iterations/neb0_image02_iter50_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 01:42:42
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 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 19 2.81
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.162 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.82
9 0.911 0.913 0.001- 13 2.77 12 2.77 11 2.77 6 2.77 4 2.77 10 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 3 2.77 16 2.78 14 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.78 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.80
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.78 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 38 2.77 36 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 17 2.77 44 2.77 20 2.77 29 2.77 19 2.77
24 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 17 2.77 38 2.77 21 2.77 23 2.77 18 2.77 26 2.77
25 2.78 1 2.79 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.77 28 2.77 18 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 19 2.77 38 2.77 17 2.77 22 2.77 39 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 35 2.76 33 2.76 21 2.77 20 2.77 24 2.77
23 2.78 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.080- 45 2.74 24 2.77 21 2.77 19 2.77 39 2.77 22 2.78 32 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 20 2.76 23 2.77 46 2.77 35 2.77 22 2.77 18 2.78 32 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.079- 43 2.74 41 2.77 29 2.77 18 2.77 31 2.77 42 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 19 2.77 28 2.77 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 25 2.77 26 2.77 20 2.77 28 2.78
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 26 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 25 2.77 30 2.77 18 2.77 31 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 29 2.77 48 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 33 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.997 0.080- 47 2.74 48 2.77 29 2.77 26 2.77 46 2.77 24 2.78 30 2.78 23 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.76 37 2.77 31 2.77 42 2.77 34 2.77 43 2.77 35 2.77
39 2.78 27 2.79 51 2.81 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 36 2.77 33 2.77 40 2.78
43 2.78 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 22 2.76 44 2.77 46 2.77 34 2.77 39 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 44 2.77 34 2.77 38 2.77 35 2.77
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 42 2.77 30 2.77 21 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.81
38 0.578 0.829 0.158- 17 2.77 19 2.77 21 2.77 37 2.77 41 2.77 39 2.77 40 2.77 45 2.77
36 2.77 56 2.81 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.75 22 2.76 46 2.77 37 2.77 35 2.77 21 2.77 38 2.77 23 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 48 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.82
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.77 25 2.77 38 2.77 43 2.77 42 2.78
44 2.78 60 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 49 2.77 25 2.77 37 2.77 44 2.77 33 2.77
41 2.78 43 2.79 60 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.77 53 2.78 45 2.78 49 2.78
34 2.78 47 2.78 42 2.79 62 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 48 2.76 29 2.76 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.75 19 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.079 0.080 0.158- 44 2.75 45 2.75 47 2.76 39 2.77 35 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.76 28 2.77 26 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 54 2.81 59 2.81
49 0.411 0.413 0.234- 33 2.72 42 2.77 66 2.78 43 2.78 52 2.79 50 2.79 53 2.79 51 2.80
60 2.82 62 2.84
50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.76 52 2.78 49 2.79 39 2.80 37 2.81 51 2.81
33 2.82
51 0.158 0.414 0.237- 58 2.74 55 2.77 57 2.77 35 2.78 49 2.80 50 2.81 53 2.81 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.75 34 2.77 43 2.78 49 2.79 55 2.80
62 2.80 51 2.81
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.80
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 64 2.76 52 2.77 54 2.77 37 2.80 38 2.81
40 2.82
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.76 59 2.77 51 2.77 58 2.78 46 2.80 35 2.81
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.74 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.75 63 2.76 57 2.77 54 2.77 58 2.77 52 2.77 46 2.81 48 2.81
44 2.82
60 0.666 0.412 0.235- 58 2.73 59 2.75 44 2.77 64 2.77 41 2.78 42 2.79 52 2.79 49 2.82
62 2.82
61 0.412 0.914 0.237- 62 2.72 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.83
62 0.413 0.668 0.234- 66 2.38 61 2.72 64 2.74 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.74 55 2.75 56 2.76 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.541 0.397 0.319- 69 0.98 66 1.56
66 0.448 0.554 0.307- 69 1.01 65 1.56 62 2.38 49 2.78
67 0.254 0.494 0.324- 70 0.99 68 1.55
68 0.107 0.624 0.322- 70 0.98 67 1.55 53 2.73
69 0.444 0.466 0.312- 65 0.98 66 1.01
70 0.154 0.522 0.323- 68 0.98 67 0.99
71 0.590 0.404 0.387-
72 0.328 0.534 0.404-
73 0.465 0.410 0.404-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661146810 0.663281930 0.000690260
0.411288960 0.913269270 0.000410480
0.411431250 0.663404670 0.000719720
0.161188040 0.913360130 0.000661040
0.911337100 0.413127330 0.000778230
0.911623930 0.163033660 0.001007830
0.661467150 0.413193100 0.000755680
0.161548280 0.163407940 0.000845000
0.911172650 0.913264190 0.000760170
0.910955260 0.663255370 0.000573080
0.661272200 0.913086070 0.000637020
0.161155590 0.663386130 0.000537370
0.661513530 0.162839150 0.000861010
0.411548350 0.412973870 0.000579310
0.411230090 0.163043960 0.000943190
0.161362850 0.412918990 0.000830360
0.744737870 0.746155420 0.079708630
0.744962900 0.496159550 0.079738120
0.495066220 0.746380020 0.079695420
0.994975310 0.496075350 0.079686520
0.495046330 0.996099200 0.079787910
0.245667940 0.246688860 0.080444500
0.245169280 0.996592260 0.079560130
0.995754010 0.246352230 0.079989440
0.495413080 0.495789320 0.079485310
0.244877740 0.746314440 0.079295050
0.245282440 0.495933630 0.079394680
0.994700170 0.746085950 0.079418660
0.745090820 0.246054460 0.079753720
0.744571310 0.996338280 0.079909100
0.494903840 0.246256320 0.079910490
0.994796190 0.996526760 0.079848660
0.329002810 0.329775150 0.158044400
0.078109310 0.579250940 0.156620910
0.078991130 0.329239340 0.157963940
0.828213170 0.578784900 0.157311550
0.578078660 0.079255410 0.157812410
0.578428720 0.829280940 0.157544830
0.328428850 0.079337040 0.157707880
0.828089910 0.830075610 0.157237630
0.579464220 0.578754040 0.157093480
0.579955940 0.328210210 0.157081120
0.328761510 0.580107190 0.156183090
0.830178390 0.327961080 0.157248310
0.327175620 0.831542730 0.156682030
0.078677900 0.079809080 0.157754450
0.077451780 0.831118260 0.156817850
0.828715740 0.079426550 0.157702150
0.410910360 0.412609200 0.234314700
0.411918620 0.160487960 0.237256530
0.158266400 0.413802890 0.236693400
0.662682150 0.161181580 0.236795600
0.160337420 0.666189120 0.233883140
0.911431810 0.912883170 0.237049420
0.909308560 0.664118900 0.235605110
0.661585980 0.912335250 0.237047890
0.161794100 0.162027980 0.237289960
0.911516960 0.412342760 0.237065510
0.912479770 0.161861910 0.237177010
0.665528130 0.411754800 0.235339720
0.411823930 0.913619420 0.237024920
0.412532270 0.667607500 0.234284850
0.161461950 0.913838100 0.236925890
0.662410240 0.662709980 0.237068140
0.540939620 0.396961080 0.318629970
0.447519440 0.554401390 0.306873030
0.254098070 0.494082780 0.324058770
0.106620190 0.623579840 0.322250500
0.443713990 0.466052300 0.311742330
0.154496710 0.521512920 0.322681810
0.590110970 0.403789820 0.386586450
0.328124040 0.533831670 0.403835720
0.464571350 0.410160830 0.404278920
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66114681 0.66328193 0.00069026
0.41128896 0.91326927 0.00041048
0.41143125 0.66340467 0.00071972
0.16118804 0.91336013 0.00066104
0.91133710 0.41312733 0.00077823
0.91162393 0.16303366 0.00100783
0.66146715 0.41319310 0.00075568
0.16154828 0.16340794 0.00084500
0.91117265 0.91326419 0.00076017
0.91095526 0.66325537 0.00057308
0.66127220 0.91308607 0.00063702
0.16115559 0.66338613 0.00053737
0.66151353 0.16283915 0.00086101
0.41154835 0.41297387 0.00057931
0.41123009 0.16304396 0.00094319
0.16136285 0.41291899 0.00083036
0.74473787 0.74615542 0.07970863
0.74496290 0.49615955 0.07973812
0.49506622 0.74638002 0.07969542
0.99497531 0.49607535 0.07968652
0.49504633 0.99609920 0.07978791
0.24566794 0.24668886 0.08044450
0.24516928 0.99659226 0.07956013
0.99575401 0.24635223 0.07998944
0.49541308 0.49578932 0.07948531
0.24487774 0.74631444 0.07929505
0.24528244 0.49593363 0.07939468
0.99470017 0.74608595 0.07941866
0.74509082 0.24605446 0.07975372
0.74457131 0.99633828 0.07990910
0.49490384 0.24625632 0.07991049
0.99479619 0.99652676 0.07984866
0.32900281 0.32977515 0.15804440
0.07810931 0.57925094 0.15662091
0.07899113 0.32923934 0.15796394
0.82821317 0.57878490 0.15731155
0.57807866 0.07925541 0.15781241
0.57842872 0.82928094 0.15754483
0.32842885 0.07933704 0.15770788
0.82808991 0.83007561 0.15723763
0.57946422 0.57875404 0.15709348
0.57995594 0.32821021 0.15708112
0.32876151 0.58010719 0.15618309
0.83017839 0.32796108 0.15724831
0.32717562 0.83154273 0.15668203
0.07867790 0.07980908 0.15775445
0.07745178 0.83111826 0.15681785
0.82871574 0.07942655 0.15770215
0.41091036 0.41260920 0.23431470
0.41191862 0.16048796 0.23725653
0.15826640 0.41380289 0.23669340
0.66268215 0.16118158 0.23679560
0.16033742 0.66618912 0.23388314
0.91143181 0.91288317 0.23704942
0.90930856 0.66411890 0.23560511
0.66158598 0.91233525 0.23704789
0.16179410 0.16202798 0.23728996
0.91151696 0.41234276 0.23706551
0.91247977 0.16186191 0.23717701
0.66552813 0.41175480 0.23533972
0.41182393 0.91361942 0.23702492
0.41253227 0.66760750 0.23428485
0.16146195 0.91383810 0.23692589
0.66241024 0.66270998 0.23706814
0.54093962 0.39696108 0.31862997
0.44751944 0.55440139 0.30687303
0.25409807 0.49408278 0.32405877
0.10662019 0.62357984 0.32225050
0.44371399 0.46605230 0.31174233
0.15449671 0.52151292 0.32268181
0.59011097 0.40378982 0.38658645
0.32812404 0.53383167 0.40383572
0.46457135 0.41016083 0.40427892
position of ions in cartesian coordinates (Angst):
11.00693790 6.36852570 0.02005372
9.62258125 8.76878829 0.01192543
8.23904704 6.36970419 0.02090960
6.85024122 8.76966068 0.01920481
12.39405307 3.96665716 0.02260946
11.01085153 1.56537365 0.02927989
9.62413470 3.96728866 0.02195433
2.69691315 1.56896731 0.02454929
15.16471321 8.76873951 0.02208477
13.77639178 6.36827068 0.01664936
12.39310469 8.76702928 0.01850697
5.46416323 6.36952618 0.01561189
8.23682446 1.56350605 0.02501442
6.85209485 3.96518371 0.01683035
5.46309253 1.56547254 0.02740194
4.07800919 3.96465678 0.02412396
12.39310856 7.16423854 2.31572791
11.00976399 4.76389406 2.31658467
9.62626918 7.16639505 2.31534413
13.78115963 4.76308561 2.31508557
11.01035430 9.56408289 2.31803119
4.09120292 2.36859211 2.33710671
8.24272587 9.56881702 2.31141363
12.40546553 2.36535994 2.32388612
8.24097792 4.76033928 2.30923993
6.85209116 7.16576538 2.30371242
5.46860468 4.76172488 2.30660691
15.16403029 7.16357153 2.30730359
9.62473731 2.36250089 2.31703789
13.77813794 9.56637842 2.32155205
6.85205847 2.36443906 2.32159243
16.55340081 9.56818812 2.31979612
5.47571287 3.16634816 4.59157094
4.07703832 5.56169908 4.55021512
2.70088832 3.16120356 4.58923338
12.39078079 5.55722438 4.57027988
6.84844823 0.76097372 4.58483107
11.01005787 7.96237126 4.57705722
4.08105844 0.76175749 4.58179422
13.78243155 7.97000132 4.56813232
9.63275517 5.55692807 4.56394442
8.24932978 3.15132233 4.56358533
6.86074059 5.56992039 4.53749539
11.02213983 3.14893030 4.56844260
8.23697818 7.98408792 4.55199080
1.31471155 0.76628980 4.58314719
5.46596209 7.98001236 4.55593670
9.62818499 0.76261692 4.58162775
6.84299999 3.96168232 6.80740707
5.45655713 1.54093102 6.89287433
4.04857901 3.97314358 6.87651404
8.24059218 1.54759083 6.87948320
5.47063050 6.39643919 6.79486921
15.16547432 8.76508113 6.88685728
13.76292192 6.37656190 6.84489660
12.39242140 8.75982026 6.88681283
2.69198880 1.55571757 6.89384555
12.39169794 3.95912409 6.88732474
11.01384460 1.55412305 6.89056408
9.66118523 3.95347877 6.83718638
9.63045345 8.77215026 6.88614550
8.27455211 6.41005782 6.80653986
6.85592763 8.77424993 6.88326844
11.01777484 6.36303410 6.88740114
8.19787673 3.81143632 9.25696899
8.03489900 5.32310521 8.91540153
5.55608259 4.74395388 9.41468872
4.63887059 5.98732463 9.36215412
7.50294965 4.47481820 9.05686644
4.60386994 5.00732537 9.37468471
8.78088931 3.87700272 11.23126861
6.59714702 5.12560430 11.73240150
7.42436156 3.93817420 11.74527752
--------------------------------------------------------------------------------------------------------
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 4642 (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 : 8992
total energy-change (2. order) : 0.4223851E+04 (-0.2538489E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.406856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403285.74589928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66173152
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00223653
eigenvalues EBANDS = 2467.44473378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.85131680 eV
energy without entropy = 4223.85355333 energy(sigma->0) = 4223.85206231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328300E+04 (-0.3924833E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.406856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403285.74589928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66173152
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00333517
eigenvalues EBANDS = -1860.86118949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.44903478 eV
energy without entropy = -104.45236995 energy(sigma->0) = -104.45014651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3224875E+03 (-0.3011603E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.406856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403285.74589928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66173152
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127306
eigenvalues EBANDS = -2183.35666403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93657143 eV
energy without entropy = -426.94784449 energy(sigma->0) = -426.94032912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8497842E+01 (-0.8398522E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.406856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403285.74589928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66173152
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01356905
eigenvalues EBANDS = -2191.85680231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43441372 eV
energy without entropy = -435.44798277 energy(sigma->0) = -435.43893674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2938876E+00 (-0.2931607E+00)
number of electron 674.0000009 magnetization 69.8764209
augmentation part 188.3423964 magnetization 53.5926845
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.406856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99755E+01 rms(broyden)= 0.99751E+01
rms(prec ) = 0.10051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741916
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403285.74589928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66173152
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01357331
eigenvalues EBANDS = -2192.15069418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72830133 eV
energy without entropy = -435.74187464 energy(sigma->0) = -435.73282577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4673543E+02 (-0.1107388E+02)
number of electron 674.0000009 magnetization 67.1517309
augmentation part 199.3500317 magnetization 50.4189336
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.814127 electrons x Angstroem
Tr[quadrupol] -14381.821423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019390 eV
added-field ion interaction 6.824084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72849E+01 rms(broyden)= 0.72843E+01
rms(prec ) = 0.78077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45696439
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402443.22600795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94543728
PAW double counting = 52092.30653873 -50384.26523360
entropy T*S EENTRO = 0.01398656
eigenvalues EBANDS = -2909.20820434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99287449 eV
energy without entropy = -389.00686105 energy(sigma->0) = -388.99753667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4102612E+03 (-0.4343111E+02)
number of electron 674.0000008 magnetization 65.6399652
augmentation part 181.7508965 magnetization 45.8921113
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.430163 electrons x Angstroem
Tr[quadrupol] -14389.772147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.209600 eV
