iterations/neb0_image04_iter59_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 2024.09.23 06:25:32
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.78 10 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.78 5 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.78 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 20 2.77 29 2.77 24 2.78 17 2.78 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 21 2.77 23 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 30 2.77 31 2.77 22 2.77 37 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.77
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 22 2.77 24 2.77 45 2.77 19 2.77 21 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 19 2.77 42 2.78
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 26 2.77 31 2.77 33 2.77 25 2.77
20 2.77 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 27 2.77 25 2.77 22 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 48 2.76 28 2.76 30 2.77 23 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 39 2.76 51 2.76 37 2.76 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77
44 2.77 40 2.79 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 31 2.78 38 2.78
39 2.78 50 2.79 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78
43 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 49 2.77 25 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78
62 2.79 45 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 29 2.77 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.78 59 2.81 60 2.81
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 63 2.79
26 2.79 28 2.79 32 2.79 54 2.79
48 0.828 0.077 0.158- 32 2.76 46 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.77 66 2.78 53 2.78 33 2.79 62 2.80
43 2.80 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.79 53 2.79 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.78 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.81 44 2.81
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.81
36 2.81
65 0.584 0.351 0.328- 71 0.99 66 2.07
66 0.455 0.554 0.306- 69 1.04 65 2.07 62 2.29 49 2.78
67 0.239 0.509 0.332- 70 0.99 68 1.55
68 0.105 0.654 0.332- 70 0.97 67 1.55
69 0.431 0.587 0.340- 66 1.04
70 0.154 0.570 0.314- 68 0.97 67 0.99
71 0.598 0.344 0.361- 65 0.99
72 0.344 0.450 0.383-
73 0.460 0.481 0.384-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660465310 0.662939160 0.000800250
0.410700260 0.913040560 0.000635520
0.410694870 0.663099990 0.001009440
0.160620970 0.912941940 0.001269880
0.910323590 0.412865430 0.000815820
0.910818220 0.162616200 0.001147320
0.660709650 0.412936330 0.001021100
0.160705770 0.162731660 0.000600580
0.910648920 0.912985400 0.001424190
0.910272870 0.663216790 0.000737970
0.660400360 0.913013240 0.000892960
0.160646520 0.663079910 0.000921240
0.660729730 0.162784220 0.001033860
0.410960500 0.412808400 0.000990550
0.410816240 0.162686470 0.000851950
0.160653660 0.412834690 0.000579200
0.744027280 0.745727120 0.079838960
0.744258390 0.495256490 0.080037330
0.494133320 0.745977870 0.079864040
0.993913220 0.495521340 0.079322380
0.494241300 0.995613050 0.080039980
0.244213230 0.245358080 0.079520520
0.244449230 0.995740320 0.079844690
0.994434680 0.244811940 0.079873340
0.494281370 0.495633970 0.080007710
0.244083630 0.745436650 0.080183550
0.244265210 0.495286600 0.079545560
0.994436010 0.745408160 0.080117000
0.744790370 0.244941710 0.080133070
0.744176700 0.995462940 0.080237980
0.494504550 0.245352240 0.079998620
0.994934690 0.994277790 0.080763520
0.328462550 0.327153460 0.157141270
0.077577350 0.577479850 0.156817400
0.076719680 0.327345370 0.156908080
0.827453300 0.577615310 0.157295710
0.578144930 0.078359380 0.157968360
0.577785660 0.828140870 0.157808270
0.327554170 0.078397600 0.157702790
0.827451960 0.828832820 0.157738500
0.578283900 0.577688480 0.157648170
0.579284600 0.327629960 0.157742220
0.327721460 0.577597880 0.157428040
0.827923140 0.327205340 0.158057540
0.327383430 0.829095090 0.157566870
0.077562110 0.077546070 0.158016260
0.078884670 0.826107090 0.159060240
0.828436530 0.077492820 0.158286610
0.413620460 0.408003140 0.235974230
0.411720600 0.159685640 0.236892870
0.160779850 0.407139520 0.234431480
0.661888380 0.160076990 0.237439490
0.162160330 0.658005300 0.237108390
0.910703080 0.910680360 0.237522600
0.909077560 0.660921460 0.235319130
0.660867860 0.910980480 0.237088420
0.160943680 0.159654790 0.236820360
0.910321010 0.410343000 0.236740070
0.911100760 0.160418210 0.237469720
0.661530660 0.410354570 0.237780590
0.411263450 0.910810800 0.236965670
0.411982980 0.661203510 0.235659060
0.161475350 0.910890240 0.237436160
0.660929870 0.660862230 0.236975390
0.584236870 0.351380200 0.327739240
0.454881050 0.554093510 0.305957090
0.239382190 0.509287880 0.332182440
0.104534050 0.654304980 0.332410330
0.430829560 0.586688550 0.339815990
0.153760010 0.569777900 0.314123110
0.597843150 0.344100820 0.361474650
0.344102460 0.449862010 0.383463320
0.460288930 0.480719320 0.383745150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66046531 0.66293916 0.00080025
0.41070026 0.91304056 0.00063552
0.41069487 0.66309999 0.00100944
0.16062097 0.91294194 0.00126988
0.91032359 0.41286543 0.00081582
0.91081822 0.16261620 0.00114732
0.66070965 0.41293633 0.00102110
0.16070577 0.16273166 0.00060058
0.91064892 0.91298540 0.00142419
0.91027287 0.66321679 0.00073797
0.66040036 0.91301324 0.00089296
0.16064652 0.66307991 0.00092124
0.66072973 0.16278422 0.00103386
0.41096050 0.41280840 0.00099055
0.41081624 0.16268647 0.00085195
0.16065366 0.41283469 0.00057920
0.74402728 0.74572712 0.07983896
0.74425839 0.49525649 0.08003733
0.49413332 0.74597787 0.07986404
0.99391322 0.49552134 0.07932238
0.49424130 0.99561305 0.08003998
0.24421323 0.24535808 0.07952052
0.24444923 0.99574032 0.07984469
0.99443468 0.24481194 0.07987334
0.49428137 0.49563397 0.08000771
0.24408363 0.74543665 0.08018355
0.24426521 0.49528660 0.07954556
0.99443601 0.74540816 0.08011700
0.74479037 0.24494171 0.08013307
0.74417670 0.99546294 0.08023798
0.49450455 0.24535224 0.07999862
0.99493469 0.99427779 0.08076352
0.32846255 0.32715346 0.15714127
0.07757735 0.57747985 0.15681740
0.07671968 0.32734537 0.15690808
0.82745330 0.57761531 0.15729571
0.57814493 0.07835938 0.15796836
0.57778566 0.82814087 0.15780827
0.32755417 0.07839760 0.15770279
0.82745196 0.82883282 0.15773850
0.57828390 0.57768848 0.15764817
0.57928460 0.32762996 0.15774222
0.32772146 0.57759788 0.15742804
0.82792314 0.32720534 0.15805754
0.32738343 0.82909509 0.15756687
0.07756211 0.07754607 0.15801626
0.07888467 0.82610709 0.15906024
0.82843653 0.07749282 0.15828661
0.41362046 0.40800314 0.23597423
0.41172060 0.15968564 0.23689287
0.16077985 0.40713952 0.23443148
0.66188838 0.16007699 0.23743949
0.16216033 0.65800530 0.23710839
0.91070308 0.91068036 0.23752260
0.90907756 0.66092146 0.23531913
0.66086786 0.91098048 0.23708842
0.16094368 0.15965479 0.23682036
0.91032101 0.41034300 0.23674007
0.91110076 0.16041821 0.23746972
0.66153066 0.41035457 0.23778059
0.41126345 0.91081080 0.23696567
0.41198298 0.66120351 0.23565906
0.16147535 0.91089024 0.23743616
0.66092987 0.66086223 0.23697539
0.58423687 0.35138020 0.32773924
0.45488105 0.55409351 0.30595709
0.23938219 0.50928788 0.33218244
0.10453405 0.65430498 0.33241033
0.43082956 0.58668855 0.33981599
0.15376001 0.56977790 0.31412311
0.59784315 0.34410082 0.36147465
0.34410246 0.44986201 0.38346332
0.46028893 0.48071932 0.38374515
position of ions in cartesian coordinates (Angst):
10.99748139 6.36523434 0.02324919
9.61478592 8.76659198 0.01846339
8.22919337 6.36677855 0.02932667
6.84163546 8.76564508 0.03689308
12.38136388 3.96414237 0.02370154
10.99960397 1.56136533 0.03333241
9.61431244 3.96482312 0.02966542
2.68382325 1.56247392 0.01744830
15.15736030 8.76606236 0.04137616
13.76861154 6.36790001 0.02143981
12.38303419 8.76632967 0.02594264
5.45682132 6.36658575 0.02676424
8.22782962 1.56297858 0.03003613
6.84465973 3.96359479 0.02877787
5.45652219 1.56204003 0.02475120
4.06967888 3.96384722 0.01682716
12.38285532 7.16012593 2.31951440
10.99694646 4.75522311 2.32527753
9.61369631 7.16253352 2.32024304
13.76631246 4.75776608 2.30450651
10.99873335 9.55941473 2.32535452
4.06769734 2.35581448 2.31026295
8.23001948 9.56063672 2.31968087
12.38229908 2.35057070 2.32051323
8.22756910 4.75884750 2.32441700
6.83842049 7.15733697 2.32952557
5.45373962 4.75551221 2.31099043
15.15734341 7.15706342 2.32759214
9.61523727 2.35181669 2.32805901
13.76890969 9.55797344 2.33110690
6.84261948 2.35575841 2.32415291
16.54246831 9.54659418 2.34637510
5.45518953 3.14117579 4.56533300
4.06132229 5.54469368 4.55592380
2.66520567 3.14301842 4.55855827
12.37587192 5.54599430 4.56981986
6.84421551 0.75237042 4.58936196
10.99660773 7.95142453 4.58471096
4.06615300 0.75273739 4.58164652
13.76846850 7.95806832 4.58268398
9.61376163 5.54669685 4.58005967
8.23866965 3.14575092 4.58279205
6.83529899 5.54582695 4.57366437
10.99294610 3.14167391 4.59195286
8.22571323 7.96058651 4.57769771
1.28979594 0.74456140 4.59075358
5.45406882 7.93189712 4.62108371
9.61436940 0.74405012 4.59860789
6.84751273 3.91745691 6.85562068
5.44991379 1.53322745 6.88230939
4.03950706 3.90916484 6.81080007
8.22566806 1.53698501 6.89819002
5.44547394 6.31786170 6.88857077
15.14518290 8.74393043 6.90060457
13.74263521 6.34586132 6.83658845
12.37694881 8.74681205 6.88799059
2.66940446 1.53293124 6.88020280
12.36735232 3.93992316 6.87787018
10.99055202 1.54026125 6.89906827
9.60910304 3.94003425 6.90809980
9.60866939 8.74518286 6.88442441
8.23296147 6.34856943 6.84646423
6.83973439 8.74594560 6.89809327
10.99111856 6.34529262 6.88470679
8.42523321 3.37378971 9.52161561
8.11480922 5.32014889 8.88879160
5.47721746 4.88994601 9.65070129
4.78606467 6.28233294 9.65732204
8.02884172 5.63311135 9.87247433
4.86325636 5.47074313 9.12603418
8.53573179 3.30389648 10.50171066
6.30881621 4.31936637 11.14053457
7.76801976 4.61564395 11.14872241
