.96771E+00
rms(prec ) = 0.10976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
1.8715 1.8715 1.6068 0.9268 0.9268 0.6371 0.6371 0.5766 0.1092 0.3456
0.2843 0.2488 0.2488 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.95315994
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404553.00071358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.15440896
PAW double counting = 62821.57190595 -61201.66861995
entropy T*S EENTRO = -0.00668788
eigenvalues EBANDS = -2501.76686082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.79116480 eV
energy without entropy = -384.78447692 energy(sigma->0) = -384.78893550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) :-0.2260830E+01 (-0.2036720E+00)
number of electron 674.0000008 magnetization 39.3428029
augmentation part 200.3733873 magnetization 26.8262343
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.547086 electrons x Angstroem
Tr[quadrupol] -14413.563969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008756 eV
added-field ion interaction 32.333870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98426E+00 rms(broyden)= 0.98412E+00
rms(prec ) = 0.11167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
2.1085 2.1085 1.3813 1.0525 1.0525 0.7026 0.7026 0.5700 0.1092 0.3567
0.2748 0.2748 0.1979 0.2534 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.97740618
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404553.94536888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04396128
PAW double counting = 62634.89012408 -61013.65921125
entropy T*S EENTRO = -0.00850654
eigenvalues EBANDS = -2503.32264214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.05199470 eV
energy without entropy = -387.04348816 energy(sigma->0) = -387.04915919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11743
total energy-change (2. order) :-0.5373878E+00 (-0.1211394E+00)
number of electron 674.0000008 magnetization 37.7051088
augmentation part 200.2817502 magnetization 25.8132291
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.563708 electrons x Angstroem
Tr[quadrupol] -14413.416171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009296 eV
added-field ion interaction 31.634364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81326E+00 rms(broyden)= 0.81322E+00
rms(prec ) = 0.89875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
2.3418 2.3418 1.2606 1.2606 0.9083 0.7337 0.7337 0.6430 0.4499 0.4499
0.1092 0.3192 0.2527 0.2527 0.1973 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.27735986
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404567.56266568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.73526512
PAW double counting = 62552.30158755 -60929.95738879
entropy T*S EENTRO = -0.01597304
eigenvalues EBANDS = -2490.33981012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.58938252 eV
energy without entropy = -387.57340948 energy(sigma->0) = -387.58405818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.1106041E+01 (-0.4948786E-01)
number of electron 674.0000008 magnetization 36.3505656
augmentation part 200.2501096 magnetization 24.9647014
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.612057 electrons x Angstroem
Tr[quadrupol] -14413.571644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010960 eV
added-field ion interaction 32.521502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73061E+00 rms(broyden)= 0.73059E+00
rms(prec ) = 0.77074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
2.9731 2.0095 1.3627 1.3627 0.7495 0.7495 0.6715 0.6715 0.5634 0.5634
0.1092 0.3152 0.3152 0.2496 0.2496 0.2003 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.16283532
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404574.58832766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.76186046
PAW double counting = 62565.98761505 -60943.43455267
entropy T*S EENTRO = -0.01355455
eigenvalues EBANDS = -2484.54354168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69542316 eV
energy without entropy = -388.68186861 energy(sigma->0) = -388.69090497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.1362362E+01 (-0.2188177E-01)
number of electron 674.0000008 magnetization 34.5303559
augmentation part 200.2463340 magnetization 23.5330377
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.644534 electrons x Angstroem
Tr[quadrupol] -14413.664777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012153 eV
added-field ion interaction 34.247147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67395E+00 rms(broyden)= 0.67394E+00
rms(prec ) = 0.69786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
3.2943 1.9215 1.4977 1.4977 0.8337 0.8337 0.7392 0.7392 0.5882 0.5882
0.1092 0.3319 0.3319 0.2824 0.2511 0.2511 0.1971 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.88728563
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404573.81727849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.62969429
PAW double counting = 62587.46906065 -60965.06435027
entropy T*S EENTRO = -0.01198248
eigenvalues EBANDS = -2487.12245694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.05778503 eV
energy without entropy = -390.04580255 energy(sigma->0) = -390.05379087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.2115092E+01 (-0.2497582E-01)
number of electron 674.0000008 magnetization 31.9164672
augmentation part 200.2334817 magnetization 21.4920681
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.635801 electrons x Angstroem
Tr[quadrupol] -14413.969541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011826 eV
added-field ion interaction 33.783124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62262E+00 rms(broyden)= 0.62260E+00
rms(prec ) = 0.64581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
3.6992 1.8465 1.6277 1.6277 0.9371 0.9371 0.7553 0.7553 0.5870 0.5870
0.1092 0.3763 0.3763 0.3098 0.2545 0.2545 0.2315 0.1992 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.42359038
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404573.50296639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.75237635
PAW double counting = 62618.66785103 -60996.41885660
entropy T*S EENTRO = -0.01295912
eigenvalues EBANDS = -2487.05415514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.17287690 eV
energy without entropy = -392.15991778 energy(sigma->0) = -392.16855720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12027
total energy-change (2. order) :-0.3071242E+01 (-0.4197878E-01)
number of electron 674.0000008 magnetization 28.2180536
augmentation part 200.2161042 magnetization 18.7466906
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.597845 electrons x Angstroem
Tr[quadrupol] -14414.233760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010456 eV
added-field ion interaction 29.982602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55223E+00 rms(broyden)= 0.55218E+00
rms(prec ) = 0.57551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
4.3430 1.8360 1.7592 1.7592 1.0441 1.0441 0.7711 0.7711 0.6392 0.6392
0.4420 0.4420 0.1092 0.3174 0.2911 0.2522 0.2484 0.2039 0.1976 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.62443756
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404571.09366698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94825097
PAW double counting = 62667.77811281 -61045.86835682
entropy T*S EENTRO = -0.02196368
eigenvalues EBANDS = -2485.58317525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.24411882 eV
energy without entropy = -395.22215514 energy(sigma->0) = -395.23679760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12674
total energy-change (2. order) :-0.3507342E+01 (-0.6812701E-01)
number of electron 674.0000008 magnetization 25.5929867
augmentation part 200.1600172 magnetization 17.8651416
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.505201 electrons x Angstroem
Tr[quadrupol] -14414.310871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007467 eV
added-field ion interaction 23.829061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60146E+00 rms(broyden)= 0.60139E+00
rms(prec ) = 0.63501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
4.4486 1.8689 1.7993 1.7993 1.0657 1.0657 0.7721 0.7721 0.6455 0.6455
0.4442 0.4442 0.1092 0.3176 0.2889 0.2551 0.2453 0.2119 0.1986 0.1958
0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.47388666
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404563.32884829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83115429
PAW double counting = 62719.38738438 -61098.08200833
entropy T*S EENTRO = -0.03496456
eigenvalues EBANDS = -2486.97030713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.75146041 eV
energy without entropy = -398.71649585 energy(sigma->0) = -398.73980556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.1552504E+01 (-0.3161782E-01)
number of electron 674.0000008 magnetization 25.5747818
augmentation part 200.1038994 magnetization 19.1523515
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.410693 electrons x Angstroem
Tr[quadrupol] -14414.592436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004934 eV
added-field ion interaction 15.695259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61531E+00 rms(broyden)= 0.61529E+00
rms(prec ) = 0.66072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
4.4873 1.8442 1.7643 1.7643 1.0672 1.0672 0.7732 0.7732 0.6607 0.6607
0.4522 0.4537 0.4537 0.1092 0.3174 0.3040 0.2610 0.2474 0.2474 0.1997
0.1971 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.34261709
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404566.13544921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48091565
PAW double counting = 62716.03183508 -61094.72492459
entropy T*S EENTRO = -0.03469763
eigenvalues EBANDS = -2476.23650337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.30396440 eV
energy without entropy = -400.26926677 energy(sigma->0) = -400.29239852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) : 0.1473319E+00 (-0.1211900E-02)
number of electron 674.0000008 magnetization 25.6446001
augmentation part 200.1037964 magnetization 19.2330022
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.408168 electrons x Angstroem
Tr[quadrupol] -14414.522207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004874 eV
added-field ion interaction 13.163137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61402E+00 rms(broyden)= 0.61402E+00
rms(prec ) = 0.65985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
4.5022 1.8347 1.7693 1.7693 1.0689 1.0689 0.7741 0.7741 0.6643 0.6643
0.5187 0.4529 0.4529 0.1092 0.3171 0.3053 0.2629 0.2481 0.2481 0.1999
0.1971 0.1874 0.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.81055552
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404566.24997794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.62957356
PAW double counting = 62715.82474690 -61094.52270825
entropy T*S EENTRO = -0.03465886
eigenvalues EBANDS = -2473.58640604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15663254 eV
energy without entropy = -400.12197367 energy(sigma->0) = -400.14507958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) : 0.7300162E-01 (-0.3268289E-03)
number of electron 674.0000008 magnetization 26.5279797
augmentation part 200.1066532 magnetization 20.0674896
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.407521 electrons x Angstroem
Tr[quadrupol] -14414.448667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004859 eV
added-field ion interaction 11.926378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61521E+00 rms(broyden)= 0.61521E+00
rms(prec ) = 0.66388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
4.5908 1.8211 1.7626 1.7626 1.2914 1.0886 1.0886 0.7710 0.7710 0.6665
0.6665 0.4696 0.4696 0.1092 0.3157 0.3157 0.2277 0.2277 0.2704 0.2487
0.2487 0.1986 0.1976 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57381170
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404565.61479056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.70976447
PAW double counting = 62720.03190924 -61098.76144870
entropy T*S EENTRO = -0.03475595
eigenvalues EBANDS = -2472.96036369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.08363091 eV
energy without entropy = -400.04887496 energy(sigma->0) = -400.07204560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) : 0.8213283E-01 (-0.3879612E-02)
number of electron 674.0000008 magnetization 27.8360378
augmentation part 200.1334632 magnetization 20.6021991
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.385463 electrons x Angstroem
Tr[quadrupol] -14414.350295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004347 eV
added-field ion interaction 11.280837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54827E+00 rms(broyden)= 0.54826E+00
rms(prec ) = 0.59230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
4.6255 2.1562 1.7878 1.7878 1.8389 1.0895 1.0895 0.7586 0.7586 0.6476