added-field ion interaction -322.489732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14827E+02 rms(broyden)= 0.14827E+02
rms(prec ) = 0.19952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
1.0624 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1029.95293873
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403260.74330524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19022828
PAW double counting = 56018.06937891 -54342.94582100
entropy T*S EENTRO = -0.01000692
eigenvalues EBANDS = -2130.75109800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.25404079 eV
energy without entropy = -799.24403387 energy(sigma->0) = -799.25070515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) : 0.3003310E+03 (-0.1148007E+02)
number of electron 674.0000009 magnetization 62.8236053
augmentation part 195.8022656 magnetization 50.6240515
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.337610 electrons x Angstroem
Tr[quadrupol] -14397.976702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.159861 eV
added-field ion interaction 103.288292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91534E+01 rms(broyden)= 0.91530E+01
rms(prec ) = 0.10309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
1.3966 0.3226 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.78070163
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403005.26866854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71568472
PAW double counting = 57969.59502657 -56318.93711214
entropy T*S EENTRO = -0.01241704
eigenvalues EBANDS = -2487.77987351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.92301387 eV
energy without entropy = -498.91059683 energy(sigma->0) = -498.91887486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.7974033E+02 (-0.6640742E+01)
number of electron 674.0000009 magnetization 60.1696089
augmentation part 200.1227298 magnetization 49.8218317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.362211 electrons x Angstroem
Tr[quadrupol] -14375.200509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003838 eV
added-field ion interaction -12.762356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57839E+01 rms(broyden)= 0.57836E+01
rms(prec ) = 0.77528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.7018 0.6487 0.3795 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.88607647
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402379.29272718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60069296
PAW double counting = 60742.53296396 -59121.77446025
entropy T*S EENTRO = -0.02818248
eigenvalues EBANDS = -2893.09069319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.18268526 eV
energy without entropy = -419.15450279 energy(sigma->0) = -419.17329111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.3376764E+02 (-0.4055634E+01)
number of electron 674.0000009 magnetization 58.4135715
augmentation part 200.1499821 magnetization 43.4671083
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.149474 electrons x Angstroem
Tr[quadrupol] -14402.274100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135164 eV
added-field ion interaction -56.496253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40095E+01 rms(broyden)= 0.40093E+01
rms(prec ) = 0.57128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
1.8366 0.5811 0.5811 0.3616 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.02085371
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402992.45088079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.67822927
PAW double counting = 61238.17246849 -59610.61914126
entropy T*S EENTRO = 0.00535183
eigenvalues EBANDS = -2213.20557165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41504596 eV
energy without entropy = -385.42039778 energy(sigma->0) = -385.41682990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) : 0.2460890E+00 (-0.2287002E+01)
number of electron 674.0000010 magnetization 56.7136645
augmentation part 199.6252560 magnetization 40.8203252
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.540458 electrons x Angstroem
Tr[quadrupol] -14412.813858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008545 eV
added-field ion interaction -22.267831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44895E+01 rms(broyden)= 0.44893E+01
rms(prec ) = 0.56972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
2.1200 0.7050 0.4395 0.4395 0.1260 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.37589475
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403199.37789726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.53338671
PAW double counting = 61725.08739927 -60099.21504096
entropy T*S EENTRO = -0.00765279
eigenvalues EBANDS = -2039.54869109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16895693 eV
energy without entropy = -385.16130414 energy(sigma->0) = -385.16640600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.9223898E+01 (-0.7341380E+00)
number of electron 674.0000010 magnetization 55.7418226
augmentation part 200.5633857 magnetization 39.5002785
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.194427 electrons x Angstroem
Tr[quadrupol] -14405.499304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction 8.590837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29979E+01 rms(broyden)= 0.29972E+01
rms(prec ) = 0.38365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.0711 0.5697 0.5697 0.4415 0.4415 0.1254 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24200239
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -403018.99920535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00611969
PAW double counting = 62435.73363374 -60818.54037569
entropy T*S EENTRO = 0.00374506
eigenvalues EBANDS = -2231.37462288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.94505860 eV
energy without entropy = -375.94880366 energy(sigma->0) = -375.94630696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.1195526E+01 (-0.3324103E+00)
number of electron 674.0000010 magnetization 55.0709445
augmentation part 200.9522418 magnetization 39.3240187
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.391007 electrons x Angstroem
Tr[quadrupol] -14400.187507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004473 eV
added-field ion interaction 14.943588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23669E+01 rms(broyden)= 0.23668E+01
rms(prec ) = 0.30336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
2.0781 0.5389 0.5389 0.5896 0.1256 0.3800 0.3800 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59138626
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402900.78809869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35928600
PAW double counting = 62303.66793269 -60685.83774252
entropy T*S EENTRO = -0.00105283
eigenvalues EBANDS = -2353.72488820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.74953284 eV
energy without entropy = -374.74848002 energy(sigma->0) = -374.74918190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.1366310E+01 (-0.1387113E+00)
number of electron 674.0000010 magnetization 53.5957004
augmentation part 201.0297104 magnetization 37.9259952
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.432146 electrons x Angstroem
Tr[quadrupol] -14397.114177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005463 eV
added-field ion interaction 19.094536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15526E+01 rms(broyden)= 0.15525E+01
rms(prec ) = 0.18536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.1185 0.7490 0.7490 0.5908 0.4342 0.4342 0.1255 0.2581 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.74134344
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402837.36829754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79603864
PAW double counting = 62297.85030544 -60679.98171678
entropy T*S EENTRO = -0.01124327
eigenvalues EBANDS = -2418.39329697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.38322260 eV
energy without entropy = -373.37197933 energy(sigma->0) = -373.37947484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.3476873E+01 (-0.1321421E+00)
number of electron 674.0000009 magnetization 51.5823861
augmentation part 201.1402247 magnetization 36.0357615
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.527497 electrons x Angstroem
Tr[quadrupol] -14391.394998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008140 eV
added-field ion interaction 17.012296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12577E+01 rms(broyden)= 0.12576E+01
rms(prec ) = 0.13637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.1014 0.9157 0.9157 0.5370 0.5370 0.3779 0.3779 0.1255 0.2297 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.65642666
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402737.06550971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.35695404
PAW double counting = 62388.92312118 -60771.84673959
entropy T*S EENTRO = -0.00642564
eigenvalues EBANDS = -2515.86156741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86009602 eV
energy without entropy = -376.85367038 energy(sigma->0) = -376.85795414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.5417296E+01 (-0.1172755E+00)
number of electron 674.0000009 magnetization 48.7407974
augmentation part 201.0316630 magnetization 33.4744552
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.611530 electrons x Angstroem
Tr[quadrupol] -14389.432976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010940 eV
added-field ion interaction 17.897881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13685E+01 rms(broyden)= 0.13685E+01
rms(prec ) = 0.16483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6580
1.9513 1.1433 1.1433 0.6545 0.6545 0.3905 0.3905 0.1255 0.3291 0.2671
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.53921141
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402711.60096339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12992749
PAW double counting = 62393.54562229 -60775.23728813
entropy T*S EENTRO = -0.01025129
eigenvalues EBANDS = -2545.62729508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27739226 eV
energy without entropy = -382.26714097 energy(sigma->0) = -382.27397516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.5293648E+01 (-0.2110121E+00)
number of electron 674.0000009 magnetization 46.4312562
augmentation part 200.5519897 magnetization 31.7008043
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.616762 electrons x Angstroem
Tr[quadrupol] -14390.409058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011128 eV
added-field ion interaction 16.210823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10220E+01 rms(broyden)= 0.10219E+01
rms(prec ) = 0.11577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.8186 1.8186 0.9578 0.6844 0.6844 0.5738 0.3751 0.3751 0.1255 0.2665
0.2280 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.85196522
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402757.90144777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.71120327
PAW double counting = 62305.72103475 -60684.30027285
entropy T*S EENTRO = -0.00338178
eigenvalues EBANDS = -2502.63378564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.57104037 eV
energy without entropy = -387.56765859 energy(sigma->0) = -387.56991311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.3401479E+01 (-0.9808509E-01)
number of electron 674.0000009 magnetization 44.4561463
augmentation part 200.3801418 magnetization 30.1095828
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.682205 electrons x Angstroem
Tr[quadrupol] -14391.185132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013615 eV
added-field ion interaction 32.178947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65845E+00 rms(broyden)= 0.65843E+00
rms(prec ) = 0.69233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.9496 1.9496 0.9433 0.6670 0.6670 0.6783 0.3964 0.3964 0.3544 0.1255
0.2469 0.2430 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.81760288
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402776.18497032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15668102
PAW double counting = 62268.07151154 -60645.55679382
entropy T*S EENTRO = -0.01204197
eigenvalues EBANDS = -2502.24815308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.97251929 eV
energy without entropy = -390.96047733 energy(sigma->0) = -390.96850530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.3036584E+01 (-0.4506541E-01)
number of electron 674.0000009 magnetization 41.6264249
augmentation part 200.4148096 magnetization 27.8995378
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.701938 electrons x Angstroem
Tr[quadrupol] -14390.855444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014414 eV
added-field ion interaction 41.487001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64201E+00 rms(broyden)= 0.64200E+00
rms(prec ) = 0.71412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1200 2.1200 0.7018 0.7018 0.8075 0.8075 0.6670 0.4065 0.4065 0.1255
0.3104 0.2572 0.2276 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.12485705
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402761.20263280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.76864132
PAW double counting = 62265.15081820 -60642.98085680
entropy T*S EENTRO = -0.01501511
eigenvalues EBANDS = -2526.83855963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00910333 eV
energy without entropy = -393.99408823 energy(sigma->0) = -394.00409830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.3241025E+01 (-0.9417218E-01)
number of electron 674.0000009 magnetization 38.0698828
augmentation part 200.4525234 magnetization 25.4144822
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.690453 electrons x Angstroem
Tr[quadrupol] -14390.563182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013947 eV
added-field ion interaction 44.928291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72184E+00 rms(broyden)= 0.72184E+00
rms(prec ) = 0.83512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.3056 2.3056 1.0225 1.0225 0.6969 0.6969 0.6239 0.3970 0.3970 0.3561
0.1255 0.2815 0.2504 0.2231 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.56661501
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402751.87782895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55990837
PAW double counting = 62226.05548642 -60604.09277031
entropy T*S EENTRO = -0.01568537
eigenvalues EBANDS = -2540.42949755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.25012796 eV
energy without entropy = -397.23444259 energy(sigma->0) = -397.24489950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12026
total energy-change (2. order) :-0.2985840E+01 (-0.1243551E+00)
number of electron 674.0000009 magnetization 34.7419631
augmentation part 200.4338914 magnetization 23.4106736
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.665169 electrons x Angstroem
Tr[quadrupol] -14390.761292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012944 eV
added-field ion interaction 39.313828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67734E+00 rms(broyden)= 0.67733E+00
rms(prec ) = 0.77333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.4989 2.4989 1.2047 1.2047 0.6749 0.6749 0.5733 0.5733 0.3893 0.3893
0.1255 0.3295 0.2526 0.2318 0.1852 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.95315475
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402760.89785601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.53583568
PAW double counting = 62153.61123987 -60531.50671179
entropy T*S EENTRO = -0.01816066
eigenvalues EBANDS = -2526.89711406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23596778 eV
energy without entropy = -400.21780712 energy(sigma->0) = -400.22991423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.2821395E+01 (-0.9701167E-01)
number of electron 674.0000009 magnetization 29.2031666
augmentation part 200.3188475 magnetization 19.0194164
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.572480 electrons x Angstroem
Tr[quadrupol] -14391.412212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009588 eV
added-field ion interaction 25.295290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57262E+00 rms(broyden)= 0.57261E+00
rms(prec ) = 0.64711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
4.0538 2.3357 1.4086 1.4086 0.6782 0.6782 0.6738 0.6738 0.3950 0.3950
0.4268 0.1255 0.2954 0.2564 0.2300 0.1854 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.93797262
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402787.11134913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44479124
PAW double counting = 62073.71869590 -60451.18174167
entropy T*S EENTRO = -0.01407034
eigenvalues EBANDS = -2487.83530623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.05736316 eV
energy without entropy = -403.04329282 energy(sigma->0) = -403.05267305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) :-0.4179097E+01 (-0.2025063E+00)