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4606 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4223986E+04 (-0.2538978E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14318.860567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007301 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404845.61536837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82916903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00380723
eigenvalues EBANDS = 2473.13110902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.98617052 eV
energy without entropy = 4223.98236329 energy(sigma->0) = 4223.98490144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4329856E+04 (-0.3928881E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14318.860567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007301 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404845.61536837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82916903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00149514
eigenvalues EBANDS = -1856.71911999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.86936086 eV
energy without entropy = -105.86786572 energy(sigma->0) = -105.86886248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3209197E+03 (-0.3005421E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14318.860567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007301 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404845.61536837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82916903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00486866
eigenvalues EBANDS = -2177.64517320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.78905026 eV
energy without entropy = -426.79391892 energy(sigma->0) = -426.79067314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8437048E+01 (-0.8337371E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14318.860567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007301 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404845.61536837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82916903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00910877
eigenvalues EBANDS = -2186.08646113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22609808 eV
energy without entropy = -435.23520685 energy(sigma->0) = -435.22913434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2849588E+00 (-0.2840434E+00)
number of electron 674.0000009 magnetization 69.7820795
augmentation part 188.7017385 magnetization 54.6589107
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14318.860567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98707E+01 rms(broyden)= 0.98703E+01
rms(prec ) = 0.99388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404845.61536837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82916903
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00918447
eigenvalues EBANDS = -2186.37149566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.51105692 eV
energy without entropy = -435.52024139 energy(sigma->0) = -435.51411841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.5784884E+02 (-0.1150950E+02)
number of electron 674.0000010 magnetization 66.5054949
augmentation part 198.5198209 magnetization 48.0181198
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.125767 electrons x Angstroem
Tr[quadrupol] -14309.697948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction 0.690134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67387E+01 rms(broyden)= 0.67385E+01
rms(prec ) = 0.69427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34200928
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404115.60540338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.42320815
PAW double counting = 52012.30680387 -50303.43600799
entropy T*S EENTRO = 0.00059896
eigenvalues EBANDS = -2777.81931366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66221341 eV
energy without entropy = -377.66281237 energy(sigma->0) = -377.66241306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10041
total energy-change (2. order) :-0.1356190E+03 (-0.1733907E+02)
number of electron 674.0000010 magnetization 63.5897030
augmentation part 194.0901943 magnetization 52.6183225
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.825882 electrons x Angstroem
Tr[quadrupol] -14331.010292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.097534 eV
added-field ion interaction -37.258164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92431E+01 rms(broyden)= 0.92429E+01
rms(prec ) = 0.10570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
1.3719 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.29663975
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404903.09514486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.35454354
PAW double counting = 57020.38402193 -55356.98932712
entropy T*S EENTRO = 0.01737792
eigenvalues EBANDS = -2028.37525698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.28125446 eV
energy without entropy = -513.29863238 energy(sigma->0) = -513.28704710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10092
total energy-change (2. order) : 0.8313045E+02 (-0.7274785E+01)
number of electron 674.0000010 magnetization 62.1236351
augmentation part 199.7993584 magnetization 49.5322830
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.712926 electrons x Angstroem
Tr[quadrupol] -14321.914955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085839 eV
added-field ion interaction 14.510233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58857E+01 rms(broyden)= 0.58855E+01
rms(prec ) = 0.74326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
1.6801 0.5204 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.07673173
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404381.07306004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38239241
PAW double counting = 59993.10995377 -58362.93151205
entropy T*S EENTRO = 0.00058193
eigenvalues EBANDS = -2489.84178171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.15080258 eV
energy without entropy = -430.15138451 energy(sigma->0) = -430.15099656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.3662639E+02 (-0.4376917E+01)
number of electron 674.0000010 magnetization 59.7393432
augmentation part 199.4418274 magnetization 47.0594505
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.356970 electrons x Angstroem
Tr[quadrupol] -14313.812022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162524 eV
added-field ion interaction -19.965945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74739E+01 rms(broyden)= 0.74736E+01
rms(prec ) = 0.10414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
2.1480 0.7303 0.3035 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.52386878
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404173.68248077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18754031
PAW double counting = 60842.04905882 -59219.88337273
entropy T*S EENTRO = 0.00633440
eigenvalues EBANDS = -2691.10403310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.77719292 eV
energy without entropy = -466.78352732 energy(sigma->0) = -466.77930439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) : 0.7013813E+02 (-0.4591179E+01)
number of electron 674.0000010 magnetization 57.8759714
augmentation part 201.5467708 magnetization 39.0982522
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.256882 electrons x Angstroem
Tr[quadrupol] -14322.138983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046217 eV
added-field ion interaction 21.897308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45054E+01 rms(broyden)= 0.45050E+01
rms(prec ) = 0.52223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.3056 0.7454 0.3334 0.2639 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.50342889
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404344.95189216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.01245888
PAW double counting = 61941.28251160 -60329.07947068
entropy T*S EENTRO = 0.00296125
eigenvalues EBANDS = -2484.53495569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.63906653 eV
energy without entropy = -396.64202778 energy(sigma->0) = -396.64005362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9625
total energy-change (2. order) : 0.2116493E+02 (-0.8076414E+00)
number of electron 674.0000010 magnetization 56.9168373
augmentation part 201.4717199 magnetization 41.3133220
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.315149 electrons x Angstroem
Tr[quadrupol] -14322.256015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002906 eV
added-field ion interaction 4.550211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23586E+01 rms(broyden)= 0.23585E+01
rms(prec ) = 0.25712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.9885 0.7897 0.7897 0.2977 0.2977 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19964299
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404390.90077996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.67236488
PAW double counting = 62488.38335657 -60879.62085425
entropy T*S EENTRO = 0.00800189
eigenvalues EBANDS = -2396.34176247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.47413898 eV
energy without entropy = -375.48214087 energy(sigma->0) = -375.47680628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.1895948E+00 (-0.6460411E+00)
number of electron 674.0000010 magnetization 55.9480707
augmentation part 201.1532149 magnetization 40.1888356
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.170994 electrons x Angstroem
Tr[quadrupol] -14320.616464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction 2.468859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17755E+01 rms(broyden)= 0.17754E+01
rms(prec ) = 0.20027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9394 0.8198 0.8198 0.5045 0.2774 0.2774 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12034177