0.6476 0.4236 0.4236 0.4345 0.4345 0.1092 0.3401 0.2984 0.2984 0.2510
0.2510 0.2200 0.1976 0.1976 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.92878311
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404565.72740025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.78151159
PAW double counting = 62766.33012932 -61145.15156226
entropy T*S EENTRO = -0.03346133
eigenvalues EBANDS = -2472.10174084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00149808 eV
energy without entropy = -399.96803675 energy(sigma->0) = -399.99034430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15255
total energy-change (2. order) : 0.4578463E-01 (-0.7419581E-02)
number of electron 674.0000008 magnetization 31.0470124
augmentation part 200.1671397 magnetization 22.9106856
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.391414 electrons x Angstroem
Tr[quadrupol] -14413.988461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004482 eV
added-field ion interaction 12.622839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55085E+00 rms(broyden)= 0.55084E+00
rms(prec ) = 0.60536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
4.6923 3.4940 1.8368 1.8368 1.8737 1.0997 1.0997 0.7662 0.7662 0.6720
0.6720 0.6293 0.6293 0.4080 0.1092 0.3309 0.3309 0.3169 0.3169 0.2512
0.2512 0.2201 0.1983 0.1943 0.1943 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.27064899
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404561.25880644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.90492040
PAW double counting = 62811.03142251 -61189.94879329
entropy T*S EENTRO = -0.02814097
eigenvalues EBANDS = -2477.89920723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.95571345 eV
energy without entropy = -399.92757248 energy(sigma->0) = -399.94633313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16938
total energy-change (2. order) : 0.5469715E+00 (-0.5736453E-01)
number of electron 674.0000008 magnetization 35.0121002
augmentation part 200.2160924 magnetization 25.1131261
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.393368 electrons x Angstroem
Tr[quadrupol] -14412.981438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004527 eV
added-field ion interaction 12.685849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62172E+00 rms(broyden)= 0.62170E+00
rms(prec ) = 0.70485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
4.6355 4.8044 1.8268 1.8268 1.8688 1.1177 1.1177 0.7867 0.7867 0.7067
0.7067 0.6360 0.6360 0.4139 0.4139 0.1092 0.3240 0.3240 0.2837 0.2490
0.2490 0.2463 0.2463 0.1980 0.1980 0.1827 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.33361496
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404550.58118808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.82959770
PAW double counting = 62921.21110716 -61300.25391715
entropy T*S EENTRO = -0.01045377
eigenvalues EBANDS = -2488.90974530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.40874191 eV
energy without entropy = -399.39828814 energy(sigma->0) = -399.40525732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17017
total energy-change (2. order) : 0.2229633E+01 (-0.4787474E-01)
number of electron 674.0000008 magnetization 29.4282113
augmentation part 200.2156778 magnetization 18.3139107
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.390173 electrons x Angstroem
Tr[quadrupol] -14412.143017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004454 eV
added-field ion interaction 13.746925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75287E+00 rms(broyden)= 0.75285E+00
rms(prec ) = 0.82907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
5.6406 1.9260 1.8714 1.8714 1.4290 1.4290 1.1180 1.1180 0.7969 0.7969
0.7071 0.7071 0.6221 0.6221 0.4053 0.4053 0.1092 0.3318 0.3318 0.2790
0.2790 0.2649 0.2449 0.2449 0.1979 0.1979 0.1810 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39476348
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404546.65596681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.24565013
PAW double counting = 63034.21886912 -61413.13611726
entropy T*S EENTRO = -0.00765152
eigenvalues EBANDS = -2494.21089878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.17910909 eV
energy without entropy = -397.17145756 energy(sigma->0) = -397.17655858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16859
total energy-change (2. order) :-0.2532432E+01 (-0.7921933E-01)
number of electron 674.0000008 magnetization 23.6453072
augmentation part 200.1658142 magnetization 14.1868513
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310201 electrons x Angstroem
Tr[quadrupol] -14413.698637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002815 eV
added-field ion interaction 10.929307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61343E+00 rms(broyden)= 0.61343E+00
rms(prec ) = 0.69957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
7.1984 2.0389 1.9006 1.9006 1.7082 1.7082 1.1639 1.1639 0.8491 0.8491
0.7542 0.7542 0.6224 0.6224 0.5355 0.4264 0.1092 0.3130 0.3130 0.3073
0.3073 0.2733 0.2610 0.2491 0.2390 0.1979 0.1979 0.1796 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57878440
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404558.67727909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.77231854
PAW double counting = 62931.22765618 -61310.12733965
entropy T*S EENTRO = -0.01237864
eigenvalues EBANDS = -2479.44554494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71154061 eV
energy without entropy = -399.69916197 energy(sigma->0) = -399.70741440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17322
total energy-change (2. order) :-0.2215056E+01 (-0.1302359E+00)
number of electron 674.0000008 magnetization 19.3392494
augmentation part 200.0905331 magnetization 12.2157021
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.133877 electrons x Angstroem
Tr[quadrupol] -14416.203621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction 4.716893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52027E+00 rms(broyden)= 0.52022E+00
rms(prec ) = 0.56431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
8.2534 2.0967 2.0068 2.0068 1.7683 1.7683 1.2070 1.2070 0.8835 0.8835
0.7753 0.7753 0.6167 0.6167 0.5592 0.4031 0.1092 0.3447 0.3447 0.3305
0.2899 0.2714 0.2579 0.2579 0.2458 0.2458 0.1979 0.1979 0.1799 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.36866082
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404586.62922632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46161632
PAW double counting = 62827.20560303 -61205.51128464
entropy T*S EENTRO = -0.02654368
eigenvalues EBANDS = -2445.76766462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.92659652 eV
energy without entropy = -401.90005284 energy(sigma->0) = -401.91774863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16850
total energy-change (2. order) :-0.1303445E+01 (-0.2979809E-01)
number of electron 674.0000008 magnetization 14.3254121
augmentation part 200.0741817 magnetization 9.4873439
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.040071 electrons x Angstroem
Tr[quadrupol] -14417.844338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 0.933590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53999E+00 rms(broyden)= 0.53998E+00
rms(prec ) = 0.55776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
10.4314 2.2059 2.2059 2.1190 1.6371 1.6371 1.2655 1.2655 0.9356 0.9356
0.7774 0.7774 0.5893 0.5893 0.5173 0.4708 0.4708 0.1092 0.3568 0.3568
0.3099 0.2741 0.2741 0.2641 0.2457 0.2457 0.1978 0.1978 0.2066 0.1793
0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58583555
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404600.21627287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10646931
PAW double counting = 62729.21919589 -61107.21354412
entropy T*S EENTRO = -0.02680719
eigenvalues EBANDS = -2428.65716025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23004111 eV
energy without entropy = -403.20323392 energy(sigma->0) = -403.22110538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17170
total energy-change (2. order) :-0.1339074E+01 (-0.3210559E-01)
number of electron 674.0000008 magnetization 9.4267694
augmentation part 200.0908671 magnetization 6.9119058
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.011959 electrons x Angstroem
Tr[quadrupol] -14419.681134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.207265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60512E+00 rms(broyden)= 0.60509E+00
rms(prec ) = 0.61209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
13.4266 2.2483 2.2483 2.0934 1.4950 1.4950 1.3237 1.3237 0.9953 0.9953
0.7742 0.7742 0.5801 0.5801 0.5662 0.5662 0.4806 0.4000 0.1092 0.3225
0.3225 0.2888 0.2888 0.2659 0.2540 0.2495 0.2345 0.1978 0.1978 0.1580
0.1785 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44502305
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404608.99726056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77486090
PAW double counting = 62635.56864756 -61013.52501649
entropy T*S EENTRO = -0.00006125
eigenvalues EBANDS = -2418.80755052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.56911472 eV
energy without entropy = -404.56905347 energy(sigma->0) = -404.56909431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16662
total energy-change (2. order) :-0.8586321E+00 (-0.3044890E-01)
number of electron 674.0000008 magnetization 7.7554605
augmentation part 200.1110070 magnetization 6.3985280
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.063467 electrons x Angstroem
Tr[quadrupol] -14421.592448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.372289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54188E+00 rms(broyden)= 0.54188E+00
rms(prec ) = 0.55996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
14.0948 2.2676 2.2676 2.0544 1.4621 1.4621 1.3376 1.3376 1.0078 1.0078
0.7710 0.7710 0.5684 0.5684 0.5729 0.5729 0.5193 0.3940 0.1092 0.3380
0.2994 0.2994 0.3110 0.2693 0.2485 0.2485 0.2395 0.2395 0.1979 0.1979
0.1584 0.1817 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27988538
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404619.60824746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00942944
PAW double counting = 62581.53163781 -60959.51673084
entropy T*S EENTRO = 0.01867763
eigenvalues EBANDS = -2405.11464140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.42774686 eV
energy without entropy = -405.44642449 energy(sigma->0) = -405.43397273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13994
total energy-change (2. order) :-0.3792656E-01 (-0.7527789E-02)
number of electron 674.0000008 magnetization 6.8742011
augmentation part 200.1161942 magnetization 5.7369860
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.065035 electrons x Angstroem
Tr[quadrupol] -14421.991492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -4.425839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49241E+00 rms(broyden)= 0.49241E+00
rms(prec ) = 0.52442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
14.6962 2.4428 2.4428 1.9669 1.4115 1.4115 1.3471 1.3471 0.9921 0.9921
0.7723 0.7723 0.7486 0.7486 0.5786 0.5786 0.5151 0.4829 0.4829 0.1092
0.3436 0.3436 0.3123 0.2882 0.2882 0.2611 0.2555 0.2471 0.2394 0.1979
0.1979 0.1797 0.1582 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22633006
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404620.85168649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02179100
PAW double counting = 62584.79820210 -60962.91347191
entropy T*S EENTRO = 0.01882877
eigenvalues EBANDS = -2402.73790951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46567342 eV
energy without entropy = -405.48450219 energy(sigma->0) = -405.47194968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14864
total energy-change (2. order) :-0.5682825E+00 (-0.1880088E+00)
number of electron 674.0000008 magnetization 4.5432227
augmentation part 200.1172336 magnetization 3.5542317
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.063833 electrons x Angstroem
Tr[quadrupol] -14421.773525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -4.724916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42480E+00 rms(broyden)= 0.42478E+00
rms(prec ) = 0.44254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
15.9875 2.7263 2.7263 1.9094 1.3684 1.3684 1.3862 1.3862 1.1352 1.1352
0.8534 0.8534 0.7589 0.7589 0.6232 0.6232 0.5253 0.5253 0.4652 0.4231
0.1092 0.3026 0.3026 0.3140 0.3140 0.2696 0.2542 0.2514 0.2423 0.2423
0.1979 0.1979 0.1799 0.1582 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92725725
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404609.17452940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71739297
PAW double counting = 62613.34860190 -60991.86444196
entropy T*S EENTRO = 0.01599384
eigenvalues EBANDS = -2413.97647308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.03395591 eV