number of electron 674.0000009 magnetization 26.0949338
augmentation part 200.0833072 magnetization 18.2594800
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.300511 electrons x Angstroem
Tr[quadrupol] -14393.762446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002642 eV
added-field ion interaction 13.278200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68406E+00 rms(broyden)= 0.68404E+00
rms(prec ) = 0.80385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
4.7157 2.4515 1.4634 1.4634 0.6843 0.6843 0.6678 0.6678 0.5054 0.3936
0.3936 0.1255 0.2991 0.2606 0.2318 0.2199 0.1852 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.92782913
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402840.09609441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39830055
PAW double counting = 61946.92872100 -60323.81405147
entropy T*S EENTRO = -0.02518346
eigenvalues EBANDS = -2424.53962555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23645975 eV
energy without entropy = -407.21127629 energy(sigma->0) = -407.22806526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.1519366E+01 (-0.5892180E-01)
number of electron 674.0000009 magnetization 25.5330524
augmentation part 199.9739083 magnetization 19.1773720
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.100643 electrons x Angstroem
Tr[quadrupol] -14395.585089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 3.846388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67838E+00 rms(broyden)= 0.67837E+00
rms(prec ) = 0.80381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
4.6841 2.4256 1.4555 1.4555 0.6835 0.6835 0.6716 0.6716 0.5040 0.3938
0.3938 0.1255 0.3010 0.2606 0.2350 0.2260 0.1853 0.1965 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.49836287
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402875.87762335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27778689
PAW double counting = 61862.68090713 -60239.20590410
entropy T*S EENTRO = -0.02327541
eigenvalues EBANDS = -2380.08972440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75582595 eV
energy without entropy = -408.73255053 energy(sigma->0) = -408.74806748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.7152823E-01 (-0.4272434E-02)
number of electron 674.0000009 magnetization 25.4059436
augmentation part 199.9601432 magnetization 19.2946351
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.085664 electrons x Angstroem
Tr[quadrupol] -14396.233667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 6.852177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64004E+00 rms(broyden)= 0.64004E+00
rms(prec ) = 0.74923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
4.6781 2.4189 1.4521 1.4521 0.6837 0.6837 0.6729 0.6729 0.5134 0.3937
0.3937 0.2768 0.1255 0.3015 0.2623 0.2372 0.2273 0.1852 0.1970 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.50423276
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402883.38271720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23107933
PAW double counting = 61846.34558083 -60222.80705125
entropy T*S EENTRO = -0.02340119
eigenvalues EBANDS = -2375.67872190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82735417 eV
energy without entropy = -408.80395299 energy(sigma->0) = -408.81955378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10947
total energy-change (2. order) :-0.1033885E+00 (-0.1270313E-02)
number of electron 674.0000009 magnetization 24.5557112
augmentation part 199.9566696 magnetization 18.5053752
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.101413 electrons x Angstroem
Tr[quadrupol] -14396.499905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction 10.229912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62387E+00 rms(broyden)= 0.62387E+00
rms(prec ) = 0.72342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
4.7033 2.4135 1.4532 1.4532 0.6821 0.6821 0.6840 0.6840 0.4133 0.4133
0.4909 0.3939 0.3939 0.1255 0.3046 0.2626 0.2444 0.2289 0.1852 0.1974
0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88188209
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402884.91691929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12118024
PAW double counting = 61843.47219591 -60219.92856377
entropy T*S EENTRO = -0.02369326
eigenvalues EBANDS = -2377.52046901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93074265 eV
energy without entropy = -408.90704939 energy(sigma->0) = -408.92284490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11206
total energy-change (2. order) :-0.4607284E+00 (-0.2625538E-02)
number of electron 674.0000009 magnetization 25.9892428
augmentation part 199.9553275 magnetization 20.4256826
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.060104 electrons x Angstroem
Tr[quadrupol] -14396.570372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 6.600946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70065E+00 rms(broyden)= 0.70065E+00
rms(prec ) = 0.83574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
4.5860 2.3554 1.9478 1.4134 1.4134 0.6875 0.6875 0.6926 0.6926 0.5065
0.5065 0.3913 0.3913 0.4283 0.1255 0.3088 0.2556 0.2518 0.2292 0.1853
0.1968 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25311106
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402888.13566012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74761891
PAW double counting = 61829.02308518 -60205.51388338
entropy T*S EENTRO = -0.01932052
eigenvalues EBANDS = -2370.73006664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39147106 eV
energy without entropy = -409.37215054 energy(sigma->0) = -409.38503089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) : 0.9140755E+00 (-0.5146233E-02)
number of electron 674.0000009 magnetization 28.1005610
augmentation part 199.9605765 magnetization 21.7211406
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.096795 electrons x Angstroem
Tr[quadrupol] -14396.221166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 7.453703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62793E+00 rms(broyden)= 0.62793E+00
rms(prec ) = 0.72952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
4.6871 3.4537 2.3824 1.3907 1.3907 0.6934 0.6934 0.6929 0.6929 0.5978
0.5978 0.5017 0.3914 0.3914 0.1255 0.3001 0.3001 0.2558 0.2558 0.2293
0.1854 0.1963 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10569952
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402884.10312687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58245586
PAW double counting = 61852.42421323 -60228.92007623
entropy T*S EENTRO = -0.02448420
eigenvalues EBANDS = -2375.52572130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47739556 eV
energy without entropy = -408.45291135 energy(sigma->0) = -408.46923416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13385
total energy-change (2. order) : 0.5415263E+00 (-0.1150932E-01)
number of electron 674.0000009 magnetization 31.0464140
augmentation part 199.9785729 magnetization 23.3563173
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.183880 electrons x Angstroem
Tr[quadrupol] -14395.483047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 11.416549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52374E+00 rms(broyden)= 0.52373E+00
rms(prec ) = 0.57911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
5.8628 5.4069 2.4398 1.4098 1.4098 0.8323 0.8323 0.6868 0.6868 0.6734
0.6734 0.5841 0.3900 0.3900 0.3304 0.3304 0.1255 0.2912 0.2543 0.2419
0.2292 0.1853 0.1963 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06783115
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402877.97767013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08003888
PAW double counting = 61868.83286858 -60245.28273210
entropy T*S EENTRO = -0.02032786
eigenvalues EBANDS = -2385.61952216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.93586921 eV
energy without entropy = -407.91554135 energy(sigma->0) = -407.92909326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14823
total energy-change (2. order) : 0.3412628E-01 (-0.1581800E-01)
number of electron 674.0000009 magnetization 35.4765830
augmentation part 199.9840022 magnetization 26.3456765
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.222824 electrons x Angstroem
Tr[quadrupol] -14394.845366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001453 eV
added-field ion interaction 10.510388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56734E+00 rms(broyden)= 0.56733E+00
rms(prec ) = 0.60065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
7.9688 5.4378 2.4644 1.4283 1.4283 0.9190 0.9190 0.6867 0.6867 0.6724
0.6724 0.5606 0.3903 0.3903 0.3546 0.3546 0.1255 0.3023 0.2520 0.2473
0.2292 0.1966 0.1853 0.1652 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.16120633
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402876.15405103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49547314
PAW double counting = 61868.18090263 -60244.63808469
entropy T*S EENTRO = -0.00790775
eigenvalues EBANDS = -2386.92292600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90174293 eV
energy without entropy = -407.89383518 energy(sigma->0) = -407.89910701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14895
total energy-change (2. order) : 0.7659801E+00 (-0.1650719E-01)
number of electron 674.0000009 magnetization 26.1288109
augmentation part 199.9642438 magnetization 15.9066559
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.329210 electrons x Angstroem
Tr[quadrupol] -14393.601008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction 13.564054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66239E+00 rms(broyden)= 0.66238E+00
rms(prec ) = 0.66791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
6.9391 2.7785 2.3697 1.2255 1.4324 1.4324 0.8658 0.8658 0.6869 0.6869
0.6561 0.6561 0.6483 0.3900 0.3900 0.1255 0.3499 0.3499 0.3049 0.2509
0.2509 0.2293 0.1853 0.1955 0.1992 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21315380
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402867.19871962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66023548
PAW double counting = 61904.61748589 -60281.26031114
entropy T*S EENTRO = -0.00678434
eigenvalues EBANDS = -2399.14446732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13576283 eV
energy without entropy = -407.12897849 energy(sigma->0) = -407.13350139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16145
total energy-change (2. order) :-0.3288439E+01 (-0.7640420E-01)
number of electron 674.0000009 magnetization 19.5976338
augmentation part 199.9267169 magnetization 12.1768786
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.041924 electrons x Angstroem
Tr[quadrupol] -14397.421734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.352080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55805E+00 rms(broyden)= 0.55803E+00
rms(prec ) = 0.60244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
8.7956 2.2233 2.2233 2.2915 1.5199 1.5199 0.9251 0.9251 0.6859 0.6859
0.6378 0.6378 0.6566 0.4969 0.3903 0.3903 0.1255 0.3400 0.3147 0.2763
0.2498 0.2489 0.2292 0.1853 0.1964 0.1925 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30013968
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402916.03208955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12503986
PAW double counting = 61801.62632685 -60177.99019724
entropy T*S EENTRO = -0.01694468
eigenvalues EBANDS = -2335.42012149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42420214 eV
energy without entropy = -410.40725746 energy(sigma->0) = -410.41855391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16348
total energy-change (2. order) :-0.2178194E+01 (-0.7898871E-01)
number of electron 674.0000009 magnetization 19.3891364
augmentation part 199.1121468 magnetization 14.9515039
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.370178 electrons x Angstroem
Tr[quadrupol] -14402.028182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004009 eV
added-field ion interaction -9.729673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98998E+00 rms(broyden)= 0.98813E+00
rms(prec ) = 0.11250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
8.7882 2.2592 2.2592 2.3080 1.5177 1.5177 0.9304 0.9304 0.6858 0.6858
0.6619 0.6350 0.6350 0.4934 0.3904 0.3904 0.3423 0.1255 0.3122 0.2781
0.2493 0.2493 0.2292 0.1853 0.1964 0.1928 0.1644 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91858941
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402980.81178529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63967799
PAW double counting = 61742.75306461 -60119.18035526
entropy T*S EENTRO = -0.02722683
eigenvalues EBANDS = -2262.87800543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60239636 eV
energy without entropy = -412.57516953 energy(sigma->0) = -412.59332075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) : 0.7596298E+00 (-0.4332341E-02)
number of electron 674.0000009 magnetization 19.3433943
augmentation part 199.5315257 magnetization 13.9799779
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.261000 electrons x Angstroem
Tr[quadrupol] -14401.091355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction -17.762200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76416E+00 rms(broyden)= 0.76334E+00
rms(prec ) = 0.81479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
8.8073 2.2236 2.2236 2.3114 1.5129 1.5129 0.9456 0.9456 0.6857 0.6857
0.6607 0.6337 0.6337 0.4897 0.3904 0.3904 0.3414 0.1255 0.3124 0.2781
0.2495 0.2495 0.2293 0.1853 0.1964 0.1928 0.1644 0.0484 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.88807847
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402964.45237704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99231697
PAW double counting = 61720.15737775 -60096.51130754
entropy T*S EENTRO = -0.02446004
eigenvalues EBANDS = -2270.87603961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84276659 eV
energy without entropy = -411.81830655 energy(sigma->0) = -411.83461325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.4994034E+00 (-0.6428208E-03)
number of electron 674.0000009 magnetization 16.9619374
augmentation part 199.5376320 magnetization 11.6576514
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.218478 electrons x Angstroem
Tr[quadrupol] -14400.892183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -19.431378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75733E+00 rms(broyden)= 0.75729E+00
rms(prec ) = 0.81097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9737
9.1189 2.5486 2.5486 2.3011 1.5177 1.5177 0.9628 0.9628 0.6868 0.6868
0.6495 0.6495 0.6008 0.4920 0.3906 0.3906 0.2847 0.2847 0.3265 0.3202
0.1255 0.2767 0.2521 0.2477 0.2293 0.1853 0.1964 0.1913 0.1644 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21949667
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402963.28102587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49236675
PAW double counting = 61721.89703907 -60098.24232723
entropy T*S EENTRO = -0.02453696
eigenvalues EBANDS = -2270.38682687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34217002 eV
energy without entropy = -412.31763305 energy(sigma->0) = -412.33399103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14363
total energy-change (2. order) :-0.8786272E+00 (-0.1066298E-01)
number of electron 674.0000009 magnetization 6.6806615
augmentation part 199.5266226 magnetization 2.5255925
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.338080 electrons x Angstroem
Tr[quadrupol] -14400.854205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003344 eV
added-field ion interaction -33.094801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72539E+00 rms(broyden)= 0.72538E+00
rms(prec ) = 0.79879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
12.1403 3.1008 3.1008 2.2926 1.4733 1.4733 1.0134 1.0134 0.6835 0.6835
0.5478 0.5478 0.6670 0.5952 0.5952 0.5054 0.3913 0.3913 0.3745 0.1255
0.2957 0.2793 0.2569 0.2569 0.2417 0.2304 0.1643 0.1964 0.1853 0.1877
0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.55412650
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402964.34741538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67957950
PAW double counting = 61727.68054754 -60104.28586625
entropy T*S EENTRO = -0.01688699
eigenvalues EBANDS = -2255.46852659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22079723 eV
energy without entropy = -413.20391025 energy(sigma->0) = -413.21516824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16985
total energy-change (2. order) :-0.1455209E+01 (-0.7945843E-01)
number of electron 674.0000009 magnetization 5.2338721
augmentation part 199.5858856 magnetization 3.5047270
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.621091 electrons x Angstroem
Tr[quadrupol] -14403.149068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011285 eV
added-field ion interaction -60.798859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51245E+00 rms(broyden)= 0.51244E+00