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404368.17303261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.61818325
PAW double counting = 61705.38277791 -60085.99223224
entropy T*S EENTRO = -0.00133191
eigenvalues EBANDS = -2427.36514173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28454420 eV
energy without entropy = -375.28321229 energy(sigma->0) = -375.28410023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10066
total energy-change (2. order) :-0.1404749E+01 (-0.2106606E+00)
number of electron 674.0000010 magnetization 54.2326045
augmentation part 200.9459593 magnetization 38.3243067
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041949 electrons x Angstroem
Tr[quadrupol] -14320.889087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.605669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12761E+01 rms(broyden)= 0.12761E+01
rms(prec ) = 0.13417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
1.9923 0.9116 0.9116 0.7087 0.2912 0.2912 0.1070 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25795524
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404385.11817387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.30517403
PAW double counting = 61690.34273197 -60070.03503100
entropy T*S EENTRO = -0.00551414
eigenvalues EBANDS = -2408.56232639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.68929279 eV
energy without entropy = -376.68377865 energy(sigma->0) = -376.68745474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) :-0.3566970E+01 (-0.1079382E+00)
number of electron 674.0000010 magnetization 51.8954112
augmentation part 200.7965477 magnetization 35.4744218
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123778 electrons x Angstroem
Tr[quadrupol] -14321.723662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -1.417832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11368E+01 rms(broyden)= 0.11367E+01
rms(prec ) = 0.12665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
2.0021 1.0370 1.0370 0.6598 0.1070 0.3680 0.2855 0.2855 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23405788
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404423.10230586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.47146198
PAW double counting = 61836.47079938 -60216.96193297
entropy T*S EENTRO = -0.00568493
eigenvalues EBANDS = -2368.48854928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.25626244 eV
energy without entropy = -380.25057751 energy(sigma->0) = -380.25436746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.5520909E+01 (-0.1634150E+00)
number of electron 674.0000010 magnetization 49.3798184
augmentation part 200.5512102 magnetization 33.1749353
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.158596 electrons x Angstroem
Tr[quadrupol] -14322.736754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction -1.816666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11375E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.13455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.9523 1.2242 1.2242 0.5709 0.5709 0.5769 0.2849 0.2849 0.1070 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83493584
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404467.29037537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76605038
PAW double counting = 61816.91482846 -60196.05773340
entropy T*S EENTRO = 0.00410830
eigenvalues EBANDS = -2328.07487680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.77717122 eV
energy without entropy = -385.78127952 energy(sigma->0) = -385.77854065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.4818905E+01 (-0.2139799E+00)
number of electron 674.0000010 magnetization 46.6210008
augmentation part 200.2215410 magnetization 31.4909735
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.068378 electrons x Angstroem
Tr[quadrupol] -14323.607760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -0.783246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82935E+00 rms(broyden)= 0.82932E+00
rms(prec ) = 0.88723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
1.8105 1.4596 1.4596 0.9836 0.5897 0.5897 0.1070 0.2872 0.2872 0.2538
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86895527
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404500.34962638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.87740844
PAW double counting = 61674.73443908 -60051.46566315
entropy T*S EENTRO = 0.00561279
eigenvalues EBANDS = -2300.39309337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.59607596 eV
energy without entropy = -390.60168875 energy(sigma->0) = -390.59794689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.4425528E+01 (-0.9567741E-01)
number of electron 674.0000010 magnetization 45.3155714
augmentation part 200.0999879 magnetization 30.7121217
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.010657 electrons x Angstroem
Tr[quadrupol] -14324.456940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.005114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67560E+00 rms(broyden)= 0.67557E+00
rms(prec ) = 0.69729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
1.6862 1.6862 1.3637 1.0408 0.5451 0.5451 0.4943 0.1070 0.2860 0.2860
0.2487 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64722037
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404523.96972795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.75092854
PAW double counting = 61603.07977111 -59978.77213074
entropy T*S EENTRO = -0.00068078
eigenvalues EBANDS = -2279.88287573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02160380 eV
energy without entropy = -395.02092302 energy(sigma->0) = -395.02137688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.1327604E+01 (-0.2560334E-01)
number of electron 674.0000010 magnetization 42.2653440
augmentation part 200.0743878 magnetization 28.0170404
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.001678 electrons x Angstroem
Tr[quadrupol] -14324.694002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62332E+00 rms(broyden)= 0.62332E+00
rms(prec ) = 0.64218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.0822 2.0822 0.7939 0.7939 0.8941 0.8941 0.7475 0.1070 0.2861 0.2861
0.2903 0.2386 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151673
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404529.23263847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.85739586
PAW double counting = 61598.29155872 -59974.04175644
entropy T*S EENTRO = -0.00511179
eigenvalues EBANDS = -2274.98606390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.34920793 eV
energy without entropy = -396.34409614 energy(sigma->0) = -396.34750400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.2893329E+01 (-0.7541596E-01)
number of electron 674.0000010 magnetization 38.8797750
augmentation part 200.1086744 magnetization 25.6915996
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.038687 electrons x Angstroem
Tr[quadrupol] -14325.031575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 0.364845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61635E+00 rms(broyden)= 0.61634E+00
rms(prec ) = 0.63834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.4941 2.1742 1.0074 1.0074 0.7738 0.7738 0.7483 0.1070 0.3482 0.2866
0.2866 0.2673 0.2057 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01713867
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404532.20632708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93775597
PAW double counting = 61572.98616074 -59948.88112409
entropy T*S EENTRO = -0.01139637
eigenvalues EBANDS = -2273.21063608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.24253686 eV
energy without entropy = -399.23114049 energy(sigma->0) = -399.23873807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.2758432E+01 (-0.9065254E-01)
number of electron 674.0000010 magnetization 36.4641374
augmentation part 200.1389633 magnetization 24.6368606
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.107365 electrons x Angstroem
Tr[quadrupol] -14325.131364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -2.831515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54766E+00 rms(broyden)= 0.54765E+00
rms(prec ) = 0.57625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.5473 2.2168 1.0515 1.0515 0.8247 0.8247 0.6164 0.1070 0.3517 0.3517
0.2863 0.2863 0.2479 0.2096 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82048514
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404532.31205703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.09280063
PAW double counting = 61526.58837085 -59902.35785388
entropy T*S EENTRO = -0.01971685
eigenvalues EBANDS = -2270.93888884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00096861 eV
energy without entropy = -401.98125177 energy(sigma->0) = -401.99439633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.2172877E+01 (-0.4551703E-01)
number of electron 674.0000010 magnetization 32.2915895
augmentation part 200.1252456 magnetization 21.5290287
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.121299 electrons x Angstroem
Tr[quadrupol] -14325.218064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -4.646666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49911E+00 rms(broyden)= 0.49910E+00
rms(prec ) = 0.51445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
2.8735 2.0940 1.2439 1.2439 0.9303 0.9303 0.6117 0.5649 0.5649 0.1070
0.2863 0.2863 0.3139 0.2496 0.2085 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00524084
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404529.45338695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.41177007
PAW double counting = 61497.18747437 -59872.83026830
entropy T*S EENTRO = -0.01871630
eigenvalues EBANDS = -2272.60185084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17384575 eV
energy without entropy = -404.15512945 energy(sigma->0) = -404.16760698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12630
total energy-change (2. order) :-0.3312232E+01 (-0.1042232E+00)