energy without entropy = -406.04994976 energy(sigma->0) = -406.03928719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15819
total energy-change (2. order) :-0.4153549E+00 (-0.1169672E+00)
number of electron 674.0000008 magnetization 3.4714051
augmentation part 200.1491820 magnetization 2.8344590
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.097053 electrons x Angstroem
Tr[quadrupol] -14422.078531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -6.894330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35609E+00 rms(broyden)= 0.35606E+00
rms(prec ) = 0.37372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
16.4991 2.8076 2.8076 1.9432 1.3747 1.3747 1.3632 1.3632 1.0910 1.0910
0.9139 0.9139 0.7797 0.7797 0.6311 0.6311 0.5457 0.5457 0.5252 0.4136
0.1092 0.3231 0.3231 0.3196 0.3196 0.2753 0.2753 0.2639 0.2514 0.2453
0.2391 0.1979 0.1979 0.1798 0.1582 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75768649
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404594.63148742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33510686
PAW double counting = 62607.26498443 -60986.05037033
entropy T*S EENTRO = 0.00779283
eigenvalues EBANDS = -2426.10526624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.44931080 eV
energy without entropy = -406.45710363 energy(sigma->0) = -406.45190841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14084
total energy-change (2. order) :-0.9366452E-01 (-0.1330795E-01)
number of electron 674.0000008 magnetization 2.9786849
augmentation part 200.1639706 magnetization 2.5346430
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.092713 electrons x Angstroem
Tr[quadrupol] -14422.173350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -6.586032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36199E+00 rms(broyden)= 0.36197E+00
rms(prec ) = 0.38719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
16.6839 2.8570 2.8570 1.9776 1.3851 1.3851 1.3401 1.3401 1.0657 1.0657
1.0157 1.0157 0.7863 0.7863 0.6328 0.6328 0.5777 0.5777 0.5512 0.4030
0.1092 0.3401 0.3401 0.3215 0.3215 0.2807 0.2807 0.2612 0.2545 0.2465
0.2370 0.1981 0.1981 0.1973 0.1800 0.1582 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06600872
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404587.37884869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19267194
PAW double counting = 62580.62945472 -60959.45839148
entropy T*S EENTRO = 0.00457518
eigenvalues EBANDS = -2433.57068827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.54297531 eV
energy without entropy = -406.54755049 energy(sigma->0) = -406.54450037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12991
total energy-change (2. order) :-0.7654358E-01 (-0.4895509E-02)
number of electron 674.0000008 magnetization 2.8353751
augmentation part 200.1809183 magnetization 2.4814910
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.070227 electrons x Angstroem
Tr[quadrupol] -14422.024184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -4.988678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35776E+00 rms(broyden)= 0.35775E+00
rms(prec ) = 0.38706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
16.8033 2.9387 2.9387 2.0121 1.4056 1.4056 1.3236 1.3236 1.1575 1.1575
1.0656 1.0656 0.7895 0.7895 0.6058 0.6058 0.6361 0.6361 0.5438 0.4140
0.4140 0.4005 0.1092 0.2999 0.2999 0.3135 0.3135 0.2631 0.2604 0.2493
0.2422 0.2422 0.1979 0.1979 0.1582 0.1690 0.1793 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66346992
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404577.80006451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05021533
PAW double counting = 62561.77594817 -60940.66740483
entropy T*S EENTRO = 0.00374162
eigenvalues EBANDS = -2444.61766718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61951889 eV
energy without entropy = -406.62326051 energy(sigma->0) = -406.62076610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12391
total energy-change (2. order) :-0.1037083E+00 (-0.2790263E-02)
number of electron 674.0000008 magnetization 2.2606584
augmentation part 200.2013229 magnetization 1.9307367
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.038772 electrons x Angstroem
Tr[quadrupol] -14421.612487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -2.754251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33916E+00 rms(broyden)= 0.33913E+00
rms(prec ) = 0.36454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
18.4609 3.1710 3.1710 2.1025 1.5076 1.5076 1.3960 1.3960 1.3097 1.3097
1.1070 1.1070 0.8043 0.8043 0.7181 0.7181 0.6617 0.6617 0.5529 0.5529
0.4642 0.4339 0.1092 0.3141 0.3141 0.3113 0.3113 0.2785 0.2785 0.2612
0.2503 0.2424 0.2424 0.1979 0.1979 0.1798 0.1582 0.1695 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89799797
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404563.68825996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85314359
PAW double counting = 62559.19116612 -60938.21814739
entropy T*S EENTRO = 0.00304751
eigenvalues EBANDS = -2460.73441763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72322722 eV
energy without entropy = -406.72627472 energy(sigma->0) = -406.72424305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14241
total energy-change (2. order) :-0.1890316E+00 (-0.7674884E-02)
number of electron 674.0000008 magnetization 1.5506520
augmentation part 200.2435564 magnetization 1.3165841
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.015129 electrons x Angstroem
Tr[quadrupol] -14420.589891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.984437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30902E+00 rms(broyden)= 0.30891E+00
rms(prec ) = 0.32030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
21.1005 3.0926 3.0926 2.1639 1.7462 1.7462 1.3735 1.3735 1.3020 1.3020
1.1249 1.1249 0.8511 0.8511 0.7790 0.7790 0.6211 0.6211 0.6063 0.6063
0.5310 0.4230 0.1092 0.3546 0.3158 0.3158 0.3109 0.2992 0.2992 0.2630
0.2630 0.2496 0.2421 0.2421 0.1979 0.1979 0.1798 0.1582 0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63672256
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404531.56843522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45936298
PAW double counting = 62566.10342090 -60945.46845244
entropy T*S EENTRO = 0.00056579
eigenvalues EBANDS = -2496.04768601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.91225886 eV
energy without entropy = -406.91282465 energy(sigma->0) = -406.91244746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) :-0.6506226E-01 (-0.2247491E-02)
number of electron 674.0000008 magnetization 1.6731862
augmentation part 200.2421085 magnetization 1.5567987
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.026491 electrons x Angstroem
Tr[quadrupol] -14420.212681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.644742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30344E+00 rms(broyden)= 0.30338E+00
rms(prec ) = 0.31837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
22.4099 3.0496 3.0496 2.1190 1.9379 1.9379 1.3674 1.3674 1.2996 1.2996
1.1968 1.1968 0.9317 0.9317 0.7934 0.7934 0.6453 0.6453 0.6135 0.5839
0.5839 0.4181 0.4181 0.1092 0.3117 0.3117 0.3350 0.3143 0.2945 0.2945
0.2597 0.2597 0.2501 0.2422 0.2422 0.1979 0.1979 0.1798 0.1582 0.1691
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29701373
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404520.90292606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32663657
PAW double counting = 62571.68439660 -60951.07395133
entropy T*S EENTRO = 0.00038596
eigenvalues EBANDS = -2507.28111916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97732112 eV
energy without entropy = -406.97770708 energy(sigma->0) = -406.97744977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12138
total energy-change (2. order) :-0.1932404E+00 (-0.1651712E-02)
number of electron 674.0000008 magnetization 1.9296836
augmentation part 200.2323715 magnetization 1.7571090
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.050020 electrons x Angstroem
Tr[quadrupol] -14419.540633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 2.956257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27983E+00 rms(broyden)= 0.27980E+00
rms(prec ) = 0.30243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
22.8224 3.0775 3.0775 1.9828 1.9828 1.6838 1.3693 1.3693 1.3951 1.3951
1.2553 1.2553 0.9533 0.9533 0.8045 0.8045 0.6598 0.6598 0.6533 0.5901
0.5901 0.4500 0.4500 0.4294 0.1092 0.3141 0.3141 0.3112 0.3112 0.2852
0.2852 0.2562 0.2562 0.2478 0.2417 0.2417 0.1979 0.1979 0.1798 0.1582
0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60847623
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404509.39332154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10777735
PAW double counting = 62600.29144653 -60979.63292192
entropy T*S EENTRO = 0.00082989
eigenvalues EBANDS = -2520.12509059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.17056147 eV
energy without entropy = -407.17139135 energy(sigma->0) = -407.17083810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12727
total energy-change (2. order) :-0.3351402E+00 (-0.2372498E-02)
number of electron 674.0000008 magnetization 1.7072539
augmentation part 200.2505844 magnetization 1.4442742
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.100480 electrons x Angstroem
Tr[quadrupol] -14418.324842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction 4.439598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22744E+00 rms(broyden)= 0.22737E+00
rms(prec ) = 0.24137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
23.2608 2.4576 2.4576 2.2419 2.2419 1.3712 1.3712 1.6001 1.6001 1.2342
1.2342 1.1345 1.0708 1.0708 0.8177 0.8177 0.7051 0.7051 0.6833 0.6833
0.5548 0.5161 0.5161 0.4344 0.1092 0.3177 0.3177 0.3314 0.3071 0.3012
0.3012 0.2628 0.2628 0.2497 0.2451 0.2451 0.2388 0.1979 0.1979 0.1798
0.1582 0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09159557
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404485.15486069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68574051
PAW double counting = 62631.72040777 -61011.19065210
entropy T*S EENTRO = 0.00016417
eigenvalues EBANDS = -2545.63033950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50570169 eV
energy without entropy = -407.50586586 energy(sigma->0) = -407.50575642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.1829762E+00 (-0.7139207E-03)
number of electron 674.0000008 magnetization 1.5432815
augmentation part 200.2615752 magnetization 1.2981017
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113104 electrons x Angstroem
Tr[quadrupol] -14417.816283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 4.322445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19488E+00 rms(broyden)= 0.19486E+00
rms(prec ) = 0.20462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
23.4140 2.8339 2.8339 2.5051 1.9977 1.9977 1.3739 1.3739 1.2604 1.2604
1.2722 1.2722 0.8578 0.8578 0.9298 0.7691 0.7691 0.8115 0.8115 0.6353
0.6353 0.5594 0.5594 0.4039 0.4039 0.1092 0.3795 0.3115 0.3115 0.3163
0.3043 0.2796 0.2796 0.2635 0.2492 0.2467 0.2412 0.2412 0.1979 0.1979
0.1798 0.1582 0.1691 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97436334
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404474.92565142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44909437
PAW double counting = 62632.90585967 -61012.38498659
entropy T*S EENTRO = -0.00020512
eigenvalues EBANDS = -2555.67939470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.68867788 eV
energy without entropy = -407.68847276 energy(sigma->0) = -407.68860951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.1683935E+00 (-0.5506008E-03)
number of electron 674.0000008 magnetization 1.3862020
augmentation part 200.2624299 magnetization 1.1488968
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.123029 electrons x Angstroem
Tr[quadrupol] -14417.343939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction 4.334669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16531E+00 rms(broyden)= 0.16530E+00
rms(prec ) = 0.17089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
24.2519 3.1632 2.2731 2.0450 2.0450 1.6505 1.6505 1.1241 1.1241 1.0006
1.0006 1.0094 0.7698 0.6581 0.6581 0.6975 0.6975 0.6358 0.6358 0.5185
0.1009 0.3364 0.3364 0.4207 0.3667 0.3667 0.1668 0.1691 0.1782 0.1879
0.1995 0.1967 0.3153 0.2958 0.2958 0.2674 0.2674 0.2463 0.2463 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98651849
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404466.54810471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24790867
PAW double counting = 62633.33899181 -61012.81112233
entropy T*S EENTRO = -0.00026325
eigenvalues EBANDS = -2564.04324260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85707134 eV