rms(prec ) = 0.62958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
12.6215 3.1417 3.1417 2.2535 1.4737 1.4737 0.9856 0.9856 0.6825 0.6825
0.5907 0.5907 0.6839 0.6000 0.6000 0.5004 0.3909 0.3909 0.3622 0.1255
0.3015 0.2788 0.2343 0.2343 0.2493 0.2493 0.2290 0.1853 0.1962 0.1905
0.1643 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.84212623
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402980.08700804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38999716
PAW double counting = 61656.26045537 -60032.93082316
entropy T*S EENTRO = 0.01899158
eigenvalues EBANDS = -2212.15338996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67600639 eV
energy without entropy = -414.69499797 energy(sigma->0) = -414.68233691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12983
total energy-change (2. order) :-0.8468511E-01 (-0.4129732E-02)
number of electron 674.0000009 magnetization 5.5238285
augmentation part 199.6069093 magnetization 3.9978543
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.604436 electrons x Angstroem
Tr[quadrupol] -14403.339440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010688 eV
added-field ion interaction -59.168537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45914E+00 rms(broyden)= 0.45914E+00
rms(prec ) = 0.56293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
12.8093 3.2178 3.2178 2.1932 1.5043 1.5043 0.9345 0.9345 0.6594 0.6594
0.6823 0.6823 0.6425 0.6425 0.6629 0.4871 0.3912 0.3912 0.3628 0.3628
0.3614 0.1255 0.2907 0.2907 0.2582 0.2582 0.2429 0.2301 0.1643 0.1964
0.1853 0.1885 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.47304603
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402970.91672379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11685094
PAW double counting = 61677.39226537 -60054.28281009
entropy T*S EENTRO = 0.01503432
eigenvalues EBANDS = -2222.54199871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76069149 eV
energy without entropy = -414.77572582 energy(sigma->0) = -414.76570294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.5427296E-01 (-0.1231413E-02)
number of electron 674.0000009 magnetization 5.5496985
augmentation part 199.6191375 magnetization 4.0295355
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.560093 electrons x Angstroem
Tr[quadrupol] -14403.120891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009177 eV
added-field ion interaction -54.827751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43638E+00 rms(broyden)= 0.43638E+00
rms(prec ) = 0.53266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
15.0339 3.3774 3.3774 1.7850 1.7415 1.7415 1.1921 1.1921 0.8707 0.8707
0.6858 0.6858 0.5637 0.5637 0.6253 0.5318 0.5318 0.3923 0.3923 0.4180
0.4180 0.1255 0.2948 0.2948 0.2645 0.2645 0.2446 0.2298 0.1643 0.1964
0.1853 0.1881 0.1831 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.81534204
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402959.99041072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92428352
PAW double counting = 61708.84966754 -60086.00905396
entropy T*S EENTRO = 0.01535549
eigenvalues EBANDS = -2237.40379281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81496446 eV
energy without entropy = -414.83031995 energy(sigma->0) = -414.82008295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14990
total energy-change (2. order) :-0.5655055E-01 (-0.1105891E-01)
number of electron 674.0000009 magnetization 4.2049602
augmentation part 199.7776207 magnetization 2.9139502
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.396323 electrons x Angstroem
Tr[quadrupol] -14402.464677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004595 eV
added-field ion interaction -36.431286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35924E+00 rms(broyden)= 0.35916E+00
rms(prec ) = 0.40825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
17.3142 3.3284 3.3284 1.9996 1.9996 1.4152 1.2497 1.2497 0.9434 0.9434
0.6846 0.6846 0.5659 0.5659 0.6170 0.5310 0.5310 0.3924 0.3924 0.4422
0.4422 0.3477 0.1255 0.2902 0.2902 0.2739 0.2639 0.2448 0.2298 0.1964
0.1853 0.1888 0.1643 0.1731 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.21638933
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402911.06983334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26824887
PAW double counting = 61780.98938871 -60159.04389234
entropy T*S EENTRO = 0.01024353
eigenvalues EBANDS = -2303.22570420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87151500 eV
energy without entropy = -414.88175853 energy(sigma->0) = -414.87492951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14535
total energy-change (2. order) :-0.3569883E+00 (-0.6642089E-02)
number of electron 674.0000009 magnetization 4.1870166
augmentation part 200.1761903 magnetization 3.8308794
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.295304 electrons x Angstroem
Tr[quadrupol] -14402.409587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002551 eV
added-field ion interaction -25.383150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58205E+00 rms(broyden)= 0.58072E+00
rms(prec ) = 0.62058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
17.6026 3.3271 3.3271 2.0255 2.0255 1.4567 1.0696 1.0696 1.0638 1.0638
0.6858 0.6858 0.5295 0.5295 0.5686 0.5686 0.5865 0.5865 0.3917 0.3917
0.4345 0.3583 0.1255 0.2991 0.2696 0.2623 0.2623 0.2416 0.2335 0.2255
0.1964 0.1853 0.1888 0.1643 0.1745 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.26656983
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402881.08797478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78660713
PAW double counting = 61789.14489869 -60167.54724981
entropy T*S EENTRO = 0.00184107
eigenvalues EBANDS = -2343.77683986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22850329 eV
energy without entropy = -415.23034436 energy(sigma->0) = -415.22911698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13189
total energy-change (2. order) :-0.2576385E+00 (-0.6313341E-02)
number of electron 674.0000009 magnetization 3.8827157
augmentation part 200.1454606 magnetization 3.4875221
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.304707 electrons x Angstroem
Tr[quadrupol] -14403.126482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002716 eV
added-field ion interaction -25.282255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56381E+00 rms(broyden)= 0.56375E+00
rms(prec ) = 0.66205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
17.7540 3.3252 3.3252 2.0711 2.0711 1.4711 1.1049 1.1049 0.9984 0.9984
0.6879 0.6879 0.6140 0.6140 0.4636 0.4636 0.5456 0.5456 0.4869 0.3910
0.3910 0.3291 0.3291 0.1255 0.3188 0.3188 0.2720 0.2618 0.2618 0.2448
0.2299 0.1964 0.1853 0.1888 0.1643 0.1722 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36730004
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402896.81593788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75870839
PAW double counting = 61788.78171991 -60167.10977340
entropy T*S EENTRO = 0.00162961
eigenvalues EBANDS = -2328.45343292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48614180 eV
energy without entropy = -415.48777141 energy(sigma->0) = -415.48668501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) : 0.1528959E+00 (-0.2543715E-02)
number of electron 674.0000009 magnetization 3.2357538
augmentation part 200.1401829 magnetization 2.9126332
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.330145 electrons x Angstroem
Tr[quadrupol] -14403.556679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003189 eV
added-field ion interaction -26.407928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55975E+00 rms(broyden)= 0.55975E+00
rms(prec ) = 0.68875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
17.9735 3.3119 3.3119 2.1030 2.1030 1.4649 1.1029 1.1029 0.9170 0.9170
0.7031 0.7031 0.6742 0.6742 0.4627 0.4627 0.4920 0.4920 0.5188 0.5188
0.4976 0.3928 0.3928 0.3375 0.1255 0.3013 0.2717 0.2717 0.2650 0.2440
0.2303 0.2215 0.1964 0.1853 0.1888 0.1643 0.1727 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.24115402
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402904.24268350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02620596
PAW double counting = 61784.65617570 -60162.94934435
entropy T*S EENTRO = 0.00092994
eigenvalues EBANDS = -2320.04932811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33324590 eV
energy without entropy = -415.33417584 energy(sigma->0) = -415.33355588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) : 0.3952843E-01 (-0.1516389E-02)
number of electron 674.0000009 magnetization 2.3384407
augmentation part 200.1467982 magnetization 2.1846943
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.358764 electrons x Angstroem
Tr[quadrupol] -14403.772731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003765 eV
added-field ion interaction -28.697067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54393E+00 rms(broyden)= 0.54393E+00
rms(prec ) = 0.68209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
18.3387 3.2852 3.2852 2.1154 2.1154 1.4619 1.0985 1.0985 0.8569 0.8569
0.9553 0.9553 0.6847 0.6847 0.5346 0.5346 0.5872 0.5872 0.5368 0.5368
0.3919 0.3919 0.4167 0.3619 0.1255 0.2974 0.2769 0.2769 0.2668 0.2493
0.2467 0.2297 0.1853 0.1963 0.1996 0.1888 0.1643 0.1718 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.95143864
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402906.02831532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09471858
PAW double counting = 61780.88243977 -60159.19202917
entropy T*S EENTRO = 0.00105954
eigenvalues EBANDS = -2315.98667395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29371747 eV
energy without entropy = -415.29477701 energy(sigma->0) = -415.29407065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11978
total energy-change (2. order) :-0.8238654E-01 (-0.1970820E-02)
number of electron 674.0000009 magnetization 0.9818132
augmentation part 200.1509665 magnetization 1.0469927
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.404563 electrons x Angstroem
Tr[quadrupol] -14403.904517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004788 eV
added-field ion interaction -32.360528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49512E+00 rms(broyden)= 0.49512E+00
rms(prec ) = 0.62146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
19.3233 3.1588 3.1588 2.1989 2.1989 1.4346 1.2877 1.2877 1.1304 1.1304
0.9469 0.9469 0.6859 0.6859 0.6329 0.6329 0.5172 0.5172 0.5596 0.5596
0.3915 0.3915 0.4240 0.3384 0.3384 0.3072 0.3072 0.1255 0.2728 0.2584
0.2492 0.2459 0.2298 0.1964 0.1853 0.1888 0.1158 0.1643 0.1735 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.28695480
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402906.80324818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98741672
PAW double counting = 61780.11536175 -60158.45949864
entropy T*S EENTRO = 0.00124048
eigenvalues EBANDS = -2311.48797538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37610401 eV
energy without entropy = -415.37734448 energy(sigma->0) = -415.37651750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13316
total energy-change (2. order) :-0.2232228E+00 (-0.5646419E-02)
number of electron 674.0000009 magnetization -0.0603393
augmentation part 200.1415474 magnetization 0.2692047
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.477371 electrons x Angstroem
Tr[quadrupol] -14403.965191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006667 eV
added-field ion interaction -38.184292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38103E+00 rms(broyden)= 0.38103E+00
rms(prec ) = 0.47352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
20.9154 3.0818 3.0818 2.4417 2.4417 1.4410 1.4410 1.3401 1.1625 1.1625
0.9459 0.9459 0.6865 0.6865 0.6153 0.6153 0.5898 0.5898 0.5119 0.5119
0.5548 0.3916 0.3916 0.3952 0.3952 0.1255 0.2999 0.2999 0.2962 0.2742
0.2636 0.2446 0.2297 0.2358 0.1964 0.1853 0.1888 0.1158 0.1643 0.1731
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.46131208
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402906.75253573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69510958
PAW double counting = 61794.94984196 -60173.38590249
entropy T*S EENTRO = 0.00352164
eigenvalues EBANDS = -2305.55431825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59932678 eV
energy without entropy = -415.60284841 energy(sigma->0) = -415.60050065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12343
total energy-change (2. order) :-0.2915865E+00 (-0.3291763E-02)
number of electron 674.0000009 magnetization -0.4850256
augmentation part 200.1437428 magnetization 0.0138406
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.513501 electrons x Angstroem
Tr[quadrupol] -14404.141088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007714 eV
added-field ion interaction -38.010162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32857E+00 rms(broyden)= 0.32857E+00
rms(prec ) = 0.41752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
21.7681 3.0908 3.0908 2.5308 2.5308 1.5008 1.5008 1.1663 1.1663 1.3208
0.9621 0.9621 0.6889 0.6889 0.7341 0.7341 0.5086 0.5086 0.6019 0.5472
0.5472 0.4889 0.3920 0.3920 0.3802 0.3802 0.1255 0.2932 0.2932 0.2919
0.2734 0.2588 0.2452 0.2298 0.2367 0.1964 0.1853 0.1888 0.1158 0.1643
0.1728 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.63439450
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402901.83663188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34768812
PAW double counting = 61802.62183189 -60181.11415508
entropy T*S EENTRO = 0.00554891
eigenvalues EBANDS = -2310.53323416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89091326 eV
energy without entropy = -415.89646216 energy(sigma->0) = -415.89276289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.1047111E+00 (-0.1085352E-02)
number of electron 674.0000009 magnetization -0.3877295
augmentation part 200.1508190 magnetization 0.1386008
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.522535 electrons x Angstroem
Tr[quadrupol] -14404.036655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007988 eV
added-field ion interaction -37.119801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28759E+00 rms(broyden)= 0.28759E+00
rms(prec ) = 0.36626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
22.2287 3.1165 3.1165 2.5501 2.5501 1.4960 1.4960 1.3786 1.1846 1.1846
1.0239 1.0239 0.8462 0.8462 0.6884 0.6884 0.5088 0.5088 0.6164 0.5471
0.5471 0.5537 0.3918 0.3918 0.3762 0.3762 0.1255 0.3044 0.3044 0.3090
0.2767 0.2637 0.2637 0.2444 0.2296 0.2333 0.1964 0.1853 0.1888 0.1158
0.1643 0.1728 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.52448165
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402894.33549523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16426693
PAW double counting = 61802.16146050 -60180.68467666
entropy T*S EENTRO = 0.00621951
eigenvalues EBANDS = -2318.81552555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99562440 eV
energy without entropy = -416.00184391 energy(sigma->0) = -415.99769757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.7023678E-01 (-0.7110833E-03)
number of electron 674.0000009 magnetization -0.1453089
augmentation part 200.1592732 magnetization 0.3068892
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.514397 electrons x Angstroem
Tr[quadrupol] -14403.649949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007741 eV
added-field ion interaction -35.006906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23333E+00 rms(broyden)= 0.23333E+00
rms(prec ) = 0.29363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
22.1594 3.1420 3.1420 2.5463 2.5463 1.4475 1.4041 1.4041 1.1999 1.1999
1.1250 1.1250 0.9034 0.9034 0.6874 0.6874 0.5100 0.5100 0.5466 0.5466
0.5466 0.5466 0.5157 0.3915 0.3915 0.3754 0.3754 0.1255 0.2979 0.2979
0.2870 0.2870 0.2681 0.2493 0.2466 0.2298 0.2351 0.1964 0.1853 0.1888
0.1158 0.1643 0.1728 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.63762345
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402883.11331418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00455812
PAW double counting = 61801.64618603 -60180.19686041
entropy T*S EENTRO = 0.00487059
eigenvalues EBANDS = -2332.03256921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06586117 eV
energy without entropy = -416.07073176 energy(sigma->0) = -416.06748470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.8410026E-01 (-0.1967237E-03)
number of electron 674.0000009 magnetization 2.0954742
augmentation part 200.1622018 magnetization 2.4742000
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.500066 electrons x Angstroem
Tr[quadrupol] -14403.331046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007316 eV
added-field ion interaction -34.031627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20916E+00 rms(broyden)= 0.20916E+00
rms(prec ) = 0.26302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
19.7784 3.1982 3.1982 3.0026 1.9922 1.6195 1.6195 0.9835 0.9835 0.9774