number of electron 674.0000010 magnetization 23.8999013
augmentation part 200.0628391 magnetization 14.5762893
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.104351 electrons x Angstroem
Tr[quadrupol] -14325.472626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -4.620125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44729E+00 rms(broyden)= 0.44728E+00
rms(prec ) = 0.45730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
5.4291 1.9694 1.6028 1.6028 0.9569 0.9569 0.6989 0.6030 0.6030 0.1070
0.2864 0.2864 0.3463 0.3013 0.2465 0.2076 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03189428
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404524.90819532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.68138693
PAW double counting = 61481.05431051 -59856.97248308
entropy T*S EENTRO = -0.00776933
eigenvalues EBANDS = -2277.49111348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.48607813 eV
energy without entropy = -407.47830880 energy(sigma->0) = -407.48348835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) :-0.3808323E+01 (-0.2642727E+00)
number of electron 674.0000010 magnetization 22.7573623
augmentation part 200.0144045 magnetization 17.4030617
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.068592 electrons x Angstroem
Tr[quadrupol] -14325.904675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -2.627591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60639E+00 rms(broyden)= 0.60636E+00
rms(prec ) = 0.64786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
5.6873 1.9947 1.6404 1.6404 0.9587 0.9587 0.6970 0.6092 0.6092 0.1070
0.2863 0.2863 0.3544 0.3109 0.2464 0.2077 0.2036 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02460859
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404507.53727200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50815615
PAW double counting = 61437.88164991 -59814.63897995
entropy T*S EENTRO = -0.02458271
eigenvalues EBANDS = -2296.63387295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29440159 eV
energy without entropy = -411.26981888 energy(sigma->0) = -411.28620736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.1361074E+01 (-0.8171850E-02)
number of electron 674.0000010 magnetization 23.0184981
augmentation part 199.9890113 magnetization 18.2621356
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081046 electrons x Angstroem
Tr[quadrupol] -14325.805440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.104678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56651E+00 rms(broyden)= 0.56651E+00
rms(prec ) = 0.58847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
5.6603 1.9766 1.6229 1.6229 0.9561 0.9561 0.7047 0.6067 0.6067 0.2045
0.1070 0.3636 0.2862 0.2862 0.3131 0.2468 0.2084 0.2037 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54746757
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404502.28719885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13272477
PAW double counting = 61424.05402343 -59800.94069337
entropy T*S EENTRO = -0.02295796
eigenvalues EBANDS = -2301.26473252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65547557 eV
energy without entropy = -412.63251761 energy(sigma->0) = -412.64782291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.9210413E-01 (-0.1318007E-02)
number of electron 674.0000010 magnetization 23.3446351
augmentation part 199.9924816 magnetization 18.4321409
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.078716 electrons x Angstroem
Tr[quadrupol] -14325.835931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.015394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56801E+00 rms(broyden)= 0.56801E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
5.6009 1.9815 1.6129 1.6129 0.9531 0.9531 0.5014 0.7099 0.6058 0.6058
0.1070 0.3696 0.2862 0.2862 0.3160 0.2465 0.2084 0.2037 0.1612 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63676288
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404504.24769452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04077502
PAW double counting = 61429.00944151 -59805.88733131
entropy T*S EENTRO = -0.02390646
eigenvalues EBANDS = -2299.40151819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74757970 eV
energy without entropy = -412.72367324 energy(sigma->0) = -412.73961088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.1313393E+00 (-0.4080539E-03)
number of electron 674.0000010 magnetization 24.1206267
augmentation part 199.9901912 magnetization 19.0300478
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.078566 electrons x Angstroem
Tr[quadrupol] -14325.868727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.009647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56306E+00 rms(broyden)= 0.56306E+00
rms(prec ) = 0.58795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
5.5432 2.0206 1.3689 1.5933 1.5933 0.9450 0.9450 0.7124 0.6047 0.6047
0.1070 0.3225 0.3225 0.2864 0.2864 0.3383 0.3102 0.2467 0.2076 0.2035
0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64251059
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404506.21504939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17182293
PAW double counting = 61432.30793865 -59809.16062506
entropy T*S EENTRO = -0.02477880
eigenvalues EBANDS = -2297.46395065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61624036 eV
energy without entropy = -412.59146156 energy(sigma->0) = -412.60798076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) : 0.1751048E+00 (-0.8507918E-03)
number of electron 674.0000010 magnetization 28.3541027
augmentation part 199.9906922 magnetization 22.8152040
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081690 electrons x Angstroem
Tr[quadrupol] -14325.919843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -3.129346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55024E+00 rms(broyden)= 0.55024E+00
rms(prec ) = 0.57432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
5.7871 3.6368 2.0346 1.5580 1.5580 0.9228 0.9228 0.6837 0.6260 0.6260
0.6314 0.6314 0.1070 0.3609 0.2863 0.2863 0.3074 0.2498 0.2406 0.2064
0.2031 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52279617
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404509.75369151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35975405
PAW double counting = 61435.78660149 -59812.58290178
entropy T*S EENTRO = -0.02629611
eigenvalues EBANDS = -2293.87328926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44113559 eV
energy without entropy = -412.41483948 energy(sigma->0) = -412.43237022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15712
total energy-change (2. order) : 0.4858797E+00 (-0.1375448E-01)
number of electron 674.0000010 magnetization 33.1953134
augmentation part 200.0503406 magnetization 25.1032765
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107513 electrons x Angstroem
Tr[quadrupol] -14326.012031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -4.118545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49524E+00 rms(broyden)= 0.49522E+00
rms(prec ) = 0.51833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
6.0033 6.2463 1.9602 1.5659 1.5659 0.9263 0.9263 0.8231 0.8231 0.6459
0.6112 0.6112 0.4192 0.1070 0.2863 0.2863 0.3190 0.2734 0.2594 0.2447
0.2066 0.2033 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53345494
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404518.13143666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16429292
PAW double counting = 61448.37262078 -59825.21931643
entropy T*S EENTRO = -0.01266851
eigenvalues EBANDS = -2284.78809431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95525592 eV
energy without entropy = -411.94258741 energy(sigma->0) = -411.95103308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16561
total energy-change (2. order) : 0.1800125E-01 (-0.2092933E-01)
number of electron 674.0000010 magnetization 36.3575392
augmentation part 200.0853768 magnetization 26.6087370
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123103 electrons x Angstroem
Tr[quadrupol] -14326.012708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -4.715769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63310E+00 rms(broyden)= 0.63309E+00
rms(prec ) = 0.65587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
6.7475 5.9238 1.9446 1.5756 1.5756 0.9407 0.9407 0.8223 0.8223 0.6108
0.6108 0.6414 0.4222 0.1070 0.2863 0.2863 0.3194 0.2722 0.2621 0.2451
0.2066 0.2033 0.1750 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93612512
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404520.42961605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72902524
PAW double counting = 61482.58021609 -59859.87955822
entropy T*S EENTRO = -0.00895155
eigenvalues EBANDS = -2281.99038668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93725467 eV
energy without entropy = -411.92830313 energy(sigma->0) = -411.93427083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) : 0.2920650E+00 (-0.3758837E-02)
number of electron 674.0000010 magnetization 24.3784345
augmentation part 200.0718749 magnetization 14.1220632
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.127309 electrons x Angstroem
Tr[quadrupol] -14326.103257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -4.876869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76786E+00 rms(broyden)= 0.76786E+00
rms(prec ) = 0.78438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
7.8312 2.0332 2.0385 1.6360 1.5582 1.5582 0.9216 0.9216 0.8209 0.8209
0.6800 0.5983 0.5983 0.5313 0.1070 0.2863 0.2863 0.3374 0.3000 0.2540
0.2441 0.2031 0.2060 0.2091 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77499435
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404526.38037856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26983415
PAW double counting = 61513.99068832 -59891.51243966
entropy T*S EENTRO = 0.00142326
eigenvalues EBANDS = -2275.91520292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64518970 eV