energy without entropy = -407.85680810 energy(sigma->0) = -407.85698359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.8208036E-01 (-0.5953467E-03)
number of electron 674.0000008 magnetization 1.2526750
augmentation part 200.2486351 magnetization 1.0367254
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113137 electrons x Angstroem
Tr[quadrupol] -14417.119653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 3.648592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14705E+00 rms(broyden)= 0.14703E+00
rms(prec ) = 0.15124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
24.2273 3.3342 2.1884 1.9403 1.9403 1.6630 1.6630 1.1120 1.1120 1.0819
0.9977 0.9977 0.7221 0.7221 0.7527 0.6990 0.6990 0.6545 0.6545 0.5111
0.4585 0.4585 0.3893 0.3893 0.1353 0.3296 0.3296 0.3110 0.1580 0.1691
0.1691 0.1796 0.2945 0.1955 0.1987 0.2725 0.2580 0.2580 0.2303 0.2467
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30050987
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404465.67346867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18209347
PAW double counting = 62638.04250429 -61017.41901244
entropy T*S EENTRO = 0.00008853
eigenvalues EBANDS = -2564.34410934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93915171 eV
energy without entropy = -407.93924024 energy(sigma->0) = -407.93918122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.7125610E-01 (-0.1630301E-03)
number of electron 674.0000008 magnetization 1.1138475
augmentation part 200.2503850 magnetization 0.9190672
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.121218 electrons x Angstroem
Tr[quadrupol] -14416.918802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 3.909211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13635E+00 rms(broyden)= 0.13635E+00
rms(prec ) = 0.14214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
24.3071 3.5202 1.7186 1.7186 2.0002 1.8722 1.8722 1.1409 1.1409 1.3455
1.0627 1.0627 0.9427 0.9427 0.7040 0.7040 0.6474 0.6474 0.6162 0.6162
0.5657 0.5336 0.4399 0.1538 0.1538 0.3594 0.3594 0.3170 0.3170 0.1689
0.1678 0.1791 0.1952 0.1985 0.2117 0.3070 0.2887 0.2749 0.2584 0.2584
0.2458 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56107325
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404461.43060413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11484982
PAW double counting = 62638.57117758 -61017.91950005
entropy T*S EENTRO = -0.00003839
eigenvalues EBANDS = -2568.87960846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01040780 eV
energy without entropy = -408.01036941 energy(sigma->0) = -408.01039500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12815
total energy-change (2. order) :-0.2303542E+00 (-0.7376225E-03)
number of electron 674.0000008 magnetization 0.9694053
augmentation part 200.2535522 magnetization 0.7760111
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.134528 electrons x Angstroem
Tr[quadrupol] -14416.282777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction 4.338439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10039E+00 rms(broyden)= 0.10039E+00
rms(prec ) = 0.10686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
24.4295 3.5877 2.0762 1.7172 1.7172 1.8271 1.8271 1.6465 1.6465 1.1749
1.1749 0.9721 0.9721 0.8907 0.7198 0.7198 0.6252 0.6252 0.6480 0.6480
0.5476 0.5476 0.4765 0.3708 0.3708 0.1496 0.1496 0.3199 0.3199 0.3179
0.1686 0.1682 0.1792 0.1958 0.1985 0.2117 0.2971 0.2815 0.2421 0.2457
0.2589 0.2589 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99020202
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404450.02266595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88133617
PAW double counting = 62649.93535533 -61029.24934329
entropy T*S EENTRO = -0.00005337
eigenvalues EBANDS = -2580.74783549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24076201 eV
energy without entropy = -408.24070863 energy(sigma->0) = -408.24074422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13562
total energy-change (2. order) :-0.2342888E+00 (-0.1072468E-02)
number of electron 674.0000008 magnetization 0.8156831
augmentation part 200.2546967 magnetization 0.6198399
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.138677 electrons x Angstroem
Tr[quadrupol] -14415.573480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 5.299775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51325E-01 rms(broyden)= 0.51313E-01
rms(prec ) = 0.52350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
24.4622 4.1467 3.0920 1.6815 1.6815 1.8536 1.8536 1.7124 1.7124 1.1596
1.1596 0.9888 0.9888 0.7580 0.7580 0.7171 0.7171 0.6397 0.6397 0.6424
0.6424 0.4934 0.4934 0.4920 0.1506 0.1506 0.3792 0.3554 0.3248 0.3248
0.3151 0.1690 0.1676 0.1790 0.1952 0.1983 0.2076 0.2940 0.2754 0.2596
0.2596 0.2410 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95150531
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404437.65463516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64169748
PAW double counting = 62667.73113638 -61047.02659304
entropy T*S EENTRO = 0.00004295
eigenvalues EBANDS = -2594.09044731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47505081 eV
energy without entropy = -408.47509376 energy(sigma->0) = -408.47506512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12804
total energy-change (2. order) :-0.1070938E+00 (-0.6902540E-03)
number of electron 674.0000008 magnetization 0.6591128
augmentation part 200.2558703 magnetization 0.4697231
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.144325 electrons x Angstroem
Tr[quadrupol] -14414.977398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 5.515612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34832E-01 rms(broyden)= 0.34817E-01
rms(prec ) = 0.36704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
19.7830 5.6089 3.0043 1.9223 1.9223 1.6204 1.6204 1.1625 1.1625 1.2021
1.2021 0.7062 0.7062 0.7308 0.7308 0.7284 0.7284 0.6270 0.4687 0.4687
0.5034 0.4097 0.1815 0.1815 0.3648 0.3648 0.1675 0.1696 0.1756 0.1854
0.2048 0.3075 0.2918 0.2918 0.2210 0.2737 0.2395 0.2395 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16729512
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404428.04419422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53925815
PAW double counting = 62678.38454321 -61057.65945434
entropy T*S EENTRO = -0.00013878
eigenvalues EBANDS = -2603.94169629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58214457 eV
energy without entropy = -408.58200579 energy(sigma->0) = -408.58209831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.1118121E+00 (-0.3493829E-03)
number of electron 674.0000008 magnetization 0.4344388
augmentation part 200.2615422 magnetization 0.2624268
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.153725 electrons x Angstroem
Tr[quadrupol] -14414.517660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000691 eV
added-field ion interaction 5.416188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42156E-01 rms(broyden)= 0.42152E-01
rms(prec ) = 0.43928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
19.8182 6.4906 3.0038 2.1154 2.1154 1.5348 1.5348 1.2321 1.2321 1.2442
1.2442 0.7483 0.7483 0.7623 0.7623 0.7309 0.7309 0.4909 0.4909 0.5499
0.5499 0.4790 0.4133 0.1802 0.1802 0.3695 0.3369 0.1675 0.1695 0.1756
0.1855 0.2046 0.3042 0.2917 0.2917 0.2205 0.2735 0.2495 0.2435 0.2435
0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.06778881
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404420.16870053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42443472
PAW double counting = 62682.62047676 -61061.89253199
entropy T*S EENTRO = -0.00039246
eigenvalues EBANDS = -2611.71727451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69395663 eV
energy without entropy = -408.69356418 energy(sigma->0) = -408.69382581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.5480395E-01 (-0.9674332E-04)
number of electron 674.0000008 magnetization 0.1925575
augmentation part 200.2642218 magnetization 0.0646678
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.154245 electrons x Angstroem
Tr[quadrupol] -14414.317488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000696 eV
added-field ion interaction 5.434499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44828E-01 rms(broyden)= 0.44827E-01
rms(prec ) = 0.47402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
19.7437 7.2835 3.0226 2.1877 2.1877 1.5091 1.5091 1.2583 1.2583 1.3609
1.3609 0.8722 0.8722 0.7217 0.7217 0.7315 0.7315 0.5240 0.5240 0.5300
0.5300 0.5160 0.4073 0.4073 0.1841 0.1841 0.3673 0.1677 0.1697 0.1755
0.1854 0.2058 0.3105 0.3088 0.2886 0.2886 0.2205 0.2734 0.2537 0.2443
0.2443 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08609513
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404416.26231161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36245898
PAW double counting = 62681.50403033 -61060.76912478
entropy T*S EENTRO = -0.00053017
eigenvalues EBANDS = -2615.64162104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74876059 eV
energy without entropy = -408.74823042 energy(sigma->0) = -408.74858386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.2177200E-01 (-0.8013705E-04)
number of electron 674.0000008 magnetization 0.1560699
augmentation part 200.2663682 magnetization 0.0777035
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.153410 electrons x Angstroem
Tr[quadrupol] -14414.093016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction 4.947367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49097E-01 rms(broyden)= 0.49096E-01
rms(prec ) = 0.52604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
19.7695 7.8046 2.8472 2.1890 2.1890 2.0346 1.5052 1.5052 1.2557 1.2557
1.1643 0.9677 0.9677 0.7533 0.7533 0.7193 0.7193 0.6971 0.5168 0.5168
0.5094 0.4817 0.4434 0.4434 0.1809 0.1809 0.3685 0.3516 0.1675 0.1695
0.1760 0.1863 0.2049 0.3071 0.3071 0.2890 0.2890 0.2203 0.2735 0.2511
0.2436 0.2436 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59897064
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404412.63729817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33307481
PAW double counting = 62680.36366694 -61059.62156917
entropy T*S EENTRO = -0.00067789
eigenvalues EBANDS = -2618.77894233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77053259 eV
energy without entropy = -408.76985470 energy(sigma->0) = -408.77030663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.3979554E-02 (-0.2017267E-04)
number of electron 674.0000008 magnetization 0.1495326
augmentation part 200.2653690 magnetization 0.0827075
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.152314 electrons x Angstroem
Tr[quadrupol] -14414.041053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction 4.912020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48350E-01 rms(broyden)= 0.48350E-01
rms(prec ) = 0.52121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
19.7890 8.3294 2.8701 2.5638 2.1934 2.1934 1.5194 1.5194 1.2475 1.2475
1.0706 1.0706 0.9366 0.7714 0.7714 0.8172 0.7230 0.7230 0.5264 0.5264
0.5290 0.4619 0.4619 0.4545 0.4545 0.1817 0.1817 0.3709 0.3440 0.1675
0.1695 0.1760 0.1862 0.2061 0.3071 0.2187 0.2952 0.2889 0.2806 0.2723
0.2499 0.2440 0.2440 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56363421
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404412.11696029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32926783
PAW double counting = 62680.55691801 -61059.81404702
entropy T*S EENTRO = -0.00066198
eigenvalues EBANDS = -2619.26490547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77451214 eV
energy without entropy = -408.77385016 energy(sigma->0) = -408.77429148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) :-0.3772133E-02 (-0.1742998E-04)
number of electron 674.0000008 magnetization 0.0721846
augmentation part 200.2638237 magnetization 0.0123412
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.150745 electrons x Angstroem
Tr[quadrupol] -14414.021556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction 4.861420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45644E-01 rms(broyden)= 0.45644E-01
rms(prec ) = 0.49724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
8.6177 6.2314 2.6575 2.6575 1.6625 1.6625 1.6365 1.0432 1.0432 1.0021
1.0021 0.9991 0.8023 0.8023 0.7071 0.5570 0.5570 0.5996 0.5996 0.5614
0.5614 0.1734 0.1734 0.3766 0.3623 0.1682 0.1684 0.1768 0.1859 0.3182
0.3132 0.2255 0.2899 0.2793 0.2793 0.2634 0.2563 0.2431 0.2431 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51304741
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404412.38718680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32828484
PAW double counting = 62680.70846305 -61059.96607409
entropy T*S EENTRO = -0.00064927
eigenvalues EBANDS = -2618.94641198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77828427 eV