0.9774 0.7926 0.7926 0.4303 0.4303 0.5790 0.5790 0.6096 0.6096 0.5691
0.5691 0.0910 0.1191 0.3881 0.3881 0.3647 0.1652 0.1663 0.1717 0.1856
0.1897 0.1959 0.2943 0.2899 0.2775 0.2775 0.2523 0.2453 0.2317 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.61332792
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402876.51639774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88452760
PAW double counting = 61802.30305357 -60180.86074312
entropy T*S EENTRO = 0.00376338
eigenvalues EBANDS = -2339.56113748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14996143 eV
energy without entropy = -416.15372481 energy(sigma->0) = -416.15121589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15959
total energy-change (2. order) : 0.6387721E-01 (-0.5415963E-02)
number of electron 674.0000009 magnetization 0.9204563
augmentation part 200.1738130 magnetization 0.7230281
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.352127 electrons x Angstroem
Tr[quadrupol] -14401.367534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003627 eV
added-field ion interaction -16.609515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10882E+00 rms(broyden)= 0.10881E+00
rms(prec ) = 0.13152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
20.7661 3.2917 3.2917 3.0714 2.1807 1.6228 1.6228 0.9676 0.9676 0.9568
0.9568 0.8774 0.8774 0.4757 0.4757 0.5729 0.5729 0.6075 0.6075 0.5490
0.5490 0.4745 0.0867 0.3673 0.3673 0.1175 0.3264 0.2885 0.2829 0.2829
0.1655 0.1663 0.1720 0.1856 0.1905 0.1957 0.2330 0.2330 0.2439 0.2514
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03912876
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402829.13312560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77421275
PAW double counting = 61830.43226380 -60209.12230199
entropy T*S EENTRO = 0.00053866
eigenvalues EBANDS = -2404.06044504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08608422 eV
energy without entropy = -416.08662288 energy(sigma->0) = -416.08626378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12853
total energy-change (2. order) :-0.2400225E+00 (-0.1260429E-02)
number of electron 674.0000009 magnetization -0.1985484
augmentation part 200.1921845 magnetization -0.2105252
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.371817 electrons x Angstroem
Tr[quadrupol] -14401.266003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004044 eV
added-field ion interaction -18.647631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85692E-01 rms(broyden)= 0.85691E-01
rms(prec ) = 0.10595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
21.8135 3.3304 3.3304 3.1955 2.3432 1.7191 1.7191 0.9660 0.9660 1.0249
1.0249 0.9810 0.9810 0.4874 0.4874 0.5644 0.5644 0.6192 0.6192 0.5835
0.5720 0.5720 0.0868 0.4105 0.3653 0.3653 0.1184 0.3227 0.2955 0.2757
0.2757 0.1657 0.1663 0.1719 0.1856 0.1903 0.1958 0.2635 0.2527 0.2448
0.2330 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.00059509
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402822.56048038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44523803
PAW double counting = 61812.88959088 -60191.56434000
entropy T*S EENTRO = 0.00027306
eigenvalues EBANDS = -2408.52062789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32610677 eV
energy without entropy = -416.32637983 energy(sigma->0) = -416.32619779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13410
total energy-change (2. order) :-0.1662158E+00 (-0.1511529E-02)
number of electron 674.0000009 magnetization -0.2881174
augmentation part 200.2127867 magnetization -0.1242338
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.371831 electrons x Angstroem
Tr[quadrupol] -14401.004231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004045 eV
added-field ion interaction -16.429490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10798E+00 rms(broyden)= 0.10798E+00
rms(prec ) = 0.12560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
22.0065 3.3269 3.3269 3.2427 2.2702 1.7313 1.7313 1.2017 1.2017 0.9712
0.9712 0.9096 0.9096 0.5017 0.5017 0.5750 0.5750 0.6417 0.6417 0.5709
0.5709 0.5761 0.0860 0.3651 0.3651 0.3830 0.3762 0.1198 0.3076 0.2874
0.2874 0.2842 0.1663 0.1672 0.1714 0.1855 0.1902 0.1958 0.2600 0.2514
0.2444 0.2322 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.21873626
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402809.38543054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16764773
PAW double counting = 61797.31114557 -60176.00617561
entropy T*S EENTRO = 0.00126760
eigenvalues EBANDS = -2423.78315801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49232257 eV
energy without entropy = -416.49359017 energy(sigma->0) = -416.49274510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.7325699E-01 (-0.2078392E-03)
number of electron 674.0000009 magnetization -0.2857914
augmentation part 200.2167465 magnetization -0.1032569
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.351684 electrons x Angstroem
Tr[quadrupol] -14400.679678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003618 eV
added-field ion interaction -14.490025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10739E+00 rms(broyden)= 0.10739E+00
rms(prec ) = 0.13166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
22.2668 3.3121 3.3121 3.1627 2.0478 1.7520 1.7520 1.5708 1.5708 0.9298
0.9298 0.9015 0.9015 0.4953 0.4953 0.7422 0.7422 0.5988 0.5988 0.5758
0.5758 0.5699 0.5699 0.4868 0.0859 0.3660 0.3660 0.1184 0.3426 0.2931
0.2847 0.2847 0.1662 0.1669 0.1716 0.1855 0.1902 0.1958 0.2728 0.2323
0.2328 0.2444 0.2508 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.15862719
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402801.59659082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07798643
PAW double counting = 61798.19674618 -60176.92449678
entropy T*S EENTRO = 0.00143311
eigenvalues EBANDS = -2433.46292931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56557956 eV
energy without entropy = -416.56701268 energy(sigma->0) = -416.56605727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.7939372E-01 (-0.3967646E-03)
number of electron 674.0000009 magnetization -0.4389708
augmentation part 200.2068326 magnetization -0.2512010
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.346922 electrons x Angstroem
Tr[quadrupol] -14400.324641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003521 eV
added-field ion interaction -14.293816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85754E-01 rms(broyden)= 0.85754E-01
rms(prec ) = 0.10203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
18.1810 3.0332 3.0332 2.9114 2.2384 1.7265 1.5875 1.5875 0.9647 0.9647
0.6310 0.6310 0.8933 0.4296 0.4296 0.6822 0.6822 0.7071 0.5929 0.5457
0.0690 0.1085 0.4330 0.3974 0.3974 0.3767 0.3075 0.3055 0.3055 0.1637
0.1665 0.1714 0.2112 0.1963 0.1898 0.2703 0.2337 0.2528 0.2478 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.35493371
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402797.84081005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00753394
PAW double counting = 61803.58063353 -60182.31820331
entropy T*S EENTRO = 0.00149220
eigenvalues EBANDS = -2437.41419776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64497328 eV
energy without entropy = -416.64646548 energy(sigma->0) = -416.64547068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.8385538E-01 (-0.3744753E-03)
number of electron 674.0000009 magnetization -0.4385602
augmentation part 200.2052122 magnetization -0.2349115
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.335704 electrons x Angstroem
Tr[quadrupol] -14399.843013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003297 eV
added-field ion interaction -13.831604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69690E-01 rms(broyden)= 0.69690E-01
rms(prec ) = 0.77965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
19.1132 3.4803 3.0407 3.0407 2.3143 1.9389 1.5092 1.5092 0.9543 0.9543
0.9209 0.9209 0.6104 0.6104 0.7874 0.4445 0.4445 0.7017 0.5888 0.5604
0.0734 0.4536 0.4536 0.1070 0.3816 0.3816 0.3111 0.3111 0.3101 0.2933
0.1633 0.1666 0.1715 0.2109 0.1962 0.1900 0.2653 0.2553 0.2337 0.2441
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.81736959
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402790.59590814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91175484
PAW double counting = 61805.31502088 -60184.07226240
entropy T*S EENTRO = 0.00147920
eigenvalues EBANDS = -2445.08992708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72882865 eV
energy without entropy = -416.73030785 energy(sigma->0) = -416.72932172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.4927982E-01 (-0.2527046E-03)
number of electron 674.0000009 magnetization -0.2438205
augmentation part 200.2013204 magnetization -0.0718546
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.324944 electrons x Angstroem
Tr[quadrupol] -14399.506872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003089 eV
added-field ion interaction -11.449270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61263E-01 rms(broyden)= 0.61263E-01
rms(prec ) = 0.64831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
19.2797 3.9808 3.0990 3.0990 2.3406 2.0563 1.4823 1.4823 1.1432 0.9640
0.9640 0.9900 0.5850 0.5850 0.4649 0.4649 0.7084 0.6621 0.6124 0.5785
0.0729 0.4490 0.4370 0.4370 0.1077 0.3776 0.3776 0.3119 0.3119 0.2984
0.1634 0.1665 0.1716 0.2109 0.1962 0.1900 0.2827 0.2642 0.2336 0.2551
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.19991240
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402783.89437317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84131791
PAW double counting = 61806.66679662 -60185.42343772
entropy T*S EENTRO = 0.00116599
eigenvalues EBANDS = -2454.15313494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77810847 eV
energy without entropy = -416.77927446 energy(sigma->0) = -416.77849713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.6826278E-01 (-0.1592529E-03)
number of electron 674.0000009 magnetization 0.0315843
augmentation part 200.1960109 magnetization 0.1424381
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.314153 electrons x Angstroem
Tr[quadrupol] -14399.255757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002887 eV
added-field ion interaction -8.257125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48762E-01 rms(broyden)= 0.48761E-01
rms(prec ) = 0.50083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
19.1651 4.6309 3.1443 3.1443 2.3943 2.1492 1.4689 1.4689 1.4813 0.9740
0.9740 0.6163 0.6163 0.9301 0.4613 0.4613 0.6955 0.6798 0.6798 0.5922
0.5325 0.5325 0.0728 0.4530 0.1083 0.3759 0.3759 0.3593 0.3097 0.3097
0.2999 0.1633 0.1665 0.1716 0.1900 0.1962 0.2110 0.2744 0.2548 0.2548
0.2336 0.2421 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39225847
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402778.63058363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76966748
PAW double counting = 61810.25189473 -60189.00569075
entropy T*S EENTRO = 0.00068373
eigenvalues EBANDS = -2462.60824571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84637125 eV
energy without entropy = -416.84705498 energy(sigma->0) = -416.84659916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12092
total energy-change (2. order) :-0.7059493E-01 (-0.2591802E-03)
number of electron 674.0000009 magnetization 0.1758288
augmentation part 200.1882056 magnetization 0.2092076
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.310129 electrons x Angstroem
Tr[quadrupol] -14398.928120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002814 eV
added-field ion interaction -7.226045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39592E-01 rms(broyden)= 0.39591E-01
rms(prec ) = 0.41498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
19.1188 5.4465 3.1652 3.1652 2.4602 2.1719 1.7248 1.4795 1.4795 1.0053
0.9317 0.9317 0.6209 0.6209 0.4638 0.4638 0.7688 0.7688 0.6759 0.6105
0.5830 0.5115 0.0721 0.4459 0.1089 0.4249 0.3771 0.3771 0.3160 0.3142
0.3142 0.2982 0.1634 0.1665 0.1718 0.1899 0.1963 0.2110 0.2716 0.2330
0.2408 0.2437 0.2542 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42341199
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402774.43410048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70802139
PAW double counting = 61814.52882200 -60193.26823755
entropy T*S EENTRO = 0.00035696
eigenvalues EBANDS = -2467.85888492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91696617 eV
energy without entropy = -416.91732313 energy(sigma->0) = -416.91708516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.4296517E-01 (-0.2336994E-03)
number of electron 674.0000009 magnetization 0.1841712
augmentation part 200.1834336 magnetization 0.1670174
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.316202 electrons x Angstroem
Tr[quadrupol] -14397.941899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002925 eV
added-field ion interaction -21.518889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38250E-01 rms(broyden)= 0.38249E-01
rms(prec ) = 0.43120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
11.0012 7.0712 2.7186 2.7186 2.5544 2.1503 1.4031 1.4031 1.5977 0.6948
0.6948 0.8398 0.8398 0.4566 0.4566 0.6878 0.6878 0.6367 0.5282 0.4700
0.4700 0.0776 0.1012 0.3678 0.3678 0.3790 0.3162 0.3162 0.1623 0.1661
0.1720 0.1899 0.2009 0.2876 0.2651 0.2331 0.2551 0.2399 0.2470 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.13045679
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402771.68985501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66750308
PAW double counting = 61815.66625928 -60194.38557702
entropy T*S EENTRO = 0.00028655
eigenvalues EBANDS = -2456.33264946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95993135 eV
energy without entropy = -416.96021789 energy(sigma->0) = -416.96002686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.2822847E-01 (-0.1041618E-03)
number of electron 674.0000009 magnetization 0.1838872
augmentation part 200.1848505 magnetization 0.1501287
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.327196 electrons x Angstroem
Tr[quadrupol] -14397.519429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003132 eV
added-field ion interaction -29.100657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37479E-01 rms(broyden)= 0.37479E-01
rms(prec ) = 0.41033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
11.0136 8.5080 2.6738 2.6738 2.5258 2.3012 1.7677 1.4019 1.4019 0.7088
0.7088 0.8514 0.8514 0.4657 0.4657 0.7080 0.7080 0.6366 0.5438 0.5438
0.0761 0.4609 0.1019 0.4229 0.3609 0.3412 0.3412 0.3167 0.3167 0.1612
0.1661 0.1720 0.1902 0.2007 0.2820 0.2651 0.2324 0.2384 0.2546 0.2463
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.54848238
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402770.92578612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63054584
PAW double counting = 61813.23070367 -60191.94244650
entropy T*S EENTRO = 0.00034091
eigenvalues EBANDS = -2449.51364443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98815982 eV
energy without entropy = -416.98850072 energy(sigma->0) = -416.98827345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.2991560E-01 (-0.5486018E-04)
number of electron 674.0000009 magnetization 0.1381634
augmentation part 200.1842316 magnetization 0.0941263
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.333235 electrons x Angstroem
Tr[quadrupol] -14397.400339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003249 eV
added-field ion interaction -31.626244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34528E-01 rms(broyden)= 0.34528E-01
rms(prec ) = 0.36392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
11.0305 9.0352 2.6643 2.6643 2.4938 2.4032 1.8781 1.3743 1.3743 0.7489
0.7489 0.8992 0.8992 0.8069 0.7148 0.7148 0.4688 0.4688 0.6107 0.5451
0.4334 0.4334 0.0765 0.1013 0.3871 0.3339 0.3339 0.3045 0.3045 0.1595
0.1662 0.1721 0.1905 0.2002 0.3048 0.2754 0.2323 0.2570 0.2570 0.2408
0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.02277778
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402771.10712189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59795072
PAW double counting = 61812.25081743 -60190.95623898
entropy T*S EENTRO = 0.00033736
eigenvalues EBANDS = -2446.81024227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01807541 eV
energy without entropy = -417.01841277 energy(sigma->0) = -417.01818786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.2859294E-01 (-0.7163912E-04)
number of electron 674.0000009 magnetization 0.0996879
augmentation part 200.1839627 magnetization 0.0684830
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.342644 electrons x Angstroem
Tr[quadrupol] -14397.415485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003435 eV
added-field ion interaction -33.541575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24489E-01 rms(broyden)= 0.24489E-01