energy without entropy = -411.64661296 energy(sigma->0) = -411.64566412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17364
total energy-change (2. order) :-0.1615191E+01 (-0.6355912E-01)
number of electron 674.0000010 magnetization 18.6715619
augmentation part 200.1149625 magnetization 11.7450059
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104934 electrons x Angstroem
Tr[quadrupol] -14325.374286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.019753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51543E+00 rms(broyden)= 0.51540E+00
rms(prec ) = 0.54370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
10.1160 2.2382 2.2382 2.0885 1.6641 1.6641 0.9850 0.9850 0.8732 0.8732
0.5836 0.5836 0.6082 0.6082 0.1070 0.3931 0.2863 0.2863 0.3134 0.2955
0.2514 0.2433 0.2066 0.2032 0.1749 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63226237
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404485.74510625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05930658
PAW double counting = 61378.00223300 -59754.94443314
entropy T*S EENTRO = -0.02265770
eigenvalues EBANDS = -2317.36787722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26038098 eV
energy without entropy = -413.23772328 energy(sigma->0) = -413.25282842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16631
total energy-change (2. order) :-0.4008978E+00 (-0.2813005E-01)
number of electron 674.0000010 magnetization 11.2281753
augmentation part 200.0894878 magnetization 6.8768529
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.066219 electrons x Angstroem
Tr[quadrupol] -14324.386948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -1.943954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52916E+00 rms(broyden)= 0.52914E+00
rms(prec ) = 0.54513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
14.4762 2.2641 2.2641 2.1564 1.7249 1.7249 1.1086 1.1086 0.8273 0.8273
0.5666 0.5666 0.5928 0.5928 0.5504 0.1070 0.2863 0.2863 0.3457 0.3067
0.2809 0.2524 0.2425 0.2066 0.2032 0.1750 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70825548
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404444.55293603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36126528
PAW double counting = 61316.44360754 -59693.48705952
entropy T*S EENTRO = -0.02511110
eigenvalues EBANDS = -2360.23519182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66127882 eV
energy without entropy = -413.63616771 energy(sigma->0) = -413.65290845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16610
total energy-change (2. order) :-0.7806013E+00 (-0.2422017E-01)
number of electron 674.0000010 magnetization 5.3122985
augmentation part 200.0983158 magnetization 3.6003333
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.023356 electrons x Angstroem
Tr[quadrupol] -14323.470724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.406911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44454E+00 rms(broyden)= 0.44452E+00
rms(prec ) = 0.45675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
17.4283 2.1645 2.1645 2.1759 1.7137 1.7137 1.1787 1.1787 0.7926 0.7926
0.5805 0.5805 0.6086 0.6086 0.5609 0.1070 0.3564 0.2863 0.2863 0.3093
0.2862 0.2593 0.2429 0.2259 0.2064 0.2033 0.1749 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24541116
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404401.94215241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20730164
PAW double counting = 61276.92420847 -59654.31897213
entropy T*S EENTRO = 0.00863201
eigenvalues EBANDS = -2403.69220023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44188012 eV
energy without entropy = -414.45051214 energy(sigma->0) = -414.44475746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15290
total energy-change (2. order) :-0.9335307E+00 (-0.1085203E-01)
number of electron 674.0000010 magnetization 4.6852099
augmentation part 200.1327155 magnetization 3.7893705
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003428 electrons x Angstroem
Tr[quadrupol] -14322.824376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.069960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24307E+00 rms(broyden)= 0.24306E+00
rms(prec ) = 0.25751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
17.5085 2.1651 2.1651 2.1724 1.7077 1.7077 1.1833 1.1833 0.7880 0.7880
0.5806 0.5806 0.6101 0.6101 0.5567 0.1070 0.3539 0.2863 0.2863 0.3072
0.2836 0.2590 0.2430 0.2150 0.2058 0.2034 0.1749 0.1894 0.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58237711
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404374.01099515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04720221
PAW double counting = 61257.06623503 -59634.67892206
entropy T*S EENTRO = 0.01007608
eigenvalues EBANDS = -2431.51727542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37541083 eV
energy without entropy = -415.38548691 energy(sigma->0) = -415.37876952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.1783412E+00 (-0.2881726E-03)
number of electron 674.0000010 magnetization 4.7014595
augmentation part 200.1386177 magnetization 3.9233592
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.002853 electrons x Angstroem
Tr[quadrupol] -14322.754086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.049699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21896E+00 rms(broyden)= 0.21896E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
17.4076 2.2018 2.2018 2.1527 1.6990 1.6990 1.1820 1.1820 0.7774 0.7774
0.6182 0.6182 0.5755 0.5755 0.5509 0.3157 0.3157 0.1070 0.3504 0.2863
0.2863 0.3079 0.2820 0.2542 0.2428 0.1749 0.2071 0.2027 0.2027 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60263819
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404370.52713082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84149621
PAW double counting = 61261.52776719 -59639.20367738
entropy T*S EENTRO = 0.00805309
eigenvalues EBANDS = -2434.92878989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55375203 eV
energy without entropy = -415.56180513 energy(sigma->0) = -415.55643640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.4953555E-01 (-0.8096073E-04)
number of electron 674.0000010 magnetization 3.3311513
augmentation part 200.1410299 magnetization 2.5615282
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.003885 electrons x Angstroem
Tr[quadrupol] -14322.728854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.056087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21368E+00 rms(broyden)= 0.21368E+00
rms(prec ) = 0.22546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
19.2294 2.2267 2.2267 1.9341 1.7397 1.7397 1.1272 1.1272 1.0795 1.0795
0.7326 0.7326 0.6315 0.6315 0.5914 0.5914 0.5807 0.1070 0.3707 0.2863
0.2863 0.3194 0.2990 0.2628 0.2484 0.2429 0.2066 0.2032 0.1899 0.1750
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59625053
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404369.40477343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78906407
PAW double counting = 61268.30331221 -59646.02859913
entropy T*S EENTRO = 0.00792886
eigenvalues EBANDS = -2435.99236207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60328758 eV
energy without entropy = -415.61121644 energy(sigma->0) = -415.60593054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15802
total energy-change (2. order) :-0.5028317E+00 (-0.2816770E-02)
number of electron 674.0000010 magnetization 1.8525554
augmentation part 200.1773809 magnetization 1.4433751
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.009390 electrons x Angstroem
Tr[quadrupol] -14321.952836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.079545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14486E+00 rms(broyden)= 0.14486E+00
rms(prec ) = 0.15320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
21.1613 1.9727 1.9727 2.1311 2.1311 1.5076 1.5076 1.5316 1.0452 1.0452
0.7474 0.7474 0.6378 0.6378 0.6009 0.5581 0.5581 0.4973 0.1070 0.3543
0.2863 0.2863 0.3122 0.2929 0.2537 0.2437 0.2437 0.2066 0.2032 0.1899
0.1750 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73188045
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404343.40285565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12263129
PAW double counting = 61336.05731007 -59714.46351281
entropy T*S EENTRO = 0.00356195
eigenvalues EBANDS = -2461.28102593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10611926 eV
energy without entropy = -416.10968121 energy(sigma->0) = -416.10730658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15634
total energy-change (2. order) :-0.2902762E+00 (-0.2262605E-02)
number of electron 674.0000010 magnetization 1.0917289
augmentation part 200.2110388 magnetization 1.0279966
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.049777 electrons x Angstroem
Tr[quadrupol] -14321.310755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.203877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11253E+00 rms(broyden)= 0.11253E+00
rms(prec ) = 0.11663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
21.8771 2.3473 2.3473 1.8865 1.8865 1.6083 1.6083 1.4092 1.0762 1.0762
0.7996 0.7996 0.6407 0.6407 0.6311 0.5343 0.5343 0.5590 0.1070 0.3777
0.2863 0.2863 0.3285 0.3071 0.2789 0.2517 0.2417 0.2417 0.2066 0.2032
0.1898 0.1750 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85614271
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404319.07094614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66798633
PAW double counting = 61368.91602802 -59747.73561348
entropy T*S EENTRO = 0.00151085
eigenvalues EBANDS = -2487.15739515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39639548 eV
energy without entropy = -416.39790633 energy(sigma->0) = -416.39689910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14198
total energy-change (2. order) :-0.1549924E+00 (-0.9132602E-03)
number of electron 674.0000010 magnetization 1.0525703
augmentation part 200.2224440 magnetization 1.1560955