energy without entropy = -408.77763501 energy(sigma->0) = -408.77806785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.2004305E-02 (-0.1922142E-04)
number of electron 674.0000008 magnetization 0.0120865
augmentation part 200.2640074 magnetization -0.0271932
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.149260 electrons x Angstroem
Tr[quadrupol] -14413.996051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 4.813546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41475E-01 rms(broyden)= 0.41475E-01
rms(prec ) = 0.45097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
8.7352 6.3309 2.8400 2.8400 1.6881 1.6881 1.4822 1.4822 1.0324 1.0324
1.0167 1.0167 0.7962 0.7962 0.7066 0.5561 0.5561 0.6015 0.6015 0.5719
0.5719 0.4722 0.3661 0.3550 0.1653 0.1653 0.1686 0.1686 0.1775 0.1958
0.3130 0.3025 0.2923 0.2798 0.2798 0.2373 0.2373 0.2565 0.2530 0.2369
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46518677
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404412.34978396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32803635
PAW double counting = 62679.77040178 -61059.02869665
entropy T*S EENTRO = -0.00073283
eigenvalues EBANDS = -2618.93694262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78028858 eV
energy without entropy = -408.77955575 energy(sigma->0) = -408.78004430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.2304653E-02 (-0.2106057E-04)
number of electron 674.0000008 magnetization -0.0205808
augmentation part 200.2631846 magnetization -0.0386326
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.143978 electrons x Angstroem
Tr[quadrupol] -14414.255686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 8.938971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34079E-01 rms(broyden)= 0.34079E-01
rms(prec ) = 0.38120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
8.5746 6.3197 3.1975 3.1975 1.8151 1.5503 1.5503 1.6345 1.0314 1.0314
1.0215 1.0215 0.8179 0.8179 0.5627 0.5627 0.6901 0.6901 0.5911 0.5911
0.5742 0.5158 0.1166 0.3704 0.3662 0.1654 0.1702 0.1715 0.1797 0.3308
0.3068 0.3068 0.2388 0.2388 0.2804 0.2804 0.2765 0.2236 0.2531 0.2410
0.2410 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59065692
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404413.32493036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32658419
PAW double counting = 62677.39767327 -61056.65836819
entropy T*S EENTRO = -0.00071789
eigenvalues EBANDS = -2622.08573374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78259323 eV
energy without entropy = -408.78187534 energy(sigma->0) = -408.78235394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.2478816E-02 (-0.2442353E-04)
number of electron 674.0000008 magnetization -0.0378324
augmentation part 200.2632440 magnetization -0.0423223
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.141845 electrons x Angstroem
Tr[quadrupol] -14414.424944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction 10.922639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24308E-01 rms(broyden)= 0.24308E-01
rms(prec ) = 0.26709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
8.4028 6.5013 3.4219 3.4219 1.9042 1.7665 1.5322 1.5322 1.0374 1.0374
1.0201 1.0201 0.8255 0.8255 0.6261 0.6261 0.7440 0.7440 0.6687 0.5906
0.5906 0.5827 0.4499 0.1376 0.1376 0.3707 0.3652 0.1670 0.1693 0.1785
0.1935 0.3226 0.3079 0.3022 0.2786 0.2786 0.2763 0.2253 0.2561 0.2389
0.2436 0.2436 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57434247
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404414.47864475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32426249
PAW double counting = 62674.57590537 -61053.83946669
entropy T*S EENTRO = -0.00073785
eigenvalues EBANDS = -2622.91297566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78507205 eV
energy without entropy = -408.78433420 energy(sigma->0) = -408.78482610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.3599407E-02 (-0.1862378E-04)
number of electron 674.0000008 magnetization -0.0748645
augmentation part 200.2631654 magnetization -0.0699727
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.141704 electrons x Angstroem
Tr[quadrupol] -14414.512412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000587 eV
added-field ion interaction 11.757324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15726E-01 rms(broyden)= 0.15725E-01
rms(prec ) = 0.16329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
8.5768 6.4904 3.4672 3.4672 1.9148 1.5966 1.5966 1.5855 1.5855 1.0443
1.0443 1.0531 0.9324 0.9324 0.7530 0.7530 0.6584 0.6584 0.6306 0.6306
0.5811 0.5811 0.4488 0.1326 0.1326 0.3704 0.3666 0.3499 0.1671 0.1689
0.1784 0.1942 0.3190 0.3079 0.2212 0.2251 0.2902 0.2902 0.2767 0.2674
0.2546 0.2448 0.2448 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40902882
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.32649368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32139921
PAW double counting = 62672.64891235 -61051.91549562
entropy T*S EENTRO = -0.00073104
eigenvalues EBANDS = -2622.89753406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78867146 eV
energy without entropy = -408.78794042 energy(sigma->0) = -408.78842778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4144985E-02 (-0.1609969E-04)
number of electron 674.0000008 magnetization -0.0465775
augmentation part 200.2642784 magnetization -0.0320169
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.142265 electrons x Angstroem
Tr[quadrupol] -14414.538169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction 12.228392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10993E-01 rms(broyden)= 0.10992E-01
rms(prec ) = 0.11201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
8.2962 5.8138 4.1836 2.0944 2.0944 1.7089 1.7089 1.7594 1.7594 0.9675
0.9675 1.1039 0.7772 0.7772 0.8140 0.5163 0.5163 0.6286 0.5780 0.5780
0.5652 0.1412 0.1412 0.4032 0.3939 0.3627 0.3460 0.1788 0.1691 0.1668
0.3213 0.2947 0.2908 0.2769 0.2249 0.2574 0.2486 0.2486 0.2381 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88009210
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.29109326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31420765
PAW double counting = 62670.47413675 -61049.74483245
entropy T*S EENTRO = -0.00072357
eigenvalues EBANDS = -2623.39684624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79281644 eV
energy without entropy = -408.79209287 energy(sigma->0) = -408.79257525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8811
total energy-change (2. order) :-0.2975484E-02 (-0.5528172E-05)
number of electron 674.0000008 magnetization -0.0438639
augmentation part 200.2636850 magnetization -0.0342933
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.142406 electrons x Angstroem
Tr[quadrupol] -14414.508212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction 11.815611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82284E-02 rms(broyden)= 0.82267E-02
rms(prec ) = 0.86240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
8.6844 5.4700 4.7361 2.5327 2.5327 1.6582 1.6582 1.6919 1.4840 0.9713
0.9713 1.1283 0.7712 0.7712 0.7539 0.7085 0.6412 0.6412 0.4995 0.4995
0.5815 0.4607 0.3917 0.3917 0.1382 0.1382 0.3615 0.1658 0.1692 0.1796
0.3244 0.2007 0.3061 0.2950 0.2846 0.2789 0.2544 0.2483 0.2483 0.2380
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46731056
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.36527760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31098909
PAW double counting = 62670.22678998 -61049.49965270
entropy T*S EENTRO = -0.00071710
eigenvalues EBANDS = -2622.90747673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79579192 eV
energy without entropy = -408.79507482 energy(sigma->0) = -408.79555289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8724
total energy-change (2. order) :-0.2423616E-02 (-0.6850340E-05)
number of electron 674.0000008 magnetization -0.0319528
augmentation part 200.2635320 magnetization -0.0225212
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.142886 electrons x Angstroem
Tr[quadrupol] -14414.497804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction 11.855406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62067E-02 rms(broyden)= 0.62042E-02
rms(prec ) = 0.67239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
9.5734 5.2937 5.2937 2.7465 2.7465 1.6860 1.6860 1.6964 0.9673 0.9673
1.2030 1.2030 0.9910 0.7748 0.7748 0.8458 0.5309 0.5309 0.6512 0.6512
0.5822 0.5308 0.1260 0.1260 0.3954 0.3908 0.3908 0.1666 0.1692 0.1784
0.3424 0.2045 0.3225 0.3013 0.2934 0.2799 0.2799 0.2562 0.2495 0.2495
0.2380 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.50710075
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.28561720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30749770
PAW double counting = 62669.69629201 -61048.96971100
entropy T*S EENTRO = -0.00072792
eigenvalues EBANDS = -2623.02529245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79821554 eV
energy without entropy = -408.79748762 energy(sigma->0) = -408.79797290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8697
total energy-change (2. order) :-0.2320094E-02 (-0.6629531E-05)
number of electron 674.0000008 magnetization -0.0170181
augmentation part 200.2632611 magnetization -0.0095129
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.146728 electrons x Angstroem
Tr[quadrupol] -14414.156323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction 5.607456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43384E-02 rms(broyden)= 0.43355E-02
rms(prec ) = 0.45801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
9.7209 5.4172 5.4172 2.7807 2.7807 1.7600 1.7600 1.7207 1.3076 1.3076
0.9742 0.9742 1.0379 0.7890 0.7890 0.8335 0.5309 0.5309 0.6226 0.6226
0.6238 0.5587 0.4768 0.1180 0.1180 0.3915 0.3915 0.3524 0.1689 0.1667
0.1779 0.1991 0.3354 0.3111 0.3000 0.2861 0.2861 0.2804 0.2599 0.2485
0.2485 0.2370 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25911857
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.22641627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30469710
PAW double counting = 62669.44085077 -61048.71375915
entropy T*S EENTRO = -0.00072629
eigenvalues EBANDS = -2616.83654294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80053563 eV
energy without entropy = -408.79980935 energy(sigma->0) = -408.80029354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7438
total energy-change (2. order) :-0.1232142E-02 (-0.2484083E-05)
number of electron 674.0000008 magnetization -0.0121509
augmentation part 200.2629328 magnetization -0.0076984
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.146544 electrons x Angstroem
Tr[quadrupol] -14414.008055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction 2.539772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26335E-02 rms(broyden)= 0.26323E-02
rms(prec ) = 0.27049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
9.9465 5.3943 5.3943 3.6250 2.2642 1.8765 1.7228 1.7228 1.4793 1.4793
0.9715 0.9715 0.9814 0.7859 0.7859 0.7918 0.7236 0.5413 0.5413 0.6330
0.6330 0.6023 0.4752 0.1028 0.4344 0.1371 0.3956 0.3797 0.1668 0.1689
0.1779 0.3393 0.3249 0.2278 0.2278 0.2993 0.2849 0.2849 0.2823 0.2823
0.2598 0.2480 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19143641
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.43487309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30351830
PAW double counting = 62669.18272590 -61048.45572936
entropy T*S EENTRO = -0.00073429
eigenvalues EBANDS = -2613.56035422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80176778 eV
energy without entropy = -408.80103348 energy(sigma->0) = -408.80152301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7308
total energy-change (2. order) :-0.1057442E-02 (-0.2021808E-05)
number of electron 674.0000008 magnetization -0.0060996
augmentation part 200.2627721 magnetization -0.0034352
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.145264 electrons x Angstroem
Tr[quadrupol] -14413.939342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction 1.217345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35218E-02 rms(broyden)= 0.35214E-02
rms(prec ) = 0.43873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
8.8011 5.6936 3.0445 2.4098 1.6308 1.6308 1.2979 1.2979 0.9033 0.9033
0.9949 0.9949 0.8543 0.7667 0.7308 0.7308 0.6156 0.6156 0.6015 0.6015
0.5204 0.0777 0.4086 0.4086 0.3758 0.1666 0.1693 0.1807 0.1790 0.1919
0.3355 0.3160 0.3028 0.2972 0.2792 0.2742 0.2425 0.2450 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86901994
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.41917993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30242822
PAW double counting = 62669.32690160 -61048.60012849
entropy T*S EENTRO = -0.00072785
eigenvalues EBANDS = -2612.25338129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80282522 eV
energy without entropy = -408.80209737 energy(sigma->0) = -408.80258260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6743