rms(prec ) = 0.26873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
11.0441 9.2787 2.8242 2.8242 2.4614 2.4614 1.8457 1.3504 1.3504 1.1713
0.7262 0.7262 0.8849 0.8849 0.7266 0.7266 0.4711 0.4711 0.6305 0.5478
0.4711 0.4711 0.0745 0.1020 0.4510 0.3775 0.3503 0.3503 0.1620 0.1661
0.1721 0.1903 0.2000 0.3195 0.3195 0.2970 0.2715 0.2662 0.2543 0.2511
0.2459 0.2373 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.10726098
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402773.09354509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57691978
PAW double counting = 61812.44334128 -60191.15334124
entropy T*S EENTRO = 0.00036234
eigenvalues EBANDS = -2442.91131084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04666835 eV
energy without entropy = -417.04703069 energy(sigma->0) = -417.04678913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.3203383E-01 (-0.6105060E-04)
number of electron 674.0000009 magnetization 0.0422894
augmentation part 200.1829171 magnetization 0.0218069
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.351028 electrons x Angstroem
Tr[quadrupol] -14397.439816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003605 eV
added-field ion interaction -35.409613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15156E-01 rms(broyden)= 0.15155E-01
rms(prec ) = 0.17047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
11.9285 9.3732 3.0073 3.0073 2.5700 2.5700 2.0360 1.6463 1.3198 1.3198
0.6916 0.6916 0.8893 0.8893 0.7700 0.7700 0.4804 0.4804 0.6374 0.6374
0.5070 0.5070 0.4511 0.0747 0.1024 0.4003 0.3481 0.3481 0.3403 0.3212
0.3212 0.1620 0.1660 0.1721 0.1903 0.1993 0.2854 0.2639 0.2575 0.2575
0.2478 0.2452 0.2331 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.23905339
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402775.25531072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55217236
PAW double counting = 61813.04502228 -60191.75912141
entropy T*S EENTRO = 0.00030511
eigenvalues EBANDS = -2438.88446764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07870219 eV
energy without entropy = -417.07900730 energy(sigma->0) = -417.07880389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2910413E-01 (-0.4560700E-04)
number of electron 674.0000009 magnetization -0.0515937
augmentation part 200.1840469 magnetization -0.0587655
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.359837 electrons x Angstroem
Tr[quadrupol] -14397.421194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003788 eV
added-field ion interaction -38.445485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83359E-02 rms(broyden)= 0.83354E-02
rms(prec ) = 0.96288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
11.3008 5.8783 2.9108 2.7340 2.0684 2.0684 1.5686 1.5686 1.0122 1.0122
1.0577 0.7763 0.7763 0.7858 0.7858 0.6290 0.6290 0.5247 0.5247 0.5251
0.5251 0.0948 0.0948 0.3922 0.3638 0.1656 0.1715 0.1902 0.1902 0.3385
0.2820 0.2820 0.3133 0.2882 0.2632 0.2632 0.2492 0.2434 0.2373 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.20299807
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402777.51509882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52536345
PAW double counting = 61812.58331948 -60191.30226402
entropy T*S EENTRO = 0.00036436
eigenvalues EBANDS = -2433.58613328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10780632 eV
energy without entropy = -417.10817068 energy(sigma->0) = -417.10792777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.9045925E-02 (-0.1640490E-04)
number of electron 674.0000009 magnetization -0.0218511
augmentation part 200.1854533 magnetization -0.0115651
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.368321 electrons x Angstroem
Tr[quadrupol] -14397.409880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003969 eV
added-field ion interaction -40.450815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76003E-02 rms(broyden)= 0.76001E-02
rms(prec ) = 0.88163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
11.6773 6.5486 2.9883 2.9883 2.1050 2.1050 1.5768 1.5768 1.0191 1.0191
1.1556 0.7677 0.7677 0.8038 0.8038 0.6400 0.6400 0.5233 0.5233 0.5459
0.5459 0.0949 0.0949 0.3867 0.3867 0.3666 0.1655 0.1715 0.1902 0.1902
0.2839 0.2839 0.3213 0.2621 0.2621 0.2286 0.2373 0.2475 0.2428 0.2908
0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.19748761
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402778.75455961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51028520
PAW double counting = 61810.43974237 -60189.15497927
entropy T*S EENTRO = 0.00037940
eigenvalues EBANDS = -2430.33885238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11685224 eV
energy without entropy = -417.11723164 energy(sigma->0) = -417.11697871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9451
total energy-change (2. order) :-0.4582916E-02 (-0.1209444E-04)
number of electron 674.0000009 magnetization 0.0016420
augmentation part 200.1841483 magnetization 0.0070599
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.371972 electrons x Angstroem
Tr[quadrupol] -14397.707223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004048 eV
added-field ion interaction -35.302699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62257E-02 rms(broyden)= 0.62255E-02
rms(prec ) = 0.77434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1357
12.0556 6.7979 2.9922 2.9922 2.1184 2.1184 1.5814 1.5814 1.0159 1.0159
1.2316 0.8176 0.8176 0.8604 0.8604 0.6684 0.5217 0.5217 0.6223 0.5470
0.5470 0.4699 0.0950 0.0950 0.3986 0.3700 0.3531 0.1654 0.1714 0.1901
0.3220 0.2033 0.2659 0.2659 0.2169 0.2954 0.2845 0.2649 0.2649 0.2462
0.2401 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.34552388
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402779.81003891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50814032
PAW double counting = 61811.00946213 -60189.72427843
entropy T*S EENTRO = 0.00038691
eigenvalues EBANDS = -2434.43427549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12143516 eV
energy without entropy = -417.12182207 energy(sigma->0) = -417.12156413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8080
total energy-change (2. order) :-0.1127050E-02 (-0.3432447E-05)
number of electron 674.0000009 magnetization -0.0121755
augmentation part 200.1832357 magnetization -0.0128027
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.373281 electrons x Angstroem
Tr[quadrupol] -14397.810747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004076 eV
added-field ion interaction -33.199474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54481E-02 rms(broyden)= 0.54480E-02
rms(prec ) = 0.66054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
12.7256 6.8628 4.2693 2.5264 2.1529 2.0475 1.5666 1.5666 1.4724 1.0118
1.0118 0.8293 0.8293 0.8957 0.8957 0.7263 0.5036 0.5036 0.6041 0.6041
0.6162 0.5811 0.0960 0.0960 0.3951 0.3715 0.3589 0.1654 0.1702 0.1795
0.1902 0.2000 0.3263 0.2576 0.2576 0.3053 0.2878 0.2678 0.2678 0.2594
0.2376 0.2397 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.44872063
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402780.01501999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50698574
PAW double counting = 61811.16737817 -60189.88042332
entropy T*S EENTRO = 0.00036418
eigenvalues EBANDS = -2436.33421206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12256221 eV
energy without entropy = -417.12292638 energy(sigma->0) = -417.12268360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.1181031E-02 (-0.3159372E-05)
number of electron 674.0000009 magnetization -0.0079014
augmentation part 200.1829242 magnetization -0.0060500
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.377242 electrons x Angstroem
Tr[quadrupol] -14397.961397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004163 eV
added-field ion interaction -31.300691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52113E-02 rms(broyden)= 0.52112E-02
rms(prec ) = 0.65898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
12.8982 6.8637 4.5105 2.4651 2.2519 1.8801 1.5221 1.5221 1.6634 1.0535
1.0535 0.7973 0.7973 0.9656 0.8967 0.8967 0.5065 0.5065 0.6363 0.6269
0.6269 0.5153 0.5153 0.0984 0.0984 0.3969 0.3685 0.3566 0.1655 0.1706
0.1706 0.3263 0.1905 0.1999 0.2600 0.2600 0.3021 0.2877 0.2680 0.2680
0.2580 0.2377 0.2386 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.34741672
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402781.03049432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50533439
PAW double counting = 61810.82221969 -60189.53404700
entropy T*S EENTRO = 0.00038292
eigenvalues EBANDS = -2437.21820007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12374324 eV
energy without entropy = -417.12412615 energy(sigma->0) = -417.12387088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6946
total energy-change (2. order) :-0.5738617E-03 (-0.1653273E-05)
number of electron 674.0000009 magnetization -0.0079413
augmentation part 200.1824148 magnetization -0.0076085
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.379493 electrons x Angstroem
Tr[quadrupol] -14398.034657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004213 eV
added-field ion interaction -30.355179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48865E-02 rms(broyden)= 0.48863E-02
rms(prec ) = 0.62398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
11.7711 5.0687 4.5201 2.2123 2.2123 1.7151 1.4912 1.4912 1.4469 1.0403
0.8133 0.8133 0.7346 0.7346 0.6961 0.6961 0.6659 0.5564 0.5564 0.4971
0.0941 0.0941 0.3025 0.3025 0.3829 0.1655 0.1691 0.3639 0.3549 0.1720
0.3281 0.2112 0.3030 0.2956 0.2814 0.2276 0.2377 0.2558 0.2507 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.29287915
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402781.57102159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50401414
PAW double counting = 61810.67317230 -60189.38390488
entropy T*S EENTRO = 0.00038027
eigenvalues EBANDS = -2437.62348094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12431710 eV
energy without entropy = -417.12469737 energy(sigma->0) = -417.12444386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.1842583E-03 (-0.1078314E-05)
number of electron 674.0000009 magnetization -0.0106172
augmentation part 200.1821215 magnetization -0.0109639
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.381747 electrons x Angstroem
Tr[quadrupol] -14398.043334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004263 eV
added-field ion interaction -30.535467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43209E-02 rms(broyden)= 0.43207E-02
rms(prec ) = 0.51969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
11.9210 5.0139 5.0139 2.2338 2.2338 1.4707 1.4707 1.6163 1.4476 1.0514
0.8260 0.8260 0.7703 0.7703 0.6988 0.6988 0.6703 0.6085 0.6085 0.0945
0.0945 0.4500 0.3855 0.3855 0.4003 0.3684 0.3684 0.1660 0.1689 0.1720
0.3211 0.3211 0.2096 0.2988 0.2257 0.2783 0.2376 0.2611 0.2611 0.2496
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.11254060
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402781.95948867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50249146
PAW double counting = 61810.43761140 -60189.14738229
entropy T*S EENTRO = 0.00036709
eigenvalues EBANDS = -2437.05428539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12450136 eV
energy without entropy = -417.12486844 energy(sigma->0) = -417.12462372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6063
total energy-change (2. order) :-0.5511527E-04 (-0.6180113E-06)
number of electron 674.0000009 magnetization -0.0127514
augmentation part 200.1820429 magnetization -0.0123476
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.383722 electrons x Angstroem
Tr[quadrupol] -14398.063725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004308 eV
added-field ion interaction -30.693473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42051E-02 rms(broyden)= 0.42050E-02
rms(prec ) = 0.52095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
11.9683 5.1136 5.1136 2.1884 2.1884 1.7356 1.7356 1.5248 1.5248 1.2116
0.8089 0.8089 0.9760 0.6976 0.6976 0.7409 0.6683 0.6683 0.6048 0.4773
0.4773 0.0939 0.0939 0.3864 0.3220 0.3220 0.3711 0.3486 0.3486 0.1650
0.1680 0.1719 0.1962 0.3041 0.2195 0.2898 0.2683 0.2683 0.2355 0.2436
0.2515 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.95448984
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402782.47340795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50203251
PAW double counting = 61810.34490062 -60189.05535296
entropy T*S EENTRO = 0.00037445
eigenvalues EBANDS = -2436.38123742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12455647 eV
energy without entropy = -417.12493092 energy(sigma->0) = -417.12468129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6454
total energy-change (2. order) :-0.5835122E-04 (-0.1054066E-05)
number of electron 674.0000009 magnetization -0.0108589
augmentation part 200.1816822 magnetization -0.0101552
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.386676 electrons x Angstroem
Tr[quadrupol] -14398.085835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004374 eV
added-field ion interaction -30.929730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38876E-02 rms(broyden)= 0.38874E-02
rms(prec ) = 0.47429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
11.9777 5.2342 5.2342 2.2136 2.2136 1.8766 1.8766 1.6291 1.6291 1.4482
1.0553 0.8072 0.8072 0.8027 0.7064 0.7064 0.6539 0.6539 0.6589 0.0905
0.0905 0.4645 0.4645 0.4613 0.3092 0.3092 0.3794 0.3517 0.3517 0.3183
0.1657 0.1688 0.1717 0.1985 0.2896 0.2711 0.2711 0.2346 0.2346 0.2504
0.2504 0.2416 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.71816717
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402783.14891684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50105825
PAW double counting = 61810.17144928 -60188.88169435
entropy T*S EENTRO = 0.00037413
eigenvalues EBANDS = -2435.46869690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12461482 eV
energy without entropy = -417.12498895 energy(sigma->0) = -417.12473953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5318
total energy-change (2. order) :-0.3180298E-04 (-0.4486978E-06)
number of electron 674.0000009 magnetization -0.0063885
augmentation part 200.1813779 magnetization -0.0058577
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.388612 electrons x Angstroem
Tr[quadrupol] -14398.098700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004418 eV
added-field ion interaction -31.084584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35778E-02 rms(broyden)= 0.35776E-02
rms(prec ) = 0.42896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
12.0202 6.3003 4.6494 2.3965 2.3965 2.1942 2.1942 1.5889 1.5889 1.6728
1.0901 0.8271 0.8271 0.7994 0.6987 0.6987 0.6667 0.6667 0.6516 0.5821
0.0867 0.0867 0.4551 0.4551 0.3181 0.3181 0.4010 0.3827 0.3451 0.3451
0.1650 0.1683 0.1768 0.1718 0.1995 0.3077 0.2943 0.2801 0.2315 0.2608
0.2550 0.2394 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.56326891
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402783.59464549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50066700
PAW double counting = 61810.12926967 -60188.83961835
entropy T*S EENTRO = 0.00037040
eigenvalues EBANDS = -2434.86760322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12464663 eV
energy without entropy = -417.12501703 energy(sigma->0) = -417.12477009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6070
total energy-change (2. order) :-0.4297138E-04 (-0.7037914E-06)
number of electron 674.0000009 magnetization 0.0055376
augmentation part 200.1809256 magnetization 0.0054177
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.391389 electrons x Angstroem
Tr[quadrupol] -14398.000615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004481 eV
added-field ion interaction -33.642265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32068E-02 rms(broyden)= 0.32067E-02
rms(prec ) = 0.38670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
9.6233 3.0167 2.1447 2.1447 2.3429 2.1624 1.4989 1.4989 1.1878 1.1210
1.1210 0.8500 0.7735 0.7192 0.7192 0.6448 0.6448 0.5826 0.5826 0.0779
0.4552 0.4552 0.4393 0.1651 0.1675 0.1717 0.1748 0.3673 0.3484 0.3484
0.3237 0.3085 0.2816 0.2769 0.2267 0.2377 0.2384 0.2459 0.2617 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.00552487
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402784.25866354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50033618
PAW double counting = 61810.08588968 -60188.79636956
entropy T*S EENTRO = 0.00037067
eigenvalues EBANDS = -2431.64542235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12468960 eV
energy without entropy = -417.12506027 energy(sigma->0) = -417.12481316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9378
total energy-change (2. order) : 0.1178216E-02 (-0.1494950E-04)
number of electron 674.0000009 magnetization 0.0043364
augmentation part 200.1789150 magnetization 0.0032058