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.073944 electrons x Angstroem
Tr[quadrupol] -14320.901728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 4.376961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10246E+00 rms(broyden)= 0.10246E+00
rms(prec ) = 0.10571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
22.1320 2.3943 2.3943 1.9092 1.9092 1.5542 1.5542 1.4024 1.1300 1.1300
0.8509 0.8509 0.6414 0.6414 0.6361 0.5337 0.5337 0.5420 0.5420 0.1070
0.3526 0.2863 0.2863 0.3176 0.2920 0.2643 0.2514 0.2435 0.2356 0.2066
0.2032 0.1898 0.1750 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02913836
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404303.65013097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43467967
PAW double counting = 61378.38777034 -59757.28787726
entropy T*S EENTRO = 0.00077780
eigenvalues EBANDS = -2504.59163720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55138789 eV
energy without entropy = -416.55216569 energy(sigma->0) = -416.55164716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12537
total energy-change (2. order) :-0.5627958E-01 (-0.3998874E-03)
number of electron 674.0000010 magnetization 1.0232094
augmentation part 200.2226031 magnetization 1.1272804
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.079389 electrons x Angstroem
Tr[quadrupol] -14320.650407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 5.172988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94947E-01 rms(broyden)= 0.94946E-01
rms(prec ) = 0.10033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.5944 2.3762 2.3762 1.9261 1.9261 1.4690 1.4690 1.4908 1.1416 1.1416
0.9323 0.9323 0.6506 0.6506 0.6526 0.6379 0.6379 0.5634 0.5634 0.1070
0.3652 0.2863 0.2863 0.3275 0.3000 0.2867 0.2524 0.2423 0.2423 0.2066
0.2032 0.1750 0.1902 0.1884 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82514092
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404296.25408878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36937653
PAW double counting = 61377.49726982 -59756.31063133
entropy T*S EENTRO = 0.00063411
eigenvalues EBANDS = -2512.86126012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60766747 eV
energy without entropy = -416.60830158 energy(sigma->0) = -416.60787884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) :-0.7359307E-01 (-0.4940118E-03)
number of electron 674.0000010 magnetization 0.6196228
augmentation part 200.2227498 magnetization 0.7083992
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.078977 electrons x Angstroem
Tr[quadrupol] -14320.337952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 5.146137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73386E-01 rms(broyden)= 0.73385E-01
rms(prec ) = 0.79010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
23.2134 2.4292 2.4292 1.9529 1.9529 2.0006 1.3656 1.3656 1.1244 1.0678
1.0678 0.7873 0.7873 0.6951 0.6951 0.6326 0.6326 0.5726 0.5726 0.4551
0.1070 0.3541 0.2863 0.2863 0.3140 0.3005 0.2725 0.2518 0.2419 0.2419
0.2066 0.2032 0.1898 0.1750 0.1653 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79829274
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404287.58626155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29787419
PAW double counting = 61370.65272486 -59749.27935937
entropy T*S EENTRO = 0.00030957
eigenvalues EBANDS = -2521.69073233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68126054 eV
energy without entropy = -416.68157011 energy(sigma->0) = -416.68136373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12819
total energy-change (2. order) :-0.1225494E+00 (-0.6387174E-03)
number of electron 674.0000010 magnetization 0.5374603
augmentation part 200.2232711 magnetization 0.6716057
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.083568 electrons x Angstroem
Tr[quadrupol] -14319.992536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 5.195973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55468E-01 rms(broyden)= 0.55466E-01
rms(prec ) = 0.56781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
23.4235 2.6796 2.6796 1.9652 1.9652 2.1649 1.3527 1.3527 1.4240 1.1352
1.1352 0.8090 0.8090 0.7108 0.7108 0.6293 0.6293 0.5640 0.5640 0.5530
0.1070 0.3780 0.2863 0.2863 0.3455 0.3111 0.2956 0.2641 0.2522 0.2411
0.2411 0.2066 0.2032 0.1898 0.1750 0.1651 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84810608
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404277.13495363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17797437
PAW double counting = 61357.68779950 -59736.08019153
entropy T*S EENTRO = 0.00084601
eigenvalues EBANDS = -2532.42928216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80380997 eV
energy without entropy = -416.80465599 energy(sigma->0) = -416.80409198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13490
total energy-change (2. order) :-0.9896121E-01 (-0.1030824E-02)
number of electron 674.0000010 magnetization 0.4844093
augmentation part 200.2223511 magnetization 0.5942935
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090048 electrons x Angstroem
Tr[quadrupol] -14319.556752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 5.330174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68371E-01 rms(broyden)= 0.68369E-01
rms(prec ) = 0.75605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
23.4601 3.2018 1.9704 1.9704 2.2140 2.2140 1.7785 1.3782 1.3782 1.1464
1.1464 0.8286 0.8286 0.7214 0.7214 0.6233 0.6233 0.5713 0.5713 0.5747
0.5153 0.1070 0.3597 0.2863 0.2863 0.3234 0.3060 0.2913 0.2602 0.2508
0.2419 0.2395 0.2066 0.2032 0.1898 0.1750 0.1651 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98227486
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404264.31766607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07255728
PAW double counting = 61359.36140430 -59737.63101031
entropy T*S EENTRO = 0.00057664
eigenvalues EBANDS = -2545.49679926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90277118 eV
energy without entropy = -416.90334783 energy(sigma->0) = -416.90296340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) : 0.1575996E-02 (-0.5170562E-03)
number of electron 674.0000010 magnetization 0.2153216
augmentation part 200.2196014 magnetization 0.3014693
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.086333 electrons x Angstroem
Tr[quadrupol] -14319.277472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 4.852714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55919E-01 rms(broyden)= 0.55918E-01
rms(prec ) = 0.59763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
23.6550 4.4062 1.9773 1.9773 2.0227 2.0227 2.0266 1.4261 1.4261 1.1199
1.1199 0.8587 0.8587 0.8406 0.8406 0.6311 0.6311 0.6349 0.5653 0.5653
0.5658 0.1070 0.3727 0.3523 0.2863 0.2863 0.3093 0.2998 0.2786 0.2546
0.2487 0.2418 0.2397 0.2066 0.2032 0.1898 0.1750 0.1651 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50483385
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404256.74523449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05873230
PAW double counting = 61361.43043730 -59739.68761100
entropy T*S EENTRO = 0.00049900
eigenvalues EBANDS = -2552.58874351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90119519 eV
energy without entropy = -416.90169419 energy(sigma->0) = -416.90136152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13140
total energy-change (2. order) :-0.1064851E+00 (-0.1042446E-02)
number of electron 674.0000010 magnetization 0.0705031
augmentation part 200.2217511 magnetization 0.1563910
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.070962 electrons x Angstroem
Tr[quadrupol] -14318.902707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.565263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40312E-01 rms(broyden)= 0.40310E-01
rms(prec ) = 0.46075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
23.8506 4.9191 2.2348 2.2348 1.9629 1.9629 1.9527 1.4243 1.4243 1.0677
1.0677 0.9001 0.9001 0.8426 0.8426 0.6291 0.6291 0.6483 0.5570 0.5570
0.5610 0.5610 0.1070 0.3780 0.2863 0.2863 0.3454 0.3101 0.3014 0.2723
0.2531 0.2465 0.2431 0.2377 0.2066 0.2032 0.1898 0.1750 0.1652 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21745312
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404246.45698802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92331672
PAW double counting = 61360.01134903 -59738.30650449
entropy T*S EENTRO = 0.00032681
eigenvalues EBANDS = -2561.52252486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00768032 eV
energy without entropy = -417.00800713 energy(sigma->0) = -417.00778926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12421
total energy-change (2. order) :-0.9246802E-01 (-0.5958594E-03)
number of electron 674.0000010 magnetization 0.0719411
augmentation part 200.2240619 magnetization 0.1433287
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.062032 electrons x Angstroem
Tr[quadrupol] -14318.695821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 2.931530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24705E-01 rms(broyden)= 0.24704E-01
rms(prec ) = 0.26564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
23.8540 6.3577 2.4078 2.4078 1.9587 1.9587 2.0433 1.4079 1.4079 1.1332
1.1332 1.0326 1.0326 0.8169 0.8169 0.6320 0.6320 0.6618 0.6555 0.6555
0.5604 0.5604 0.4346 0.1070 0.3610 0.2863 0.2863 0.3338 0.3112 0.2981
0.2708 0.2522 0.2438 0.2438 0.2379 0.2066 0.2032 0.1898 0.1750 0.1652
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58375476
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404240.44634511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82526673
PAW double counting = 61355.54773199 -59733.81158968
entropy T*S EENTRO = 0.00077051
eigenvalues EBANDS = -2566.92562891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10014834 eV
energy without entropy = -417.10091885 energy(sigma->0) = -417.10040518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12726
total energy-change (2. order) :-0.8303277E-01 (-0.7851417E-03)