total energy-change (2. order) :-0.4582584E-03 (-0.1589918E-05)
number of electron 674.0000008 magnetization -0.0015062
augmentation part 200.2625748 magnetization 0.0012246
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.144312 electrons x Angstroem
Tr[quadrupol] -14413.941229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 0.778791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14891E-02 rms(broyden)= 0.14884E-02
rms(prec ) = 0.21602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
9.2223 5.6397 3.4840 2.3985 1.6243 1.6243 1.2767 1.2767 0.8740 0.8740
1.0779 1.0513 0.8911 0.8911 0.7464 0.7464 0.6141 0.6141 0.7029 0.5686
0.5686 0.0783 0.4119 0.4119 0.3990 0.1666 0.1694 0.1802 0.1817 0.1756
0.3344 0.3142 0.3142 0.3057 0.2976 0.2813 0.2740 0.2485 0.2485 0.2420
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43047423
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.89578536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30261870
PAW double counting = 62668.76934017 -61048.04375827
entropy T*S EENTRO = -0.00072434
eigenvalues EBANDS = -2611.33769118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80328348 eV
energy without entropy = -408.80255913 energy(sigma->0) = -408.80304203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6343
total energy-change (2. order) :-0.4389788E-03 (-0.5717562E-06)
number of electron 674.0000008 magnetization -0.0017661
augmentation part 200.2626676 magnetization -0.0003351
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.144275 electrons x Angstroem
Tr[quadrupol] -14413.918413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 0.348126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78718E-03 rms(broyden)= 0.78581E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
9.5351 5.5501 3.7496 2.3886 1.5978 1.5978 1.5371 1.3319 1.3319 0.8511
0.8511 1.0247 1.0008 0.7763 0.7763 0.8049 0.6072 0.6072 0.7057 0.5853
0.5853 0.0674 0.5140 0.4084 0.4084 0.3907 0.1819 0.1801 0.1666 0.1693
0.1718 0.3376 0.3162 0.3029 0.2989 0.2693 0.2809 0.2791 0.2420 0.2444
0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99980961
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.87248686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30217581
PAW double counting = 62668.83528196 -61048.11023370
entropy T*S EENTRO = -0.00072868
eigenvalues EBANDS = -2610.92978317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80372245 eV
energy without entropy = -408.80299377 energy(sigma->0) = -408.80347956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5693
total energy-change (2. order) :-0.4423869E-03 (-0.4517749E-06)
number of electron 674.0000008 magnetization 0.0003280
augmentation part 200.2629223 magnetization 0.0016018
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.144176 electrons x Angstroem
Tr[quadrupol] -14413.920242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction 0.347887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47641E-03 rms(broyden)= 0.47452E-03
rms(prec ) = 0.55911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
9.5584 5.6322 3.9780 2.3276 1.7313 1.7313 1.6860 1.3389 1.3389 0.8818
0.8818 0.9807 0.9807 0.8091 0.8091 0.7530 0.6982 0.6982 0.5976 0.5976
0.5911 0.5540 0.0604 0.4519 0.3974 0.3974 0.1667 0.1694 0.1718 0.1791
0.1824 0.3398 0.2411 0.2448 0.2448 0.2495 0.3126 0.3053 0.2693 0.2751
0.2807 0.2900 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99957108
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.86736219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30166269
PAW double counting = 62668.89934579 -61048.17498475
entropy T*S EENTRO = -0.00072810
eigenvalues EBANDS = -2610.93391194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80416484 eV
energy without entropy = -408.80343674 energy(sigma->0) = -408.80392214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5057
total energy-change (2. order) :-0.2356350E-03 (-0.3518966E-06)
number of electron 674.0000008 magnetization 0.0009313
augmentation part 200.2629823 magnetization 0.0014827
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.143644 electrons x Angstroem
Tr[quadrupol] -14413.922835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction 0.346603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25179E-03 rms(broyden)= 0.24904E-03
rms(prec ) = 0.26719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
9.5936 5.5839 4.3028 2.1644 1.8687 1.8687 1.7995 1.3219 1.3219 0.8916
0.8916 0.9909 0.9909 1.0099 0.7567 0.7567 0.6188 0.6188 0.7536 0.6890
0.6000 0.6000 0.0666 0.4637 0.3981 0.3981 0.3952 0.1666 0.1691 0.1719
0.1808 0.1784 0.3382 0.3112 0.3112 0.3046 0.2946 0.2819 0.2702 0.2636
0.2421 0.2444 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99829197
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.90273001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30144288
PAW double counting = 62668.94639946 -61048.22242035
entropy T*S EENTRO = -0.00072725
eigenvalues EBANDS = -2610.89689975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80440048 eV
energy without entropy = -408.80367323 energy(sigma->0) = -408.80415806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.8542951E-04 (-0.2072060E-06)
number of electron 674.0000008 magnetization 0.0014024
augmentation part 200.2629956 magnetization 0.0015612
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.143231 electrons x Angstroem
Tr[quadrupol] -14413.945522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 0.772955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25101E-03 rms(broyden)= 0.24805E-03
rms(prec ) = 0.32817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
8.1876 4.0338 4.0338 1.8226 1.8226 1.7340 1.4453 1.4453 1.3249 0.9905
0.9905 0.8957 0.8957 0.7761 0.7761 0.7818 0.6190 0.5986 0.5986 0.0595
0.5352 0.4554 0.4370 0.1665 0.1697 0.1714 0.1797 0.3927 0.3769 0.3465
0.3237 0.3026 0.3026 0.2806 0.2806 0.2677 0.2554 0.2407 0.2462 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42464702
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.91002248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30126654
PAW double counting = 62668.95463804 -61048.23067537
entropy T*S EENTRO = -0.00072605
eigenvalues EBANDS = -2611.31585618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80448591 eV
energy without entropy = -408.80375985 energy(sigma->0) = -408.80424389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.3984097E-04 (-0.5628994E-07)
number of electron 674.0000008 magnetization 0.0011333
augmentation part 200.2629818 magnetization 0.0011652
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.143090 electrons x Angstroem
Tr[quadrupol] -14413.945562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction 0.772197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20737E-03 rms(broyden)= 0.20402E-03
rms(prec ) = 0.28053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
8.1853 4.1343 4.1343 1.9030 1.9030 1.8663 1.5440 1.3419 1.3419 0.9925
0.9925 0.8887 0.8887 0.8033 0.8033 0.7815 0.6381 0.6381 0.5696 0.5696
0.4995 0.4995 0.0588 0.4157 0.3857 0.1665 0.1695 0.1715 0.1798 0.3469
0.3232 0.3142 0.2395 0.2459 0.2459 0.2525 0.2683 0.2943 0.2943 0.2821
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42389065
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.90887453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30125545
PAW double counting = 62668.98149894 -61048.25738872
entropy T*S EENTRO = -0.00072754
eigenvalues EBANDS = -2611.31642257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80452575 eV
energy without entropy = -408.80379821 energy(sigma->0) = -408.80428323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.3202618E-04 (-0.3512566E-07)
number of electron 674.0000008 magnetization 0.0005175
augmentation part 200.2629854 magnetization 0.0005570
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.142926 electrons x Angstroem
Tr[quadrupol] -14413.968148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 1.197753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14545E-03 rms(broyden)= 0.14071E-03
rms(prec ) = 0.18044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
8.1902 4.1956 4.1956 1.9549 1.9549 1.8252 1.5544 1.4199 1.4199 1.0469
1.0469 0.8437 0.8437 0.8836 0.8309 0.7818 0.0583 0.6406 0.6406 0.6259
0.6259 0.5627 0.5627 0.4093 0.4093 0.1666 0.1691 0.1715 0.1793 0.3631
0.3274 0.3274 0.3043 0.3043 0.2755 0.2755 0.2687 0.2813 0.2389 0.2522
0.2472 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84944779
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.91898975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30125669
PAW double counting = 62668.98635385 -61048.26214347
entropy T*S EENTRO = -0.00072642
eigenvalues EBANDS = -2611.73199904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80455777 eV
energy without entropy = -408.80383135 energy(sigma->0) = -408.80431563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.3177507E-04 (-0.1534752E-07)
number of electron 674.0000008 magnetization 0.0001559
augmentation part 200.2629835 magnetization 0.0002848
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.142773 electrons x Angstroem
Tr[quadrupol] -14413.990072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction 1.622448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15879E-03 rms(broyden)= 0.15448E-03
rms(prec ) = 0.20425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
8.1983 4.2624 4.2624 2.1381 2.1381 1.6394 1.5561 1.4461 1.4461 1.2640
1.0023 0.8722 0.8722 0.8898 0.7142 0.7142 0.7815 0.7474 0.0587 0.6426
0.6177 0.5702 0.5702 0.4152 0.4152 0.1666 0.1691 0.1716 0.1797 0.1947
0.3605 0.3333 0.3333 0.3247 0.3071 0.3038 0.2799 0.2799 0.2682 0.2435
0.2455 0.2495 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27414382
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.91897560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30121815
PAW double counting = 62668.98621731 -61048.26191381
entropy T*S EENTRO = -0.00072699
eigenvalues EBANDS = -2612.15679501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80458955 eV
energy without entropy = -408.80386256 energy(sigma->0) = -408.80434722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2285
total energy-change (2. order) :-0.2103304E-04 (-0.7305948E-08)
number of electron 674.0000008 magnetization 0.0003513
augmentation part 200.2629814 magnetization 0.0005261
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.142651 electrons x Angstroem
Tr[quadrupol] -14413.990544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction 1.621059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13052E-03 rms(broyden)= 0.12524E-03
rms(prec ) = 0.16951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
8.1973 4.5138 4.0420 2.6448 2.1271 1.6026 1.3947 1.3947 1.4625 1.4625
0.9784 0.9784 0.9092 0.8015 0.8015 0.8164 0.8164 0.6899 0.6001 0.6001
0.6148 0.6148 0.0579 0.4780 0.3989 0.3890 0.3890 0.1665 0.1702 0.1711
0.1808 0.1775 0.3436 0.3248 0.3075 0.3037 0.2792 0.2792 0.2342 0.2644
0.2627 0.2536 0.2431 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27275620
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.92232849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30120724
PAW double counting = 62668.98538538 -61048.26101834
entropy T*S EENTRO = -0.00072679
eigenvalues EBANDS = -2612.15212835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80461058 eV
energy without entropy = -408.80388379 energy(sigma->0) = -408.80436832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.1222263E-04 (-0.8879005E-08)
number of electron 674.0000008 magnetization 0.0004044
augmentation part 200.2629704 magnetization 0.0005012
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.142511 electrons x Angstroem
Tr[quadrupol] -14413.991287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction 1.619475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94626E-04 rms(broyden)= 0.87195E-04
rms(prec ) = 0.11870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
7.1474 3.9071 3.1633 2.7424 2.1355 1.6655 1.6655 1.2347 1.2347 1.1103
1.1103 1.0066 0.8135 0.7727 0.7727 0.7633 0.6788 0.6788 0.6691 0.5914
0.0542 0.4953 0.4169 0.3818 0.1664 0.1718 0.1731 0.1855 0.2159 0.3449
0.2438 0.2549 0.2549 0.2505 0.2561 0.2865 0.2865 0.3013 0.3250 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27117370
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.93348933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30124053
PAW double counting = 62668.99019817 -61048.26578882
entropy T*S EENTRO = -0.00072626
eigenvalues EBANDS = -2612.13947337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80462280 eV
energy without entropy = -408.80389654 energy(sigma->0) = -408.80438072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2030
total energy-change (2. order) :-0.9389900E-05 (-0.1589485E-08)