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.403707 electrons x Angstroem
Tr[quadrupol] -14398.274058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004768 eV
added-field ion interaction -31.087484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22192E-02 rms(broyden)= 0.22182E-02
rms(prec ) = 0.25659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
10.2217 2.9005 2.7441 2.1584 2.1584 2.2127 1.4595 1.4595 1.1910 1.1500
1.1500 0.8898 0.7935 0.7935 0.7701 0.6649 0.6250 0.6250 0.0766 0.5673
0.4540 0.4540 0.4600 0.1651 0.1676 0.1716 0.1742 0.3722 0.3612 0.3612
0.3327 0.3237 0.3085 0.2862 0.2769 0.2285 0.2372 0.2396 0.2454 0.2592
0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.56001866
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402787.37986338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50092198
PAW double counting = 61809.71329810 -60188.42283196
entropy T*S EENTRO = 0.00036162
eigenvalues EBANDS = -2431.07906084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12351138 eV
energy without entropy = -417.12387300 energy(sigma->0) = -417.12363192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6589
total energy-change (2. order) :-0.6741752E-03 (-0.6796277E-06)
number of electron 674.0000009 magnetization 0.0004987
augmentation part 200.1786608 magnetization -0.0000116
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.404960 electrons x Angstroem
Tr[quadrupol] -14398.347113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004798 eV
added-field ion interaction -29.975785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18744E-02 rms(broyden)= 0.18741E-02
rms(prec ) = 0.21963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
10.4508 3.1892 3.1892 2.2184 2.0590 2.0590 1.4513 1.4513 1.1982 1.1982
1.2039 0.9301 0.8011 0.8011 0.7709 0.7036 0.6516 0.6516 0.0761 0.5471
0.5471 0.5163 0.4516 0.4027 0.1651 0.1675 0.1741 0.1716 0.3643 0.3672
0.3403 0.2078 0.3264 0.3084 0.2968 0.2285 0.2388 0.2751 0.2452 0.2550
0.2602 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.67168854
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402787.72821940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49980926
PAW double counting = 61809.62991374 -60188.33913153
entropy T*S EENTRO = 0.00036864
eigenvalues EBANDS = -2431.84225923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12418556 eV
energy without entropy = -417.12455419 energy(sigma->0) = -417.12430844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6551
total energy-change (2. order) :-0.4480541E-03 (-0.1326026E-05)
number of electron 674.0000009 magnetization 0.0029336
augmentation part 200.1780756 magnetization 0.0035007
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.408139 electrons x Angstroem
Tr[quadrupol] -14398.680888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction -24.122416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10652E-02 rms(broyden)= 0.10645E-02
rms(prec ) = 0.12097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
10.5011 3.2650 3.2650 2.1896 2.0393 2.0393 1.5201 1.5201 1.2305 1.2305
1.1447 1.1447 0.7366 0.7366 0.7666 0.7334 0.7334 0.6988 0.5827 0.5827
0.0760 0.4897 0.4491 0.4380 0.3915 0.1861 0.1651 0.1674 0.1717 0.1750
0.3668 0.3361 0.3361 0.3283 0.3084 0.2935 0.2769 0.2285 0.2387 0.2446
0.2630 0.2569 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.52498213
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.49431345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49817682
PAW double counting = 61809.53196930 -60188.24125199
entropy T*S EENTRO = 0.00036679
eigenvalues EBANDS = -2436.92820765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12463361 eV
energy without entropy = -417.12500041 energy(sigma->0) = -417.12475588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5802
total energy-change (2. order) :-0.1860265E-03 (-0.5689490E-06)
number of electron 674.0000009 magnetization 0.0044543
augmentation part 200.1777152 magnetization 0.0044315
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.409768 electrons x Angstroem
Tr[quadrupol] -14398.754006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004912 eV
added-field ion interaction -22.996150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52840E-03 rms(broyden)= 0.52732E-03
rms(prec ) = 0.57090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
10.7950 3.7660 3.1911 2.1876 2.0149 2.0149 1.7188 1.3635 1.3635 1.3514
1.2155 1.2155 0.8566 0.7809 0.7809 0.7555 0.7110 0.6462 0.6462 0.5590
0.5590 0.0755 0.4670 0.4515 0.4119 0.1650 0.1760 0.1675 0.1717 0.1700
0.3720 0.3691 0.3586 0.3263 0.3119 0.3073 0.2980 0.2753 0.2287 0.2382
0.2446 0.2623 0.2568 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65120880
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.84394841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49723422
PAW double counting = 61809.45935886 -60188.16834278
entropy T*S EENTRO = 0.00036145
eigenvalues EBANDS = -2437.70433622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12481964 eV
energy without entropy = -417.12518109 energy(sigma->0) = -417.12494012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5307
total energy-change (2. order) :-0.2131848E-03 (-0.3368190E-06)
number of electron 674.0000009 magnetization 0.0048848
augmentation part 200.1775504 magnetization 0.0043884
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.410281 electrons x Angstroem
Tr[quadrupol] -14398.820398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004924 eV
added-field ion interaction -21.800783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29356E-03 rms(broyden)= 0.29195E-03
rms(prec ) = 0.31603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
10.7601 3.4818 2.5160 2.0651 2.0651 1.9319 1.4302 1.4302 1.1982 0.9270
0.9270 0.8410 0.8410 0.7925 0.7925 0.7858 0.6850 0.5770 0.5770 0.0805
0.4579 0.4277 0.3989 0.1653 0.1692 0.1707 0.1770 0.3579 0.3579 0.2244
0.3244 0.3244 0.3175 0.3140 0.2347 0.2751 0.2475 0.2643 0.2556 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.84656301
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.96126894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49658396
PAW double counting = 61809.36855656 -60188.07715427
entropy T*S EENTRO = 0.00036175
eigenvalues EBANDS = -2438.78231932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12503282 eV
energy without entropy = -417.12539457 energy(sigma->0) = -417.12515341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4765
total energy-change (2. order) :-0.5600887E-04 (-0.1655560E-06)
number of electron 674.0000009 magnetization 0.0036088
augmentation part 200.1775281 magnetization 0.0028738
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.410799 electrons x Angstroem
Tr[quadrupol] -14399.751988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004937 eV
added-field ion interaction -3.443356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45737E-03 rms(broyden)= 0.45639E-03
rms(prec ) = 0.61665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
10.7620 3.5155 2.6301 2.0983 2.0983 1.9377 1.4361 1.4361 1.2620 0.9286
0.9286 0.8336 0.8336 0.8564 0.7992 0.7992 0.7015 0.6349 0.5835 0.0756
0.4903 0.4651 0.4282 0.3956 0.1653 0.1767 0.1691 0.1712 0.3666 0.2123
0.3536 0.3147 0.3147 0.3173 0.2860 0.2347 0.2749 0.2620 0.2548 0.2498
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20397841
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.93131696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49642289
PAW double counting = 61809.31766118 -60188.02597655
entropy T*S EENTRO = 0.00035894
eigenvalues EBANDS = -2457.16986120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12508883 eV
energy without entropy = -417.12544777 energy(sigma->0) = -417.12520848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1895700E-04 (-0.6661501E-07)
number of electron 674.0000009 magnetization 0.0022778
augmentation part 200.1775417 magnetization 0.0018213
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.410943 electrons x Angstroem
Tr[quadrupol] -14400.186674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction 5.138103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37539E-03 rms(broyden)= 0.37423E-03
rms(prec ) = 0.51252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
10.7960 3.6753 3.1091 2.1249 2.1249 1.9664 1.4391 1.4391 1.4167 1.0674
0.8654 0.8654 0.9178 0.8270 0.8270 0.8031 0.6971 0.6484 0.5751 0.5505
0.0763 0.4470 0.4366 0.4019 0.1655 0.1688 0.1711 0.1766 0.1919 0.3625
0.3625 0.3420 0.3143 0.3143 0.3156 0.2349 0.2748 0.2668 0.2559 0.2537
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78543352
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.91495941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49638719
PAW double counting = 61809.30201033 -60188.01029067
entropy T*S EENTRO = 0.00036137
eigenvalues EBANDS = -2465.76769457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12510779 eV
energy without entropy = -417.12546916 energy(sigma->0) = -417.12522825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.2426023E-06 (-0.6758506E-07)
number of electron 674.0000009 magnetization 0.0022778
augmentation part 200.1775417 magnetization 0.0018213
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.411077 electrons x Angstroem
Tr[quadrupol] -14400.376866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004944 eV
added-field ion interaction 8.819253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46658004
Ewald energy TEWEN = 352801.03301113
-Hartree energ DENC = -402788.97823703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49621844
PAW double counting = 61809.27539826 -60187.98364924
entropy T*S EENTRO = 0.00036325
eigenvalues EBANDS = -2469.38542570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12510755 eV
energy without entropy = -417.12547079 energy(sigma->0) = -417.12522863
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7307 2 -73.7162 3 -73.7295 4 -73.7229 5 -73.7341
6 -73.7303 7 -73.7324 8 -73.7296 9 -73.7264 10 -73.7207
11 -73.7255 12 -73.7151 13 -73.7236 14 -73.7060 15 -73.7324
16 -73.7284 17 -74.2394 18 -74.2563 19 -74.2463 20 -74.2405
21 -74.2307 22 -74.2464 23 -74.2468 24 -74.2620 25 -74.2499
26 -74.2432 27 -74.2377 28 -74.2385 29 -74.2469 30 -74.2441
31 -74.2365 32 -74.2620 33 -74.3020 34 -74.2342 35 -74.2706
36 -74.2471 37 -74.2221 38 -74.2285 39 -74.2380 40 -74.2283
41 -74.2541 42 -74.2420 43 -74.2517 44 -74.2484 45 -74.2348
46 -74.2449 47 -74.2563 48 -74.2310 49 -73.9328 50 -73.6791
51 -73.7510 52 -73.6990 53 -73.7573 54 -73.7224 55 -73.7490
56 -73.7397 57 -73.7159 58 -73.7349 59 -73.7284 60 -73.7291
61 -73.7587 62 -73.7509 63 -73.7315 64 -73.7311 65 -40.8402
66 -40.3510 67 -39.6131 68 -39.8345 69 -77.4239 70 -76.1281
71 -77.3635 72 -77.3420 73 -95.4202
E-fermi : -0.0753 XC(G=0): -5.1428 alpha+bet : -5.3707
Fermi energy: -0.0752634536
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0552 1.00000
2 -21.9199 1.00000
3 -21.7092 1.00000
4 -20.6229 1.00000
5 -11.0988 1.00000
6 -9.6886 1.00000
7 -9.5898 1.00000
8 -8.4918 1.00000
9 -8.3174 1.00000
10 -7.8559 1.00000
11 -7.8502 1.00000
12 -7.8444 1.00000
13 -7.8387 1.00000
14 -7.8360 1.00000
15 -7.8312 1.00000
16 -7.5912 1.00000
17 -7.3806 1.00000
18 -7.2701 1.00000
19 -7.2058 1.00000
20 -7.1555 1.00000
21 -6.9281 1.00000
22 -6.9143 1.00000
23 -6.9103 1.00000
24 -6.8169 1.00000
25 -6.7708 1.00000
26 -6.7699 1.00000
27 -6.7664 1.00000
28 -6.7591 1.00000
29 -6.7489 1.00000
30 -6.7466 1.00000
31 -6.7433 1.00000
32 -6.7372 1.00000
33 -6.5877 1.00000
34 -6.3080 1.00000
35 -6.3055 1.00000
36 -6.2986 1.00000
37 -6.0281 1.00000
38 -6.0137 1.00000
39 -6.0125 1.00000
40 -6.0070 1.00000
41 -6.0016 1.00000
42 -6.0002 1.00000
43 -5.9990 1.00000
44 -5.9940 1.00000
45 -5.9905 1.00000
46 -5.9899 1.00000
47 -5.9889 1.00000
48 -5.9870 1.00000
49 -5.9851 1.00000
50 -5.9839 1.00000
51 -5.9783 1.00000
52 -5.9085 1.00000
53 -5.8956 1.00000
54 -5.8927 1.00000
55 -5.8425 1.00000
56 -5.8388 1.00000
57 -5.8364 1.00000
58 -5.8342 1.00000
59 -5.8310 1.00000
60 -5.8288 1.00000
61 -5.6681 1.00000
62 -5.6458 1.00000
63 -5.6447 1.00000
64 -5.6406 1.00000
65 -5.6356 1.00000
66 -5.6315 1.00000
67 -5.5257 1.00000
68 -5.5194 1.00000
69 -5.5158 1.00000
70 -5.5123 1.00000
71 -5.5105 1.00000
72 -5.5060 1.00000
73 -5.2105 1.00000
74 -5.1734 1.00000
75 -5.1677 1.00000
76 -5.1661 1.00000
77 -5.1650 1.00000
78 -5.1622 1.00000
79 -5.1214 1.00000
80 -5.0717 1.00000
81 -5.0708 1.00000
82 -5.0619 1.00000
83 -5.0188 1.00000
84 -5.0054 1.00000
85 -5.0026 1.00000
86 -4.9978 1.00000
87 -4.9922 1.00000
88 -4.9707 1.00000
89 -4.9654 1.00000
90 -4.9617 1.00000
91 -4.9604 1.00000
92 -4.9563 1.00000
93 -4.9518 1.00000
94 -4.8771 1.00000
95 -4.7839 1.00000
96 -4.6780 1.00000
97 -4.5669 1.00000
98 -4.5611 1.00000
99 -4.5502 1.00000
100 -4.5462 1.00000
101 -4.5374 1.00000
102 -4.5223 1.00000
103 -4.5098 1.00000
104 -4.5042 1.00000
105 -4.5014 1.00000
106 -4.4968 1.00000
107 -4.4945 1.00000
108 -4.4902 1.00000
109 -4.4878 1.00000
110 -4.4867 1.00000
111 -4.4826 1.00000
112 -4.4823 1.00000
113 -4.4714 1.00000
114 -4.4192 1.00000
115 -4.3642 1.00000
116 -4.3602 1.00000
117 -4.3570 1.00000
118 -4.3521 1.00000
119 -4.3466 1.00000
120 -4.3375 1.00000
121 -4.1186 1.00000
122 -4.1046 1.00000
123 -4.0845 1.00000
124 -4.0756 1.00000
125 -4.0667 1.00000
126 -4.0587 1.00000
127 -4.0546 1.00000
128 -4.0470 1.00000
129 -4.0442 1.00000
130 -4.0232 1.00000
131 -3.9797 1.00000
132 -3.9786 1.00000
133 -3.9719 1.00000
134 -3.9338 1.00000
135 -3.9215 1.00000
136 -3.9116 1.00000
137 -3.9104 1.00000
138 -3.9065 1.00000
139 -3.8960 1.00000
140 -3.8921 1.00000
141 -3.7870 1.00000
142 -3.7714 1.00000
143 -3.7679 1.00000
144 -3.7638 1.00000
145 -3.7583 1.00000
146 -3.7467 1.00000
147 -3.7447 1.00000
148 -3.7405 1.00000
149 -3.7292 1.00000
150 -3.6348 1.00000
151 -3.6328 1.00000
152 -3.5511 1.00000
153 -3.5368 1.00000
154 -3.5350 1.00000
155 -3.5291 1.00000
156 -3.5229 1.00000
157 -3.5091 1.00000
158 -3.4756 1.00000
159 -3.4474 1.00000
160 -3.4440 1.00000
161 -3.4394 1.00000
162 -3.2861 1.00000
163 -3.2847 1.00000
164 -3.2766 1.00000
165 -3.2757 1.00000
166 -3.2706 1.00000
167 -3.2579 1.00000
168 -3.1867 1.00000
169 -3.1770 1.00000
170 -3.1752 1.00000
171 -3.1680 1.00000
172 -3.1642 1.00000
173 -3.1580 1.00000
174 -3.1548 1.00000
175 -3.1342 1.00000
176 -3.1245 1.00000
177 -3.1125 1.00000
178 -3.1101 1.00000
179 -3.0916 1.00000
180 -3.0898 1.00000
181 -3.0859 1.00000
182 -3.0826 1.00000
183 -3.0788 1.00000
184 -3.0759 1.00000
185 -3.0739 1.00000
186 -3.0696 1.00000
187 -3.0657 1.00000
188 -3.0626 1.00000
189 -3.0600 1.00000
190 -3.0585 1.00000
191 -3.0546 1.00000
192 -3.0515 1.00000
193 -3.0465 1.00000
194 -3.0412 1.00000
195 -3.0346 1.00000
196 -3.0065 1.00000
197 -2.9469 1.00000
198 -2.9398 1.00000
199 -2.9356 1.00000
200 -2.9318 1.00000
201 -2.9268 1.00000
202 -2.9125 1.00000
203 -2.9009 1.00000
204 -2.8792 1.00000
205 -2.8667 1.00000
206 -2.8580 1.00000
207 -2.8499 1.00000
208 -2.8225 1.00000
209 -2.7988 1.00000
210 -2.7838 1.00000
211 -2.7803 1.00000
212 -2.7723 1.00000
213 -2.7632 1.00000
214 -2.7505 1.00000
215 -2.7460 1.00000
216 -2.7318 1.00000
217 -2.6135 1.00000
218 -2.4759 1.00000
219 -2.3868 1.00000
220 -2.3778 1.00000
221 -2.3707 1.00000
222 -2.3634 1.00000
223 -2.3578 1.00000
224 -2.3541 1.00000
225 -2.3145 1.00000
226 -2.3068 1.00000
227 -2.3006 1.00000
228 -2.2982 1.00000
229 -2.2936 1.00000
230 -2.2902 1.00000
231 -2.2427 1.00000
232 -2.2394 1.00000
233 -2.2359 1.00000
234 -2.1841 1.00000
235 -2.1737 1.00000
236 -2.1633 1.00000
237 -2.1082 1.00000
238 -2.1030 1.00000
239 -2.0988 1.00000
240 -2.0890 1.00000
241 -2.0834 1.00000
242 -2.0754 1.00000
243 -2.0171 1.00000
244 -2.0105 1.00000
245 -2.0079 1.00000
246 -2.0059 1.00000
247 -1.9441 1.00000
248 -1.8987 1.00000
249 -1.7486 1.00000
250 -1.7307 1.00000
251 -1.7163 1.00000
252 -1.6978 1.00000
253 -1.6953 1.00000
254 -1.6923 1.00000
255 -1.6576 1.00000
256 -1.6554 1.00000
257 -1.6467 1.00000
258 -1.6341 1.00000
259 -1.6258 1.00000
260 -1.6202 1.00000
261 -1.6181 1.00000
262 -1.6139 1.00000
263 -1.5961 1.00000
264 -1.5942 1.00000
265 -1.5910 1.00000
266 -1.5863 1.00000
267 -1.5780 1.00000
268 -1.5711 1.00000
269 -1.4362 1.00000
270 -1.4223 1.00000
271 -1.4166 1.00000
272 -1.4043 1.00000
273 -1.3997 1.00000
274 -1.3931 1.00000
275 -1.3764 1.00000
276 -1.3579 1.00000
277 -1.3526 1.00000
278 -1.3463 1.00000
279 -1.3359 1.00000
280 -1.3157 1.00000
281 -1.3007 1.00000
282 -1.2953 1.00000
283 -1.2928 1.00000
284 -1.2870 1.00000
285 -1.2596 1.00000
286 -1.2573 1.00000
287 -1.1750 1.00000
288 -1.1630 1.00000
289 -1.1454 1.00000
290 -1.1353 1.00000
291 -1.1319 1.00000
292 -1.1269 1.00000
293 -1.1199 1.00000
294 -1.1069 1.00000
295 -1.0255 1.00000
296 -1.0214 1.00000
297 -1.0193 1.00000
298 -0.8415 1.00000
299 -0.8384 1.00000
300 -0.7904 1.00000
301 -0.6291 1.00000
302 -0.6275 1.00000
303 -0.6138 1.00000
304 -0.6100 1.00000
305 -0.6061 1.00000
306 -0.6052 1.00000
307 -0.5492 1.00000
308 -0.5464 1.00000
309 -0.4949 1.00000
310 -0.4315 1.00000
311 -0.4127 1.00000