number of electron 674.0000010 magnetization 0.0378612
augmentation part 200.2231104 magnetization 0.0713075
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.049029 electrons x Angstroem
Tr[quadrupol] -14318.500325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 2.170734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24064E-01 rms(broyden)= 0.24063E-01
rms(prec ) = 0.26618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
23.7621 8.5158 2.3844 2.3844 2.2804 1.9620 1.9620 1.4066 1.4066 1.2060
1.2060 1.0603 1.0603 0.8356 0.8356 0.6298 0.6298 0.6717 0.6717 0.6707
0.5618 0.5618 0.5434 0.1070 0.3810 0.2863 0.2863 0.3531 0.3197 0.3014
0.3014 0.2685 0.2521 0.2434 0.2434 0.2379 0.2066 0.2032 0.1898 0.1750
0.1652 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82300143
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404235.67238386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75018158
PAW double counting = 61357.18645790 -59735.43693914
entropy T*S EENTRO = 0.00092920
eigenvalues EBANDS = -2570.96031960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18318111 eV
energy without entropy = -417.18411031 energy(sigma->0) = -417.18349084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.6480701E-01 (-0.2912740E-03)
number of electron 674.0000010 magnetization -0.0385224
augmentation part 200.2196353 magnetization -0.0192119
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036201 electrons x Angstroem
Tr[quadrupol] -14318.397397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.494759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15352E-01 rms(broyden)= 0.15351E-01
rms(prec ) = 0.16747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.8576 9.6160 2.4655 2.4655 2.3153 1.9601 1.9601 1.4077 1.4077 1.1793
1.1793 1.0658 1.0658 0.8561 0.8561 0.7420 0.7420 0.6315 0.6315 0.6983
0.5602 0.5602 0.5695 0.4546 0.1070 0.2863 0.2863 0.3621 0.3496 0.3116
0.3014 0.2917 0.2679 0.2523 0.2436 0.2436 0.2375 0.2066 0.2032 0.1898
0.1750 0.1652 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14705854
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404233.60888422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68620565
PAW double counting = 61360.02364645 -59738.31274334
entropy T*S EENTRO = 0.00078411
eigenvalues EBANDS = -2572.30994668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24798811 eV
energy without entropy = -417.24877222 energy(sigma->0) = -417.24824948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.5752376E-01 (-0.1065497E-03)
number of electron 674.0000010 magnetization -0.1379553
augmentation part 200.2196114 magnetization -0.1125383
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.027848 electrons x Angstroem
Tr[quadrupol] -14318.362499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.066769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11507E-01 rms(broyden)= 0.11506E-01
rms(prec ) = 0.14167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
24.0938 10.7556 2.6260 2.6260 2.2536 1.9574 1.9574 1.5634 1.4052 1.4052
1.0971 1.0971 1.0401 1.0401 0.8238 0.8238 0.7026 0.7026 0.6309 0.6309
0.5595 0.5595 0.6074 0.5831 0.1070 0.3831 0.3588 0.2863 0.2863 0.3271
0.3056 0.3028 0.2744 0.2644 0.2518 0.2432 0.2432 0.2378 0.2066 0.2032
0.1898 0.1750 0.1652 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71908366
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404232.93902107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62529699
PAW double counting = 61360.40007947 -59738.73050977
entropy T*S EENTRO = 0.00061968
eigenvalues EBANDS = -2572.50695219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30551187 eV
energy without entropy = -417.30613155 energy(sigma->0) = -417.30571843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.5133914E-01 (-0.7937115E-04)
number of electron 674.0000010 magnetization -0.1213695
augmentation part 200.2215707 magnetization -0.0830112
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019880 electrons x Angstroem
Tr[quadrupol] -14318.351213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.702225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11447E-01 rms(broyden)= 0.11447E-01
rms(prec ) = 0.12126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
23.9779 11.2320 2.6902 2.6902 1.8368 1.8368 1.6271 1.6271 1.6719 0.8984
0.8984 0.7853 0.7853 0.7342 0.7342 0.5928 0.5928 0.5911 0.5911 0.4444
0.4444 0.1237 0.3734 0.3540 0.3401 0.3155 0.3114 0.1652 0.1675 0.1750
0.2951 0.1898 0.2031 0.2081 0.2708 0.2377 0.2434 0.2434 0.2522 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35455070
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404232.72645521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57271203
PAW double counting = 61358.38777088 -59736.73695162
entropy T*S EENTRO = 0.00070860
eigenvalues EBANDS = -2572.33507777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35685101 eV
energy without entropy = -417.35755962 energy(sigma->0) = -417.35708721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9477
total energy-change (2. order) :-0.9241915E-02 (-0.1076174E-04)
number of electron 674.0000010 magnetization -0.0674819
augmentation part 200.2213599 magnetization -0.0315985
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.016428 electrons x Angstroem
Tr[quadrupol] -14318.355661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.580308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84170E-02 rms(broyden)= 0.84169E-02
rms(prec ) = 0.92272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
23.8388 11.5472 2.7235 2.7235 1.8399 1.8399 1.8307 1.6297 1.6297 0.8880
0.8880 0.9061 0.9061 0.7403 0.7403 0.5948 0.5948 0.6082 0.6082 0.4724
0.4724 0.4080 0.1231 0.3605 0.3541 0.3319 0.1652 0.1675 0.1751 0.3105
0.2981 0.2981 0.1898 0.2033 0.2083 0.2687 0.2523 0.2523 0.2379 0.2432
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23263769
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404233.09750939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56553854
PAW double counting = 61359.18951507 -59737.54104003
entropy T*S EENTRO = 0.00062589
eigenvalues EBANDS = -2571.84175207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36609293 eV
energy without entropy = -417.36671882 energy(sigma->0) = -417.36630156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9103
total energy-change (2. order) :-0.4402034E-02 (-0.6526198E-05)
number of electron 674.0000010 magnetization -0.0491865
augmentation part 200.2203091 magnetization -0.0249216
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.011560 electrons x Angstroem
Tr[quadrupol] -14318.373080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.373857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70381E-02 rms(broyden)= 0.70379E-02
rms(prec ) = 0.90708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.8217 11.7024 2.6928 2.6928 1.8342 1.8342 2.1090 1.6291 1.6291 0.9912
0.9912 0.8717 0.8717 0.7470 0.7470 0.5950 0.5950 0.6281 0.6281 0.5153
0.5153 0.4327 0.1216 0.3829 0.3564 0.3478 0.1652 0.1675 0.1751 0.3225
0.1898 0.3090 0.2982 0.2032 0.2083 0.2864 0.2680 0.2524 0.2464 0.2428
0.2409 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02619035
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404233.97741436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56645962
PAW double counting = 61358.43438228 -59736.76926653
entropy T*S EENTRO = 0.00060067
eigenvalues EBANDS = -2570.77733837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37049496 eV
energy without entropy = -417.37109563 energy(sigma->0) = -417.37069519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7760
total energy-change (2. order) :-0.2486627E-02 (-0.3097109E-05)
number of electron 674.0000010 magnetization -0.0432765
augmentation part 200.2194616 magnetization -0.0254734
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.008747 electrons x Angstroem
Tr[quadrupol] -14318.389696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.282881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50600E-02 rms(broyden)= 0.50599E-02
rms(prec ) = 0.67033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
23.8144 11.7970 2.6618 2.6618 2.4544 1.8277 1.8277 1.6326 1.6326 1.1422
0.8849 0.8849 0.8476 0.7439 0.7439 0.6076 0.6076 0.7047 0.7047 0.5923
0.5923 0.4774 0.4230 0.1295 0.3700 0.3531 0.3457 0.3245 0.1675 0.1652
0.1751 0.3083 0.2977 0.1899 0.2031 0.2083 0.2830 0.2675 0.2525 0.2463
0.2421 0.2415 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93521609
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404234.71121248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56781916
PAW double counting = 61357.52627155 -59735.84838615
entropy T*S EENTRO = 0.00059950
eigenvalues EBANDS = -2569.96918063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37298159 eV
energy without entropy = -417.37358109 energy(sigma->0) = -417.37318142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7409
total energy-change (2. order) :-0.1673110E-02 (-0.2433824E-05)
number of electron 674.0000010 magnetization -0.0108736
augmentation part 200.2194358 magnetization 0.0025331
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.005976 electrons x Angstroem
Tr[quadrupol] -14318.403907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.175431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36410E-02 rms(broyden)= 0.36408E-02
rms(prec ) = 0.44195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
23.7390 11.9230 3.1643 2.5506 2.5506 1.8449 1.8449 1.6298 1.6298 1.4714
0.8793 0.8793 0.8934 0.8934 0.7542 0.7542 0.5971 0.5971 0.6195 0.6195
0.6200 0.5414 0.4129 0.1316 0.3933 0.3593 0.3521 0.3410 0.1652 0.1674
0.1751 0.3125 0.3125 0.2966 0.1899 0.2031 0.2083 0.2798 0.2675 0.2525
0.2460 0.2378 0.2428 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82776789
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404235.32943343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56847999
PAW double counting = 61356.96514966 -59735.28537738