number of electron 674.0000008 magnetization 0.0004044
augmentation part 200.2629704 magnetization 0.0005012
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.142398 electrons x Angstroem
Tr[quadrupol] -14413.991841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction 1.618193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26989281
Ewald energy TEWEN = 354585.02160926
-Hartree energ DENC = -404415.94138370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30126494
PAW double counting = 62668.99154293 -61048.26714494
entropy T*S EENTRO = -0.00072636
eigenvalues EBANDS = -2612.13032047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80463219 eV
energy without entropy = -408.80390584 energy(sigma->0) = -408.80439008
--------------------------------------------------------------------------------------------------------
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 -74.0087 2 -74.0012 3 -74.0094 4 -74.0000 5 -74.0010
6 -73.9943 7 -74.0023 8 -74.0019 9 -74.0008 10 -74.0053
11 -74.0093 12 -74.0038 13 -74.0019 14 -74.0052 15 -74.0040
16 -74.0014 17 -74.5162 18 -74.5092 19 -74.5088 20 -74.4915
21 -74.5071 22 -74.4971 23 -74.5047 24 -74.5135 25 -74.5019
26 -74.5002 27 -74.4917 28 -74.4950 29 -74.5231 30 -74.5187
31 -74.4996 32 -74.5173 33 -74.4774 34 -74.4468 35 -74.5105
36 -74.4859 37 -74.4820 38 -74.4855 39 -74.4874 40 -74.4875
41 -74.4800 42 -74.4704 43 -74.4713 44 -74.4825 45 -74.4733
46 -74.4863 47 -74.5105 48 -74.4819 49 -73.9745 50 -73.9549
51 -73.9884 52 -73.9919 53 -73.9621 54 -73.9627 55 -73.9459
56 -73.9809 57 -73.9627 58 -73.9546 59 -73.9581 60 -73.9973
61 -73.9784 62 -73.9409 63 -73.9686 64 -73.9792 65 -37.7958
66 -42.6423 67 -40.1964 68 -40.4734 69 -76.7795 70 -76.6460
71 -76.5178 72 -75.8511 73 -94.9632
E-fermi : -0.3162 XC(G=0): -5.1261 alpha+bet : -5.3814
Fermi energy: -0.3161547464
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6580 1.00000
2 -21.5527 1.00000
3 -21.2969 1.00000
4 -20.0148 1.00000
5 -12.3246 1.00000
6 -9.9381 1.00000
7 -9.3299 1.00000
8 -8.7313 1.00000
9 -8.5828 1.00000
10 -8.1048 1.00000
11 -8.1024 1.00000
12 -8.1015 1.00000
13 -8.0942 1.00000
14 -8.0931 1.00000
15 -8.0883 1.00000
16 -7.8123 1.00000
17 -7.4632 1.00000
18 -7.4112 1.00000
19 -7.1705 1.00000
20 -7.1665 1.00000
21 -7.1661 1.00000
22 -7.0488 1.00000
23 -7.0236 1.00000
24 -7.0228 1.00000
25 -7.0191 1.00000
26 -7.0156 1.00000
27 -7.0143 1.00000
28 -7.0132 1.00000
29 -7.0118 1.00000
30 -7.0099 1.00000
31 -6.7769 1.00000
32 -6.5658 1.00000
33 -6.5626 1.00000
34 -6.5614 1.00000
35 -6.4166 1.00000
36 -6.2701 1.00000
37 -6.2679 1.00000
38 -6.2629 1.00000
39 -6.2595 1.00000
40 -6.2544 1.00000
41 -6.2538 1.00000
42 -6.2515 1.00000
43 -6.2507 1.00000
44 -6.2504 1.00000
45 -6.2497 1.00000
46 -6.2489 1.00000
47 -6.2469 1.00000
48 -6.2453 1.00000
49 -6.2445 1.00000
50 -6.2315 1.00000
51 -6.1592 1.00000
52 -6.1545 1.00000
53 -6.1431 1.00000
54 -6.1093 1.00000
55 -6.1036 1.00000
56 -6.0992 1.00000
57 -6.0980 1.00000
58 -6.0961 1.00000
59 -6.0923 1.00000
60 -5.9475 1.00000
61 -5.8957 1.00000
62 -5.8935 1.00000
63 -5.8915 1.00000
64 -5.8892 1.00000
65 -5.8850 1.00000
66 -5.7772 1.00000
67 -5.7737 1.00000
68 -5.7728 1.00000
69 -5.7717 1.00000
70 -5.7671 1.00000
71 -5.7657 1.00000
72 -5.5984 1.00000
73 -5.4289 1.00000
74 -5.4257 1.00000
75 -5.4243 1.00000
76 -5.4212 1.00000
77 -5.4203 1.00000
78 -5.4147 1.00000
79 -5.3431 1.00000
80 -5.3378 1.00000
81 -5.3245 1.00000
82 -5.2732 1.00000
83 -5.2719 1.00000
84 -5.2711 1.00000
85 -5.2706 1.00000
86 -5.2690 1.00000
87 -5.2467 1.00000
88 -5.2316 1.00000
89 -5.2299 1.00000
90 -5.2243 1.00000
91 -5.2224 1.00000
92 -5.2210 1.00000
93 -5.2109 1.00000
94 -4.8385 1.00000
95 -4.8328 1.00000
96 -4.8263 1.00000
97 -4.8199 1.00000
98 -4.8185 1.00000
99 -4.8146 1.00000
100 -4.7645 1.00000
101 -4.7643 1.00000
102 -4.7570 1.00000
103 -4.7564 1.00000
104 -4.7556 1.00000
105 -4.7548 1.00000
106 -4.7537 1.00000
107 -4.7527 1.00000
108 -4.7518 1.00000
109 -4.7489 1.00000
110 -4.7453 1.00000
111 -4.7385 1.00000
112 -4.6219 1.00000
113 -4.6130 1.00000
114 -4.6111 1.00000
115 -4.6092 1.00000
116 -4.6075 1.00000
117 -4.6049 1.00000
118 -4.3964 1.00000
119 -4.3367 1.00000
120 -4.3290 1.00000
121 -4.3252 1.00000
122 -4.3213 1.00000
123 -4.3191 1.00000
124 -4.3124 1.00000
125 -4.3115 1.00000
126 -4.3104 1.00000
127 -4.2333 1.00000
128 -4.2295 1.00000
129 -4.2237 1.00000
130 -4.2105 1.00000
131 -4.1843 1.00000
132 -4.1713 1.00000
133 -4.1696 1.00000
134 -4.1584 1.00000
135 -4.1568 1.00000
136 -4.1544 1.00000
137 -4.1490 1.00000
138 -4.0861 1.00000
139 -4.0143 1.00000
140 -4.0086 1.00000
141 -4.0044 1.00000
142 -4.0039 1.00000
143 -3.9990 1.00000
144 -3.9974 1.00000
145 -3.9968 1.00000
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147 -3.9304 1.00000
148 -3.8837 1.00000
149 -3.8819 1.00000
150 -3.7938 1.00000
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160 -3.5312 1.00000
161 -3.5281 1.00000
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165 -3.5119 1.00000
166 -3.4415 1.00000
167 -3.4387 1.00000
168 -3.4367 1.00000
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170 -3.4200 1.00000
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175 -3.3454 1.00000
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186 -3.3223 1.00000
187 -3.3203 1.00000
188 -3.3177 1.00000
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190 -3.3128 1.00000
191 -3.3118 1.00000
192 -3.3096 1.00000
193 -3.2743 1.00000
194 -3.2006 1.00000
195 -3.1979 1.00000
196 -3.1908 1.00000
197 -3.1850 1.00000
198 -3.1839 1.00000
199 -3.1746 1.00000
200 -3.1507 1.00000
201 -3.1309 1.00000
202 -3.1273 1.00000
203 -3.1229 1.00000
204 -3.1145 1.00000
205 -3.1104 1.00000
206 -3.0624 1.00000
207 -3.0406 1.00000
208 -3.0394 1.00000
209 -3.0319 1.00000
210 -3.0300 1.00000
211 -3.0101 1.00000
212 -3.0029 1.00000
213 -2.9986 1.00000
214 -2.9860 1.00000
215 -2.8189 1.00000
216 -2.6930 1.00000
217 -2.6327 1.00000
218 -2.6310 1.00000
219 -2.6288 1.00000
220 -2.6275 1.00000
221 -2.6252 1.00000
222 -2.6238 1.00000
223 -2.5569 1.00000
224 -2.5546 1.00000
225 -2.5540 1.00000
226 -2.5500 1.00000
227 -2.5494 1.00000
228 -2.5418 1.00000
229 -2.5221 1.00000
230 -2.5197 1.00000
231 -2.5178 1.00000
232 -2.4394 1.00000
233 -2.4236 1.00000
234 -2.3961 1.00000
235 -2.3625 1.00000
236 -2.3597 1.00000
237 -2.3572 1.00000
238 -2.3558 1.00000
239 -2.3536 1.00000
240 -2.3522 1.00000
241 -2.2726 1.00000
242 -2.2577 1.00000
243 -2.2505 1.00000
244 -2.2492 1.00000
245 -2.2398 1.00000
246 -2.1196 1.00000
247 -1.9885 1.00000
248 -1.9739 1.00000
249 -1.9731 1.00000
250 -1.9641 1.00000
251 -1.9634 1.00000
252 -1.9619 1.00000
253 -1.9133 1.00000
254 -1.8932 1.00000
255 -1.8808 1.00000
256 -1.8746 1.00000
257 -1.8695 1.00000
258 -1.8684 1.00000
259 -1.8648 1.00000
260 -1.8603 1.00000
261 -1.8352 1.00000
262 -1.8330 1.00000
263 -1.8323 1.00000
264 -1.8276 1.00000
265 -1.8246 1.00000
266 -1.7995 1.00000
267 -1.6832 1.00000
268 -1.6809 1.00000
269 -1.6656 1.00000
270 -1.6642 1.00000
271 -1.6537 1.00000
272 -1.6509 1.00000
273 -1.6455 1.00000
274 -1.6022 1.00000
275 -1.5861 1.00000
276 -1.5803 1.00000
277 -1.5747 1.00000
278 -1.5464 1.00000
279 -1.5379 1.00000
280 -1.5331 1.00000
281 -1.5302 1.00000
282 -1.5296 1.00000
283 -1.5266 1.00000
284 -1.5210 1.00000
285 -1.5062 1.00000
286 -1.3959 1.00000
287 -1.3888 1.00000
288 -1.3841 1.00000
289 -1.3818 1.00000
290 -1.3767 1.00000
291 -1.3736 1.00000
292 -1.3517 1.00000
293 -1.2693 1.00000
294 -1.2640 1.00000
295 -1.2548 1.00000
296 -1.1842 1.00000
297 -1.0825 1.00000
298 -1.0672 1.00000
299 -1.0449 1.00000
300 -0.9812 1.00000
301 -0.8584 1.00000
302 -0.8573 1.00000
303 -0.8539 1.00000
304 -0.8478 1.00000
305 -0.8471 1.00000
306 -0.8431 1.00000
307 -0.7935 1.00000
308 -0.7930 1.00000
309 -0.6723 1.00000
310 -0.6593 1.00000
311 -0.6539 1.00000
312 -0.6496 1.00000
313 -0.6427 1.00000
314 -0.6316 1.00000
315 -0.5640 1.00000
316 -0.5454 1.00000
317 -0.5300 1.00000
318 -0.4709 1.00005
319 -0.4505 1.00048
320 -0.4467 1.00069
321 -0.4383 1.00149
322 -0.3428 0.88763
323 -0.3312 0.74216
324 -0.2814 0.04215
325 -0.2790 0.02594
326 -0.2769 0.01404
327 -0.2750 0.00413
328 -0.2725 -0.00642
329 -0.2714 -0.01059
330 -0.2707 -0.01298
331 -0.2687 -0.01890
332 -0.2679 -0.02121
333 -0.2645 -0.02825
334 -0.2619 -0.03188
335 -0.2592 -0.03417
336 -0.2260 -0.01430
337 -0.2252 -0.01370
338 -0.2213 -0.01099
339 -0.1282 -0.00000
340 -0.0556 -0.00000
341 -0.0463 -0.00000
342 -0.0445 -0.00000
343 -0.0443 -0.00000
344 -0.0422 -0.00000
345 -0.0398 -0.00000
346 -0.0309 -0.00000
347 -0.0218 -0.00000
348 -0.0184 -0.00000
349 -0.0150 -0.00000
350 -0.0119 -0.00000
351 -0.0096 -0.00000
352 -0.0091 -0.00000
353 0.0611 -0.00000
354 0.2519 -0.00000
355 0.2527 -0.00000
356 0.2531 -0.00000
357 0.2875 -0.00000
358 0.2908 -0.00000
359 0.2930 -0.00000
360 0.3074 -0.00000
361 0.5877 -0.00000
362 0.6262 -0.00000
363 0.6848 -0.00000
364 0.9783 -0.00000
365 1.6474 0.00000
366 1.7412 0.00000
367 1.7424 0.00000
368 1.7431 0.00000
369 1.7443 0.00000
370 1.7453 0.00000
371 1.7481 0.00000
372 2.0361 0.00000
373 2.0705 0.00000
374 2.0773 0.00000
375 2.0816 0.00000
376 2.0894 0.00000
377 2.0940 0.00000
378 2.1096 0.00000
379 2.1783 0.00000
380 2.2425 0.00000
381 2.2710 0.00000
382 2.2735 0.00000
383 2.2823 0.00000
384 2.2858 0.00000
385 2.3454 0.00000
386 2.3993 0.00000
387 2.4196 0.00000
388 2.4257 0.00000
389 2.4473 0.00000
390 2.7607 0.00000
391 2.7634 0.00000
392 2.7930 0.00000
393 3.3810 0.00000
394 3.4000 0.00000
395 3.4056 0.00000
396 3.4241 0.00000
397 3.4518 0.00000
398 3.4863 0.00000
399 4.2676 0.00000
400 4.3527 0.00000
401 4.3865 0.00000
402 4.4122 0.00000
403 4.4836 0.00000
404 4.5890 0.00000
405 4.7436 0.00000
406 5.1255 0.00000
407 5.1588 0.00000
408 5.2344 0.00000
409 5.2700 0.00000
410 5.2946 0.00000
411 5.3068 0.00000
412 5.3269 0.00000
413 5.3502 0.00000
414 5.6718 0.00000
415 5.6906 0.00000
416 5.7188 0.00000
417 5.7488 0.00000
418 5.8096 0.00000
419 5.8274 0.00000
420 5.8379 0.00000
421 5.9419 0.00000
422 6.1326 0.00000
423 6.1967 0.00000
424 6.2682 0.00000
425 6.2868 0.00000
426 6.3088 0.00000
427 6.3398 0.00000
428 6.3840 0.00000
429 6.4130 0.00000
430 6.6515 0.00000
431 6.7056 0.00000
432 6.7200 0.00000
433 6.7570 0.00000
434 6.8173 0.00000
435 6.8629 0.00000
436 6.8768 0.00000
437 7.0232 0.00000
438 7.0581 0.00000
439 7.0650 0.00000
440 7.0781 0.00000
441 7.1447 0.00000
442 7.2338 0.00000
443 7.2504 0.00000
444 7.3011 0.00000
445 7.3304 0.00000
446 7.3542 0.00000
447 7.4146 0.00000
448 7.4697 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.6579 1.00000
2 -21.5526 1.00000
3 -21.2969 1.00000
4 -20.0147 1.00000
5 -12.3245 1.00000
6 -9.6946 1.00000
7 -9.3299 1.00000
8 -9.0150 1.00000
9 -8.7306 1.00000
10 -8.4041 1.00000
11 -8.4028 1.00000
12 -8.3429 1.00000
13 -7.8168 1.00000
14 -7.6997 1.00000
15 -7.5145 1.00000
16 -7.5117 1.00000
17 -7.3834 1.00000
18 -7.2225 1.00000
19 -7.1932 1.00000
20 -7.1779 1.00000
21 -7.1755 1.00000
22 -7.1735 1.00000
23 -6.9999 1.00000
24 -6.9956 1.00000
25 -6.9402 1.00000
26 -6.8443 1.00000
27 -6.8380 1.00000
28 -6.8142 1.00000
29 -6.7874 1.00000
30 -6.7716 1.00000
31 -6.7685 1.00000
32 -6.6762 1.00000
33 -6.6719 1.00000
34 -6.6328 1.00000
35 -6.5596 1.00000
36 -6.5553 1.00000
37 -6.5450 1.00000
38 -6.4558 1.00000
39 -6.4421 1.00000
40 -6.4371 1.00000
41 -6.4216 1.00000
42 -6.4112 1.00000
43 -6.3834 1.00000
44 -6.3070 1.00000
45 -6.3015 1.00000
46 -6.2850 1.00000
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48 -6.1918 1.00000
49 -6.1850 1.00000
50 -6.1285 1.00000
51 -6.1260 1.00000
52 -6.1034 1.00000
53 -6.0963 1.00000
54 -6.0857 1.00000
55 -6.0817 1.00000
56 -6.0589 1.00000
57 -6.0512 1.00000
58 -6.0331 1.00000
59 -6.0298 1.00000
60 -6.0263 1.00000
61 -6.0217 1.00000
62 -6.0189 1.00000
63 -6.0163 1.00000
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76 -5.6051 1.00000
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81 -5.3716 1.00000
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86 -5.2516 1.00000
87 -5.1608 1.00000
88 -5.1557 1.00000
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90 -5.1408 1.00000
91 -5.0937 1.00000
92 -5.0902 1.00000
93 -5.0750 1.00000
94 -5.0678 1.00000
95 -5.0347 1.00000
96 -4.9755 1.00000
97 -4.9723 1.00000
98 -4.9138 1.00000
99 -4.9107 1.00000
100 -4.8650 1.00000
101 -4.8590 1.00000
102 -4.8342 1.00000
103 -4.8305 1.00000
104 -4.8249 1.00000
105 -4.7984 1.00000
106 -4.7952 1.00000
107 -4.7063 1.00000
108 -4.7028 1.00000
109 -4.6814 1.00000
110 -4.6721 1.00000
111 -4.6414 1.00000
112 -4.6374 1.00000
113 -4.5872 1.00000
114 -4.5846 1.00000
115 -4.5536 1.00000
116 -4.4636 1.00000
117 -4.4480 1.00000
118 -4.4425 1.00000
119 -4.4058 1.00000
120 -4.4018 1.00000
121 -4.3376 1.00000
122 -4.3294 1.00000
123 -4.2832 1.00000
124 -4.2488 1.00000
125 -4.2399 1.00000
126 -4.2370 1.00000
127 -4.2329 1.00000
128 -4.2146 1.00000
129 -4.2062 1.00000