312 -0.4059 1.00000
313 -0.4017 1.00000
314 -0.3769 1.00000
315 -0.3570 1.00000
316 -0.2935 1.00000
317 -0.2767 1.00000
318 -0.2519 1.00000
319 -0.2094 1.00049
320 -0.2069 1.00063
321 -0.2040 1.00082
322 -0.0980 0.84452
323 -0.0954 0.81248
324 -0.0501 0.12851
325 -0.0491 0.11690
326 -0.0445 0.07324
327 -0.0407 0.04330
328 -0.0374 0.02164
329 -0.0355 0.01105
330 -0.0325 -0.00273
331 -0.0295 -0.01395
332 -0.0247 -0.02618
333 -0.0179 -0.03443
334 -0.0136 -0.03545
335 -0.0022 -0.02934
336 0.0230 -0.00894
337 0.0241 -0.00834
338 0.0249 -0.00790
339 0.1607 -0.00000
340 0.1736 -0.00000
341 0.1812 -0.00000
342 0.1865 -0.00000
343 0.1986 -0.00000
344 0.2040 -0.00000
345 0.2056 -0.00000
346 0.2190 -0.00000
347 0.2216 -0.00000
348 0.2235 -0.00000
349 0.2293 -0.00000
350 0.2297 -0.00000
351 0.2366 -0.00000
352 0.2580 -0.00000
353 0.2901 -0.00000
354 0.3528 -0.00000
355 0.5023 -0.00000
356 0.5048 -0.00000
357 0.5106 -0.00000
358 0.5363 -0.00000
359 0.5368 -0.00000
360 0.5376 -0.00000
361 0.6093 -0.00000
362 0.8688 -0.00000
363 0.8719 -0.00000
364 0.9106 -0.00000
365 1.9860 0.00000
366 1.9887 0.00000
367 1.9898 0.00000
368 1.9903 0.00000
369 1.9948 0.00000
370 1.9963 0.00000
371 2.2209 0.00000
372 2.2635 0.00000
373 2.2739 0.00000
374 2.2933 0.00000
375 2.3062 0.00000
376 2.3201 0.00000
377 2.3326 0.00000
378 2.3607 0.00000
379 2.4513 0.00000
380 2.5121 0.00000
381 2.5247 0.00000
382 2.5294 0.00000
383 2.5330 0.00000
384 2.5557 0.00000
385 2.5807 0.00000
386 2.6582 0.00000
387 2.6685 0.00000
388 2.6771 0.00000
389 3.0003 0.00000
390 3.0072 0.00000
391 3.0138 0.00000
392 3.5900 0.00000
393 3.6153 0.00000
394 3.6355 0.00000
395 3.6391 0.00000
396 3.6795 0.00000
397 3.7364 0.00000
398 4.0931 0.00000
399 4.4516 0.00000
400 4.4759 0.00000
401 4.5600 0.00000
402 4.5748 0.00000
403 4.5968 0.00000
404 4.7254 0.00000
405 4.7454 0.00000
406 5.1829 0.00000
407 5.3218 0.00000
408 5.3679 0.00000
409 5.4654 0.00000
410 5.4838 0.00000
411 5.4988 0.00000
412 5.5057 0.00000
413 5.5496 0.00000
414 5.5927 0.00000
415 5.8106 0.00000
416 5.8362 0.00000
417 5.9163 0.00000
418 5.9564 0.00000
419 5.9904 0.00000
420 6.0112 0.00000
421 6.0504 0.00000
422 6.0586 0.00000
423 6.1381 0.00000
424 6.2327 0.00000
425 6.3340 0.00000
426 6.3559 0.00000
427 6.4651 0.00000
428 6.4904 0.00000
429 6.5174 0.00000
430 6.5835 0.00000
431 6.6286 0.00000
432 6.6352 0.00000
433 6.7696 0.00000
434 6.7905 0.00000
435 6.8234 0.00000
436 6.8878 0.00000
437 6.9485 0.00000
438 7.1247 0.00000
439 7.1750 0.00000
440 7.2171 0.00000
441 7.2576 0.00000
442 7.2668 0.00000
443 7.2913 0.00000
444 7.3090 0.00000
445 7.3685 0.00000
446 7.4056 0.00000
447 7.4532 0.00000
448 7.4732 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.0551 1.00000
2 -21.9198 1.00000
3 -21.7092 1.00000
4 -20.6229 1.00000
5 -11.0987 1.00000
6 -9.6005 1.00000
7 -9.4345 1.00000
8 -8.7584 1.00000
9 -8.4910 1.00000
10 -8.1506 1.00000
11 -8.1452 1.00000
12 -8.0783 1.00000
13 -7.6001 1.00000
14 -7.4377 1.00000
15 -7.3804 1.00000
16 -7.2692 1.00000
17 -7.2580 1.00000
18 -7.2560 1.00000
19 -7.1295 1.00000
20 -6.9685 1.00000
21 -6.9336 1.00000
22 -6.9246 1.00000
23 -6.9186 1.00000
24 -6.9074 1.00000
25 -6.7598 1.00000
26 -6.7409 1.00000
27 -6.6897 1.00000
28 -6.6487 1.00000
29 -6.5830 1.00000
30 -6.5809 1.00000
31 -6.5399 1.00000
32 -6.5190 1.00000
33 -6.5091 1.00000
34 -6.4126 1.00000
35 -6.3988 1.00000
36 -6.3758 1.00000
37 -6.3034 1.00000
38 -6.2955 1.00000
39 -6.2886 1.00000
40 -6.1919 1.00000
41 -6.1810 1.00000
42 -6.1788 1.00000
43 -6.1551 1.00000
44 -6.1538 1.00000
45 -6.0438 1.00000
46 -6.0396 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) -37.71626
E6 (eV) : -19.9414
E8 (eV) : -17.7749
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388499.41643387741.67941************ -416.14286 -51.25462 55.38411
Hartree398771.46003398160.69308************ -254.83678 -32.41952 89.02891
E(xc) -2990.56644 -2991.03988 -3010.35692 -0.57996 -0.06388 -0.14481
Local ************************805386.96638 647.88308 86.52785 -141.18342
n-local 307.37635 308.16259 244.81212 -0.85043 -0.64471 -1.01386
augment 3335.96809 3335.91024 3451.52877 0.89649 -0.32869 -0.59267
Kinetic 9845.89404 9852.25651 10186.44366 23.24944 -3.68594 -2.48661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68963 -39.63208 -26.67509 0.02390 0.01301 -0.02307
-------------------------------------------------------------------------------------
Total -66.58612 -65.76041 2.80343 -0.35713 -1.85650 -1.03142
in kB -34.49541 -34.06764 1.45234 -0.18502 -0.96177 -0.53434
external pressure = -22.37 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.371E+01 0.594E+00 0.106E+04 0.372E+01 -.548E+00 -.106E+04 0.293E-01 -.574E-01 -.448E+00 -.392E-04 0.249E-02 0.141E-01
-.304E+01 -.363E+01 0.106E+04 0.307E+01 0.364E+01 -.106E+04 -.308E-01 -.203E-02 -.424E+00 -.156E-02 0.277E-02 0.147E-01
0.355E+01 0.114E+01 0.106E+04 -.353E+01 -.113E+01 -.106E+04 -.876E-02 -.885E-02 -.386E+00 -.157E-03 0.828E-03 0.145E-01
-.295E-01 0.876E+00 0.106E+04 0.455E-01 -.866E+00 -.106E+04 -.676E-02 -.858E-02 -.372E+00 -.283E-02 -.232E-02 0.151E-01
0.416E+01 0.447E+01 0.105E+04 -.399E+01 -.441E+01 -.105E+04 -.160E+00 -.555E-01 -.593E+00 -.145E-02 -.299E-02 0.152E-01
-.320E+00 -.368E+01 0.107E+04 0.358E+00 0.370E+01 -.106E+04 -.365E-01 0.183E-01 -.391E+00 -.385E-05 -.242E-02 0.155E-01
-.801E+00 0.212E+01 0.106E+04 0.891E+00 -.208E+01 -.106E+04 -.756E-01 -.314E-01 -.486E+00 0.144E-02 -.295E-02 0.148E-01
-.327E+01 -.185E+00 0.108E+04 0.326E+01 0.189E+00 -.108E+04 -.204E-02 0.188E-02 -.391E+00 0.783E-04 0.409E-02 0.139E-01
0.643E-01 -.589E+01 0.108E+04 -.695E-01 0.583E+01 -.108E+04 -.488E-02 0.647E-01 -.394E+00 0.155E-02 0.288E-02 0.147E-01
0.353E+01 0.121E+01 0.108E+04 -.354E+01 -.123E+01 -.108E+04 0.556E-02 0.190E-01 -.297E+00 0.116E-03 0.238E-02 0.143E-01
0.307E+01 -.404E+01 0.107E+04 -.311E+01 0.400E+01 -.107E+04 0.402E-01 0.392E-01 -.361E+00 0.129E-02 0.139E-02 0.145E-01
-.368E+01 0.422E+01 0.106E+04 0.362E+01 -.421E+01 -.106E+04 0.659E-01 -.128E-01 -.419E+00 0.135E-02 -.126E-02 0.140E-01
0.482E+00 0.118E+01 0.106E+04 -.529E+00 -.119E+01 -.106E+04 0.502E-01 0.548E-02 -.421E+00 0.253E-04 -.244E-02 0.147E-01
0.102E+01 0.636E+01 0.106E+04 -.107E+01 -.638E+01 -.106E+04 0.441E-01 0.274E-01 -.366E+00 -.135E-02 -.128E-02 0.144E-01
-.405E+00 -.273E+01 0.106E+04 0.388E+00 0.270E+01 -.106E+04 0.206E-01 0.341E-01 -.449E+00 0.280E-02 -.240E-02 0.149E-01
0.145E+02 0.190E+02 -.761E+03 -.142E+02 -.189E+02 0.762E+03 -.256E+00 -.114E+00 -.472E-01 -.134E-02 -.975E-03 0.175E-01
0.150E+02 -.594E+01 -.738E+03 -.151E+02 0.592E+01 0.738E+03 0.251E-01 0.278E-01 0.402E+00 0.438E-03 0.161E-02 0.167E-01
0.892E+01 0.861E+01 -.783E+03 -.887E+01 -.860E+01 0.783E+03 -.223E-01 0.595E-02 0.320E+00 0.147E-03 -.236E-02 0.169E-01
0.112E+01 -.482E+01 -.773E+03 -.115E+01 0.481E+01 0.772E+03 0.621E-01 0.699E-02 0.447E+00 -.538E-03 0.172E-02 0.166E-01
0.167E+01 0.150E+02 -.783E+03 -.168E+01 -.150E+02 0.782E+03 0.238E-01 0.143E-01 0.380E+00 -.192E-02 -.237E-02 0.171E-01
-.409E+01 -.459E+01 -.786E+03 0.411E+01 0.460E+01 0.785E+03 -.217E-01 -.189E-02 0.473E+00 -.232E-02 0.820E-03 0.160E-01
0.202E+01 0.528E+01 -.786E+03 -.203E+01 -.533E+01 0.786E+03 0.336E-01 0.826E-01 0.451E+00 -.200E-02 -.289E-02 0.163E-01
0.679E+01 -.560E+01 -.775E+03 -.677E+01 0.566E+01 0.775E+03 -.169E-01 -.597E-01 0.474E+00 -.709E-04 0.884E-04 0.163E-01
-.155E+02 -.973E+01 -.752E+03 0.155E+02 0.970E+01 0.752E+03 0.156E-01 0.626E-01 0.285E+00 -.498E-03 0.379E-02 0.168E-01
-.959E+01 0.142E+02 -.743E+03 0.965E+01 -.143E+02 0.743E+03 -.615E-01 0.937E-01 0.286E+00 -.194E-03 0.596E-03 0.180E-01
-.197E+01 -.111E+02 -.713E+03 0.203E+01 0.112E+02 0.713E+03 -.404E-01 -.139E-01 0.297E+00 0.594E-03 0.376E-02 0.168E-01
-.106E+02 0.586E+01 -.768E+03 0.107E+02 -.600E+01 0.768E+03 -.160E-01 0.129E+00 0.496E+00 0.142E-02 -.702E-03 0.174E-01
-.676E+01 -.147E+02 -.756E+03 0.672E+01 0.148E+02 0.756E+03 0.426E-01 -.104E+00 0.552E+00 -.764E-04 0.176E-02 0.156E-01
-.122E+01 -.133E+01 -.790E+03 0.123E+01 0.134E+01 0.790E+03 -.141E-01 0.859E-02 0.352E+00 0.216E-02 -.320E-02 0.162E-01
0.398E+01 -.162E+02 -.756E+03 -.401E+01 0.163E+02 0.756E+03 0.454E-01 -.103E+00 0.481E+00 0.248E-02 0.890E-03 0.160E-01
-.256E+01 0.722E+01 -.785E+03 0.257E+01 -.722E+01 0.784E+03 -.221E-01 0.506E-02 0.405E+00 0.174E-02 -.261E-02 0.170E-01
0.133E+02 0.520E+02 -.237E+04 -.142E+02 -.528E+02 0.237E+04 0.862E+00 0.775E+00 0.300E+01 -.117E-03 0.678E-03 0.722E-02
0.220E+02 0.590E+02 -.261E+04 -.221E+02 -.595E+02 0.261E+04 0.140E+00 0.503E+00 0.909E+00 -.115E-02 -.131E-02 0.527E-02
0.652E+02 0.496E+02 -.251E+04 -.659E+02 -.502E+02 0.251E+04 0.788E+00 0.642E+00 0.235E+01 0.173E-03 -.692E-03 0.596E-02
-.169E+02 0.658E+02 -.259E+04 0.170E+02 -.661E+02 0.259E+04 -.804E-01 0.278E+00 0.739E+00 -.251E-03 -.698E-03 0.658E-02
0.203E+02 -.775E+02 -.246E+04 -.202E+02 0.784E+02 0.246E+04 -.109E+00 -.815E+00 0.131E+01 0.122E-02 0.140E-02 0.566E-02
0.922E+01 -.216E+02 -.263E+04 -.928E+01 0.216E+02 0.263E+04 0.495E-01 -.274E-02 0.792E+00 0.101E-02 -.207E-03 0.481E-02
0.440E+02 -.325E+02 -.258E+04 -.444E+02 0.328E+02 0.257E+04 0.382E+00 -.258E+00 0.104E+01 -.165E-03 0.840E-03 0.548E-02
0.449E+01 0.792E+01 -.264E+04 -.451E+01 -.794E+01 0.264E+04 0.469E-01 0.569E-01 0.903E+00 -.111E-02 -.896E-04 0.477E-02
0.154E+02 0.216E+02 -.264E+04 -.154E+02 -.217E+02 0.264E+04 0.358E-01 0.144E+00 0.900E+00 0.255E-03 -.214E-02 0.412E-02
0.537E+01 0.113E+02 -.262E+04 -.540E+01 -.113E+02 0.262E+04 0.419E-01 0.216E-01 0.918E+00 -.364E-05 -.360E-03 0.579E-02
-.209E+02 0.200E+02 -.264E+04 0.209E+02 -.201E+02 0.264E+04 -.246E-01 0.113E+00 0.837E+00 0.115E-02 -.142E-02 0.531E-02
-.722E+02 0.181E+02 -.251E+04 0.730E+02 -.183E+02 0.251E+04 -.757E+00 0.226E+00 0.766E+00 -.769E-04 0.909E-03 0.705E-02
-.878E+01 -.144E+02 -.264E+04 0.886E+01 0.145E+02 0.264E+04 -.980E-01 -.106E+00 0.836E+00 -.116E-02 0.178E-04 0.338E-02
-.394E+02 -.763E+02 -.249E+04 0.399E+02 0.770E+02 0.249E+04 -.507E+00 -.701E+00 0.271E+00 0.349E-05 0.208E-02 0.518E-02
-.490E+01 -.422E+02 -.263E+04 0.491E+01 0.423E+02 0.263E+04 0.136E-01 -.122E+00 0.789E+00 0.126E-02 -.157E-03 0.343E-02
-.281E+02 -.284E+02 -.263E+04 0.281E+02 0.285E+02 0.262E+04 -.617E-01 -.280E-02 0.844E+00 -.108E-02 0.133E-02 0.497E-02
-.654E+02 0.661E+02 -.301E+03 0.712E+02 -.718E+02 0.303E+03 -.571E+01 0.562E+01 -.168E+01 -.103E-03 0.980E-04 -.126E-03
-.502E+02 -.785E+02 -.295E+03 0.534E+02 0.841E+02 0.294E+03 -.366E+01 -.608E+01 0.965E+00 -.638E-04 -.654E-04 -.216E-03
-.442E+02 0.212E+02 -.302E+03 0.514E+02 -.234E+02 0.303E+03 -.754E+01 0.231E+01 -.321E+00 0.125E-03 -.112E-04 -.224E-03
0.158E+02 -.940E+02 -.308E+03 -.158E+02 0.102E+03 0.307E+03 -.514E-01 -.807E+01 0.677E-01 0.121E-03 -.964E-04 -.359E-03
0.241E+01 -.830E+00 -.176E+04 -.415E+02 -.104E+01 0.177E+04 0.392E+02 0.228E+01 -.860E+00 -.585E-04 0.280E-04 -.888E-03
0.169E+03 0.138E+02 -.184E+04 -.205E+03 -.411E+02 0.184E+04 0.368E+02 0.271E+02 -.147E+01 0.712E-03 -.134E-03 -.188E-02
-.302E+03 0.673E+02 -.154E+04 0.349E+03 -.715E+02 0.153E+04 -.460E+02 0.456E+01 0.157E+02 -.180E-02 0.333E-03 -.274E-02
0.155E+03 -.213E+03 -.156E+04 -.186E+03 0.253E+03 0.156E+04 0.309E+02 -.394E+02 -.746E+00 0.975E-03 -.143E-02 -.333E-02
0.621E+02 0.208E+03 -.161E+04 -.665E+02 -.216E+03 0.162E+04 0.389E+01 0.721E+01 -.345E+01 -.372E-04 0.530E-03 -.343E-02
-----------------------------------------------------------------------------------------------
-.484E+02 0.373E+01 -.881E+01 -.114E-12 0.398E-12 0.591E-11 0.484E+02 -.373E+01 0.820E+01 -.175E-03 -.757E-03 0.606E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00694 6.36853 0.02005 0.006935 0.003301 -0.012695
9.62258 8.76879 0.01193 0.005559 -0.006449 0.002919
8.23905 6.36970 0.02091 -0.004737 -0.006367 -0.035233
6.85024 8.76966 0.01920 -0.001414 0.002306 -0.021007
12.39405 3.96666 0.02261 0.001816 -0.001491 -0.009745
11.01085 1.56537 0.02928 -0.001170 -0.002579 -0.022359
9.62413 3.96729 0.02195 -0.000064 -0.007893 -0.025454
2.69691 1.56897 0.02455 -0.004081 -0.002824 0.005512
15.16471 8.76874 0.02208 -0.004004 -0.004000 -0.019761
13.77639 6.36827 0.01665 0.003637 -0.000065 -0.013173
12.39310 8.76703 0.01851 0.000665 -0.003011 -0.004303
5.46416 6.36953 0.01561 -0.008851 -0.007549 -0.035631
8.23682 1.56351 0.02501 -0.005465 -0.007575 -0.016616
6.85209 3.96518 0.01683 -0.004511 -0.002875 -0.012802
5.46309 1.56547 0.02740 0.013173 0.001816 0.008497
4.07801 3.96466 0.02412 0.003970 0.002021 -0.008430
12.39311 7.16424 2.31573 0.012651 0.002710 -0.005833
11.00976 4.76389 2.31658 0.031448 -0.009665 -0.045422
9.62627 7.16640 2.31534 0.000724 0.006477 -0.041614
13.78116 4.76309 2.31509 0.007141 0.007099 -0.027513
11.01035 9.56408 2.31803 0.006392 -0.000378 -0.002529
4.09120 2.36859 2.33711 -0.000219 0.007559 -0.019948
8.24273 9.56882 2.31141 0.001010 0.034546 -0.034541
12.40547 2.36536 2.32389 0.015903 0.009558 -0.005061
8.24098 4.76034 2.30924 -0.008250 0.010715 -0.051914
6.85209 7.16577 2.30371 -0.008342 0.005708 -0.044528
5.46860 4.76172 2.30661 -0.005301 0.003627 -0.023544
15.16403 7.16357 2.30730 0.001190 0.001654 -0.024828
9.62474 2.36250 2.31704 0.005180 -0.005560 -0.026680
13.77814 9.56638 2.32155 0.002978 -0.008215 -0.013444
6.85206 2.36444 2.32159 -0.004598 0.006998 -0.010160
16.55340 9.56819 2.31980 0.006995 -0.002318 -0.014839
5.47571 3.16635 4.59157 -0.003605 0.014534 0.041000
4.07704 5.56170 4.55022 0.000485 0.009230 0.045911
2.70089 3.16120 4.58923 0.032432 0.017032 0.045055
12.39078 5.55722 4.57028 0.028194 -0.000710 0.017488
6.84845 0.76097 4.58483 0.012949 0.000802 0.009756
11.01006 7.96237 4.57706 -0.000688 0.010476 0.023476
4.08106 0.76176 4.58179 0.018412 0.035952 0.026718
13.78243 7.97000 4.56813 0.003619 0.002379 0.018106
9.63276 5.55693 4.56394 0.003507 0.038515 -0.032613
8.24933 3.15132 4.56359 -0.003794 0.025406 -0.048862
6.86074 5.56992 4.53750 0.017387 0.014297 -0.001952
11.02214 3.14893 4.56844 0.019689 -0.004261 -0.011293
8.23698 7.98409 4.55199 0.002057 0.008520 -0.004629
1.31471 0.76629 4.58315 -0.004161 0.023952 0.004185
5.46596 7.98001 4.55594 0.013374 -0.010433 0.000320
9.62818 0.76262 4.58163 -0.008705 0.007408 0.009208
6.84300 3.96168 6.80741 0.035898 -0.025192 0.078772
5.45656 1.54093 6.89287 0.030640 0.060751 -0.022750
4.04858 3.97314 6.87651 0.062516 0.043157 0.043652
8.24059 1.54759 6.87948 0.004858 0.034615 -0.037075
5.47063 6.39644 6.79487 0.013212 -0.010184 0.012296
15.16547 8.76508 6.88686 -0.003879 0.021253 -0.039332
13.76292 6.37656 6.84490 0.053190 -0.005223 0.005814
12.39242 8.75982 6.88681 0.028139 0.032225 -0.019596
2.69199 1.55572 6.89385 0.007974 0.020988 -0.010979
12.39170 3.95912 6.88732 0.013357 0.011375 -0.045242
11.01384 1.55412 6.89056 -0.011802 0.023483 -0.026733
9.66119 3.95348 6.83719 0.001346 0.043411 -0.077191
9.63045 8.77215 6.88615 -0.014522 -0.007877 -0.045435
8.27455 6.41006 6.80654 -0.025494 -0.046082 0.038298
6.85593 8.77425 6.88327 0.020250 -0.006902 -0.062655
11.01777 6.36303 6.88740 -0.023372 0.021795 -0.061448
8.19788 3.81144 9.25697 0.056097 -0.079287 -0.202720
8.03490 5.32311 8.91540 -0.506635 -0.501086 -0.079986
5.55608 4.74395 9.41469 -0.326176 0.104347 -0.031060
4.63887 5.98732 9.36215 -0.131311 -0.092942 -0.056309
7.50295 4.47482 9.05687 0.021802 0.406348 0.005276
4.60387 5.00733 9.37468 0.329860 -0.169421 0.195087
8.78089 3.87700 11.23127 0.116713 0.439238 0.251504
6.59715 5.12560 11.73240 0.550762 0.228002 -0.052466
7.42436 3.93817 11.74528 -0.500934 -0.767173 0.711082
-----------------------------------------------------------------------------------
total drift: 0.000004 0.000608 0.003068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8413676569 eV
energy without entropy= -454.8417309042 energy(sigma->0) = -454.84148874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.199 7.839
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.187 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.199 7.843
44 0.367 0.275 7.199 7.840
45 0.367 0.274 7.202 7.842
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.228 7.200 7.788
50 0.374 0.211 7.210 7.795
51 0.361 0.211 7.206 7.778
52 0.375 0.213 7.209 7.797
53 0.376 0.218 7.218 7.811
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.202 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.218 7.812
61 0.377 0.218 7.199 7.794
62 0.383 0.222 7.219 7.825
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.202 7.794
65 1.161 0.641 0.358 2.160
66 1.123 0.607 0.329 2.059
67 1.161 0.640 0.343 2.144
68 1.174 0.627 0.348 2.149
69 0.148 0.639 0.000 0.787
70 0.148 0.636 0.000 0.785
71 0.155 0.623 0.000 0.779
72 0.156 0.621 0.000 0.777
73 0.522 0.694 0.114 1.330
--------------------------------------------------
tot 29.45 21.38 462.36 513.18
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): 7149.985
User time (sec): 5893.088
System time (sec): 1256.897
Elapsed time (sec): 7155.897
Maximum memory used (kb): 215208.
Average memory used (kb): N/A
Minor page faults: 511242
Major page faults: 8
Voluntary context switches: 4051