130 -4.1641 1.00000
131 -4.1381 1.00000
132 -4.1336 1.00000
133 -4.1282 1.00000
134 -4.1158 1.00000
135 -4.0858 1.00000
136 -4.0751 1.00000
137 -4.0684 1.00000
138 -4.0564 1.00000
139 -4.0403 1.00000
140 -4.0186 1.00000
141 -4.0056 1.00000
142 -3.9936 1.00000
143 -3.9753 1.00000
144 -3.9428 1.00000
145 -3.8922 1.00000
146 -3.8530 1.00000
147 -3.8376 1.00000
148 -3.8326 1.00000
149 -3.8219 1.00000
150 -3.8172 1.00000
151 -3.8154 1.00000
152 -3.7917 1.00000
153 -3.7645 1.00000
154 -3.7443 1.00000
155 -3.7322 1.00000
156 -3.7196 1.00000
157 -3.7013 1.00000
158 -3.6955 1.00000
159 -3.6754 1.00000
160 -3.6536 1.00000
161 -3.6360 1.00000
162 -3.6272 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.84340
E6 (eV) : -20.0203
E8 (eV) : -17.8231
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 390207.24263389133.23095************ -533.58845 -174.89115 118.99960
Hartree400305.86847399519.89978************ -326.30736 -110.15963 132.90953
E(xc) -2992.22509 -2993.25614 -3010.97680 -0.75644 -0.19390 -0.04971
Local ************************807996.91206 845.69051 280.61495 -255.23349
n-local 306.88416 306.36296 243.74947 -0.64187 1.91282 -1.18193
augment 3337.45214 3337.87905 3449.93934 0.17257 -0.80832 -0.06023
Kinetic 9873.83134 9869.74761 10176.57669 10.45099 -1.94192 -1.29211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79494 -39.71829 -26.82205 0.02823 0.01060 -0.02596
-------------------------------------------------------------------------------------
Total -50.75967 -59.47828 17.47649 -4.95182 -5.45654 -5.93430
in kB -26.29640 -30.81314 9.05382 -2.56532 -2.82680 -3.07431
external pressure = -16.02 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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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.102E+02 0.976E+01 -.775E+03 -.101E+02 -.968E+01 0.774E+03 -.757E-01 -.888E-01 0.340E+00 -.232E-03 -.193E-03 -.492E-02
0.218E+01 -.306E+01 -.768E+03 -.217E+01 0.302E+01 0.768E+03 -.732E-02 0.353E-01 0.465E+00 -.123E-03 -.278E-03 -.502E-02
0.251E+01 0.133E+02 -.770E+03 -.247E+01 -.133E+02 0.770E+03 -.421E-01 -.299E-01 0.455E+00 -.636E-04 0.142E-03 -.514E-02
-.295E+01 -.542E+01 -.778E+03 0.294E+01 0.541E+01 0.778E+03 0.423E-02 0.104E-01 0.482E+00 -.536E-04 0.567E-04 -.520E-02
0.316E+01 0.591E+01 -.776E+03 -.316E+01 -.592E+01 0.775E+03 0.122E-01 0.139E-01 0.472E+00 -.162E-03 0.842E-04 -.511E-02
0.682E+01 -.583E+01 -.771E+03 -.678E+01 0.585E+01 0.771E+03 -.305E-01 -.885E-02 0.489E+00 -.105E-03 0.199E-04 -.499E-02
-.148E+02 -.773E+01 -.757E+03 0.147E+02 0.769E+01 0.756E+03 0.413E-01 0.170E-01 0.444E+00 0.402E-04 -.278E-03 -.521E-02
-.923E+01 0.139E+02 -.746E+03 0.924E+01 -.139E+02 0.745E+03 0.133E-01 -.161E-01 0.517E+00 0.173E-03 0.230E-04 -.518E-02
-.320E+01 -.928E+01 -.741E+03 0.316E+01 0.922E+01 0.741E+03 0.600E-01 0.135E-01 0.235E+00 0.726E-04 -.147E-03 -.515E-02
-.956E+01 0.595E+01 -.769E+03 0.953E+01 -.596E+01 0.769E+03 0.156E-01 0.355E-01 0.486E+00 0.471E-04 -.118E-03 -.506E-02
-.669E+01 -.153E+02 -.767E+03 0.668E+01 0.153E+02 0.767E+03 0.736E-02 0.283E-01 0.487E+00 -.276E-04 0.167E-03 -.517E-02
-.224E+01 -.197E+01 -.777E+03 0.222E+01 0.197E+01 0.776E+03 0.347E-01 -.528E-02 0.510E+00 0.268E-04 0.278E-03 -.501E-02
0.266E+01 -.177E+02 -.765E+03 -.268E+01 0.176E+02 0.765E+03 0.371E-01 0.743E-01 0.425E+00 0.185E-03 0.125E-03 -.495E-02
-.354E+01 0.527E+01 -.774E+03 0.352E+01 -.523E+01 0.774E+03 -.277E-02 -.304E-01 0.433E+00 0.200E-03 0.365E-03 -.503E-02
0.520E+00 0.610E+02 -.243E+04 -.328E+00 -.612E+02 0.243E+04 -.150E+00 0.149E+00 0.133E+01 0.131E-03 -.172E-03 -.197E-02
0.239E+02 0.653E+02 -.259E+04 -.239E+02 -.655E+02 0.259E+04 -.111E-01 0.234E+00 0.105E+01 -.491E-04 0.985E-04 -.187E-02
0.797E+02 0.693E+02 -.250E+04 -.803E+02 -.704E+02 0.250E+04 0.594E+00 0.119E+01 0.262E+01 -.170E-03 -.145E-03 -.193E-02
-.149E+02 0.681E+02 -.258E+04 0.150E+02 -.684E+02 0.258E+04 -.267E-01 0.308E+00 0.103E+01 0.157E-03 0.212E-03 -.175E-02
0.187E+02 -.946E+02 -.247E+04 -.182E+02 0.957E+02 0.247E+04 -.406E+00 -.107E+01 0.177E+01 -.323E-04 -.110E-04 -.194E-02
0.115E+02 -.281E+02 -.261E+04 -.115E+02 0.282E+02 0.261E+04 0.911E-01 -.991E-01 0.935E+00 0.703E-04 0.157E-03 -.178E-02
0.572E+02 -.354E+02 -.257E+04 -.576E+02 0.357E+02 0.257E+04 0.345E+00 -.226E+00 0.115E+01 -.677E-04 -.146E-03 -.182E-02
0.772E+01 0.486E+01 -.263E+04 -.776E+01 -.487E+01 0.263E+04 0.381E-01 0.833E-02 0.958E+00 0.195E-04 0.400E-04 -.176E-02
0.143E+02 0.207E+02 -.263E+04 -.144E+02 -.208E+02 0.262E+04 0.854E-01 0.193E+00 0.104E+01 -.186E-03 0.144E-03 -.197E-02
0.320E+01 0.157E+02 -.261E+04 -.335E+01 -.157E+02 0.261E+04 0.200E+00 0.553E-02 0.108E+01 -.101E-03 -.230E-03 -.196E-02
-.241E+02 0.197E+02 -.262E+04 0.242E+02 -.198E+02 0.262E+04 -.454E-01 0.243E-01 0.101E+01 0.782E-04 0.233E-03 -.194E-02
-.772E+02 0.244E+02 -.253E+04 0.774E+02 -.243E+02 0.253E+04 -.320E+00 -.988E-01 0.115E+01 0.142E-03 -.280E-03 -.188E-02
-.137E+02 -.240E+02 -.263E+04 0.137E+02 0.239E+02 0.263E+04 0.723E-02 0.615E-01 0.970E+00 -.472E-04 0.151E-03 -.188E-02
-.505E+02 -.826E+02 -.251E+04 0.507E+02 0.825E+02 0.251E+04 -.155E+00 0.104E+00 0.206E+00 0.172E-04 -.103E-03 -.191E-02
-.568E+01 -.548E+02 -.261E+04 0.578E+01 0.549E+02 0.261E+04 -.124E+00 -.822E-01 0.964E+00 -.417E-04 0.266E-03 -.191E-02
-.335E+02 -.302E+02 -.261E+04 0.334E+02 0.302E+02 0.261E+04 0.249E-01 -.222E-02 0.959E+00 0.883E-04 -.208E-03 -.181E-02
-.113E+02 0.485E+02 -.274E+03 0.117E+02 -.479E+02 0.273E+03 -.464E-01 0.347E+00 0.775E-01 0.222E-04 -.423E-04 0.581E-04
-.455E+02 -.623E+02 -.218E+03 0.531E+02 0.722E+02 0.201E+03 -.370E+01 -.558E+01 0.995E+01 0.386E-04 -.140E-05 0.416E-04
-.371E+02 0.361E+02 -.311E+03 0.462E+02 -.400E+02 0.314E+03 -.790E+01 0.310E+01 -.285E+01 -.195E-04 -.307E-04 0.580E-04
0.166E+02 -.956E+02 -.327E+03 -.163E+02 0.105E+03 0.330E+03 -.799E+00 -.826E+01 -.248E+01 -.376E-04 0.434E-04 0.968E-04
-.668E+02 -.111E+03 -.158E+04 0.460E+02 0.100E+03 0.158E+04 0.174E+02 0.764E+01 -.667E+01 0.321E-03 -.146E-03 0.279E-03
0.192E+03 0.177E+02 -.182E+04 -.229E+03 -.408E+02 0.181E+04 0.359E+02 0.229E+02 0.147E+02 -.226E-03 -.412E-04 0.457E-03
-.340E+03 0.184E+03 -.164E+04 0.387E+03 -.206E+03 0.163E+04 -.408E+02 0.164E+02 0.938E+01 0.350E-03 -.264E-03 0.611E-03
0.263E+03 -.126E+03 -.172E+04 -.296E+03 0.144E+03 0.173E+04 0.302E+02 -.192E+02 0.297E+01 -.157E-03 0.810E-04 0.877E-03
0.757E+01 0.824E+02 -.182E+04 -.525E+01 -.855E+02 0.184E+04 -.641E+01 0.658E+01 -.153E+02 0.296E-03 -.226E-03 0.832E-03
-----------------------------------------------------------------------------------------------
-.239E+02 -.243E+02 -.127E+02 -.512E-12 -.568E-13 0.218E-10 0.239E+02 0.243E+02 0.129E+02 0.594E-03 -.625E-03 -.205E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01057 6.36773 0.04374 -0.002804 0.010117 -0.206980
9.62471 8.76802 0.04359 -0.001911 0.001128 -0.225440
8.23892 6.36767 0.04385 0.006549 0.004344 -0.196005
6.85304 8.76813 0.04356 0.006058 0.012733 -0.226759
12.39638 3.96719 0.04377 -0.006519 -0.003151 -0.201910
11.01058 1.56689 0.04363 -0.002507 0.005338 -0.221024
9.62478 3.96727 0.04358 0.005387 0.001989 -0.223757
2.69530 1.56688 0.04365 -0.010325 -0.000075 -0.213450
15.16817 8.76815 0.04380 -0.001085 0.013384 -0.198412
13.78225 6.36771 0.04372 -0.006297 0.008725 -0.207382
12.39637 8.76803 0.04373 -0.007224 0.003712 -0.210529
5.46711 6.36768 0.04376 -0.000628 0.004472 -0.204907
8.23892 1.56681 0.04364 0.007129 -0.004057 -0.217079
6.85308 3.96725 0.04383 0.007388 0.001622 -0.196300
5.46716 1.56685 0.04380 0.004495 0.000231 -0.200073
4.08124 3.96725 0.04372 -0.000893 0.001160 -0.209737
12.39642 7.16754 2.31120 -0.002535 -0.016766 0.184316
11.01059 4.76726 2.31106 0.003427 -0.005408 0.177726
9.62471 7.16769 2.31151 0.002126 -0.000177 0.214762
13.78284 4.76737 2.31185 0.053892 -0.000821 0.242769
11.01046 9.56802 2.31126 -0.013855 -0.012184 0.188871
4.08140 2.36728 2.31167 0.015791 0.029806 0.228914
8.23897 9.56806 2.31089 0.016999 -0.009322 0.159391
12.39698 2.36734 2.31171 0.059598 0.033068 0.239471
8.23853 4.76739 2.31147 -0.029442 0.014207 0.206854
6.85281 7.16745 2.31155 -0.014172 -0.025752 0.217088
5.46679 4.76735 2.31218 -0.026924 0.001347 0.277334
15.16823 7.16701 2.31168 0.011311 -0.067392 0.228207
9.62462 2.36698 2.31109 -0.000004 -0.002070 0.176135
13.78231 9.56802 2.31121 0.000779 -0.011308 0.191423
6.85253 2.36719 2.31160 -0.048907 0.017072 0.219481
16.55396 9.56756 2.31145 0.002947 -0.056659 0.213829
5.46569 3.16340 4.58069 0.001222 0.003133 -0.019059
4.08471 5.55965 4.58460 -0.038951 0.011653 -0.133906
2.70075 3.16372 4.57785 0.043476 -0.002266 0.081658
12.39464 5.55901 4.56543 0.003309 0.000902 0.032318
6.85590 0.76192 4.56525 0.006029 0.012019 0.057648
11.01043 7.96035 4.56698 -0.003722 0.005071 0.036970
4.08009 0.75893 4.56581 0.007826 -0.000858 0.032762
13.78247 7.96274 4.56394 0.002922 0.002805 0.035875
9.62369 5.55823 4.56814 -0.001114 -0.025983 0.061366
8.24035 3.16113 4.56467 0.028573 -0.016565 0.011266
6.85141 5.56329 4.57876 0.021790 -0.046935 0.006587
11.01088 3.15822 4.56563 -0.016122 0.020018 0.065178
8.23757 7.96127 4.56671 0.004616 0.029041 0.016808
1.30658 0.76134 4.56292 0.007775 0.000247 0.054460
5.46564 7.95923 4.57161 0.019716 -0.022780 0.081166
9.62590 0.76245 4.56695 -0.027928 0.007873 0.068518
6.87308 3.94219 6.86586 0.042325 -0.066820 0.111948
5.46941 1.53579 6.86480 -0.034463 0.054719 0.008717
4.07155 3.94078 6.89192 -0.045586 0.071812 -0.232153
8.24089 1.54784 6.87724 0.005949 0.099765 0.250302
5.46843 6.37003 6.87894 0.112651 0.052681 -0.354780
15.16127 8.76414 6.86626 0.034541 -0.049997 0.030922
13.76239 6.36324 6.85980 -0.013371 0.019488 -0.128685
12.39331 8.75373 6.87064 -0.005743 -0.004624 -0.031564
2.68955 1.54007 6.86576 0.018744 0.033347 0.012175
12.38387 3.95180 6.86803 0.045623 0.005054 0.008389
11.01083 1.55178 6.87370 0.009057 -0.009841 -0.048628
9.63197 3.95099 6.88037 -0.091350 -0.015893 0.169439
9.62491 8.74970 6.87149 0.002052 -0.005663 -0.014296
8.25436 6.35694 6.87960 -0.054108 0.043179 -0.117526
6.85912 8.75926 6.86845 -0.022399 -0.035971 0.004139
11.00853 6.35341 6.87420 -0.005298 0.006140 -0.028551
8.13015 3.30009 9.31580 0.417714 0.977246 -0.523971
7.90565 5.34012 9.12599 3.973247 4.316366 -6.711030
5.52180 4.73470 9.42478 1.225337 -0.809182 0.515610
4.77323 5.97640 9.39418 -0.479173 0.936766 0.216401
7.61075 4.93401 9.82684 -3.449618 -2.827435 -0.794612
4.67288 5.05718 9.12580 -1.079358 -0.171951 -0.329754
8.84461 3.78346 10.95566 6.069676 -5.385914 0.382866
6.29545 5.05851 11.20940 -2.666784 -0.728552 3.965718
7.61360 4.33828 11.31354 -4.096924 3.568594 3.142483
-----------------------------------------------------------------------------------
total drift: 0.000210 0.000061 -0.002854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -446.6480306096 eV
energy without entropy= -446.6473042541 energy(sigma->0) = -446.64778849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.218 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.377 0.217 7.205 7.799
7 0.377 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.798
10 0.376 0.217 7.203 7.797
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.203 7.797
13 0.377 0.217 7.204 7.798
14 0.376 0.217 7.203 7.797
15 0.376 0.217 7.203 7.797
16 0.377 0.217 7.203 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.198 7.842
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.842
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.842
24 0.367 0.277 7.197 7.841
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.842
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.197 7.842
33 0.365 0.272 7.196 7.833
34 0.364 0.271 7.200 7.835
35 0.365 0.274 7.191 7.830
36 0.365 0.273 7.197 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.197 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.836
43 0.365 0.272 7.198 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.366 0.273 7.198 7.837
49 0.370 0.215 7.215 7.800
50 0.375 0.214 7.206 7.794
51 0.355 0.210 7.209 7.775
52 0.372 0.216 7.200 7.788
53 0.363 0.212 7.219 7.795
54 0.375 0.215 7.204 7.794
55 0.375 0.212 7.212 7.798
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.217 7.201 7.790
61 0.376 0.215 7.201 7.793
62 0.380 0.217 7.213 7.810
63 0.375 0.215 7.202 7.792
64 0.376 0.215 7.201 7.793
65 0.644 0.085 0.029 0.758
66 1.287 0.890 0.468 2.646
67 1.196 0.711 0.387 2.293
68 1.190 0.661 0.373 2.223
69 0.148 0.667 0.000 0.815
70 0.148 0.642 0.000 0.790
71 0.156 0.635 0.000 0.791
72 0.157 0.624 0.000 0.781
73 0.506 0.668 0.156 1.331
--------------------------------------------------
tot 29.13 21.27 462.29 512.70
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): 7348.692
User time (sec): 6102.210
System time (sec): 1246.482
Elapsed time (sec): 7355.433
Maximum memory used (kb): 219016.
Average memory used (kb): N/A
Minor page faults: 609844
Major page faults: 9
Voluntary context switches: 3482