entropy T*S EENTRO = 0.00062024
eigenvalues EBANDS = -2569.24775305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37465470 eV
energy without entropy = -417.37527494 energy(sigma->0) = -417.37486145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7613
total energy-change (2. order) :-0.9413942E-03 (-0.3032285E-05)
number of electron 674.0000010 magnetization 0.0080373
augmentation part 200.2195881 magnetization 0.0131177
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002827 electrons x Angstroem
Tr[quadrupol] -14318.421539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.074554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19364E-02 rms(broyden)= 0.19361E-02
rms(prec ) = 0.22585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
17.3769 11.9530 3.3550 2.1924 2.1924 1.8249 1.8249 1.3515 1.3515 1.1222
0.7965 0.7965 0.9233 0.6100 0.6100 0.6255 0.6255 0.5018 0.5018 0.4890
0.4170 0.1400 0.3746 0.3520 0.3520 0.1647 0.1677 0.1752 0.1897 0.2040
0.3163 0.3106 0.3035 0.2788 0.2687 0.2601 0.2334 0.2429 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72689183
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404236.12725727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57063162
PAW double counting = 61356.88746496 -59735.21035993
entropy T*S EENTRO = 0.00062002
eigenvalues EBANDS = -2568.34947870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37559609 eV
energy without entropy = -417.37621611 energy(sigma->0) = -417.37580277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) :-0.1270893E-03 (-0.1288870E-05)
number of electron 674.0000010 magnetization 0.0029464
augmentation part 200.2194351 magnetization 0.0037437
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000473 electrons x Angstroem
Tr[quadrupol] -14318.428383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.029423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19710E-02 rms(broyden)= 0.19707E-02
rms(prec ) = 0.27122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
17.5145 12.0170 3.7196 2.3764 2.0547 1.8882 1.8882 1.3580 1.3580 1.3538
0.9909 0.7785 0.7785 0.6390 0.6390 0.6662 0.6662 0.5355 0.5355 0.4906
0.4357 0.1317 0.3752 0.3752 0.3412 0.3412 0.1648 0.1676 0.1751 0.1897
0.2031 0.3157 0.3082 0.3033 0.2775 0.2686 0.2344 0.2577 0.2435 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62291459
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404236.68307340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57329477
PAW double counting = 61356.70409921 -59735.02482979
entropy T*S EENTRO = 0.00062331
eigenvalues EBANDS = -2567.69464325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37572318 eV
energy without entropy = -417.37634649 energy(sigma->0) = -417.37593095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6791
total energy-change (2. order) :-0.5822932E-03 (-0.8740142E-06)
number of electron 674.0000010 magnetization 0.0018479
augmentation part 200.2194068 magnetization 0.0028790
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.003478 electrons x Angstroem
Tr[quadrupol] -14318.431429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.268113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16184E-02 rms(broyden)= 0.16181E-02
rms(prec ) = 0.23255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
18.1664 11.9687 4.1867 2.3598 2.0433 1.7804 1.7804 1.3934 1.3934 1.6808
1.0310 0.8195 0.8195 0.7413 0.7413 0.6235 0.6235 0.5379 0.5379 0.4982
0.4606 0.1255 0.3960 0.3960 0.3668 0.3668 0.1650 0.1677 0.1749 0.1896
0.2027 0.3157 0.3157 0.3029 0.2317 0.2799 0.2579 0.2435 0.2450 0.2450
0.2690 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38422419
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.06072696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57391371
PAW double counting = 61356.57908732 -59734.90198001
entropy T*S EENTRO = 0.00062685
eigenvalues EBANDS = -2567.07734194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37630548 eV
energy without entropy = -417.37693232 energy(sigma->0) = -417.37651442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5429
total energy-change (2. order) :-0.2154190E-03 (-0.3633296E-06)
number of electron 674.0000010 magnetization -0.0043554
augmentation part 200.2193452 magnetization -0.0030137
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.004222 electrons x Angstroem
Tr[quadrupol] -14318.433625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.350681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63492E-03 rms(broyden)= 0.63407E-03
rms(prec ) = 0.73407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
18.1434 11.9252 4.2933 2.3968 2.0962 1.7645 1.7645 1.3895 1.3895 1.7600
1.0591 0.8200 0.8200 0.8334 0.8334 0.6104 0.6104 0.5754 0.5754 0.5410
0.0755 0.5034 0.3933 0.3933 0.4079 0.3679 0.3647 0.1650 0.1677 0.1750
0.1895 0.2026 0.3155 0.3155 0.3028 0.2268 0.2796 0.2689 0.2689 0.2570
0.2404 0.2433 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30165593
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.23208939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57430349
PAW double counting = 61356.61266936 -59734.93640135
entropy T*S EENTRO = 0.00063248
eigenvalues EBANDS = -2566.82318278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37652090 eV
energy without entropy = -417.37715337 energy(sigma->0) = -417.37673172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6130
total energy-change (2. order) :-0.2589399E-03 (-0.3196244E-06)
number of electron 674.0000010 magnetization -0.0096660
augmentation part 200.2192335 magnetization -0.0071792
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.004075 electrons x Angstroem
Tr[quadrupol] -14318.435925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.338461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14636E-02 rms(broyden)= 0.14632E-02
rms(prec ) = 0.20467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
18.3936 11.9238 4.2738 2.4449 2.1005 1.4489 1.4489 1.7402 1.7402 1.7443
1.0289 1.0289 0.8304 0.8304 0.8605 0.6076 0.6076 0.6081 0.6081 0.0303
0.5449 0.5449 0.4481 0.4481 0.4110 0.3722 0.3625 0.1649 0.1677 0.1749
0.1895 0.2027 0.3282 0.3155 0.3041 0.3021 0.2234 0.2783 0.2686 0.2603
0.2522 0.2463 0.2411 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31387608
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.36768630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57454041
PAW double counting = 61356.54286132 -59734.86631426
entropy T*S EENTRO = 0.00064099
eigenvalues EBANDS = -2566.70058945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37677984 eV
energy without entropy = -417.37742083 energy(sigma->0) = -417.37699350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4028
total energy-change (2. order) :-0.1500953E-03 (-0.8139374E-07)
number of electron 674.0000010 magnetization -0.0085331
augmentation part 200.2191639 magnetization -0.0049219
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.004265 electrons x Angstroem
Tr[quadrupol] -14318.434869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.354290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12074E-02 rms(broyden)= 0.12070E-02
rms(prec ) = 0.16040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
12.6546 10.4297 3.5182 2.4145 1.9401 1.9401 1.4953 1.4953 1.4036 1.0438
0.9356 0.8196 0.8196 0.7205 0.7205 0.5939 0.5939 0.0370 0.5507 0.5507
0.5281 0.4322 0.4322 0.3896 0.3612 0.1749 0.1651 0.1677 0.1895 0.3394
0.3174 0.2238 0.2996 0.2971 0.2770 0.2662 0.2370 0.2545 0.2439 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29804723
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.42972556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57462268
PAW double counting = 61356.48948777 -59734.81273053
entropy T*S EENTRO = 0.00063789
eigenvalues EBANDS = -2566.62316079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37692993 eV
energy without entropy = -417.37756782 energy(sigma->0) = -417.37714256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2818
total energy-change (2. order) :-0.6523072E-04 (-0.1680204E-07)
number of electron 674.0000010 magnetization -0.0088709
augmentation part 200.2191972 magnetization -0.0055974
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.004399 electrons x Angstroem
Tr[quadrupol] -14318.431165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.365370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69519E-03 rms(broyden)= 0.69445E-03
rms(prec ) = 0.71007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
13.0794 10.3824 3.7557 2.3264 2.3264 1.5016 1.5016 1.8867 1.3231 1.3231
0.9375 0.7935 0.7935 0.7383 0.7383 0.5781 0.5781 0.5807 0.5807 0.0330
0.5465 0.4528 0.4528 0.3929 0.3690 0.3618 0.1749 0.1651 0.1677 0.1896
0.3353 0.3162 0.3008 0.2236 0.2895 0.2770 0.2662 0.2362 0.2439 0.2454
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28696706
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.38944253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57454537
PAW double counting = 61356.53959946 -59734.86323440
entropy T*S EENTRO = 0.00063470
eigenvalues EBANDS = -2566.65195619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37699516 eV
energy without entropy = -417.37762986 energy(sigma->0) = -417.37720673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3604
total energy-change (2. order) :-0.1568938E-03 (-0.5833945E-07)
number of electron 674.0000010 magnetization -0.0065345
augmentation part 200.2192062 magnetization -0.0033125
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.004333 electrons x Angstroem
Tr[quadrupol] -14318.430139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.346999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70100E-03 rms(broyden)= 0.70031E-03
rms(prec ) = 0.79571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
13.0999 10.3711 3.8011 2.5160 2.5160 1.5142 1.5142 1.7950 1.5865 1.5330
0.9186 0.7849 0.7849 0.8095 0.5912 0.5912 0.6473 0.6473 0.6458 0.0329
0.5700 0.4679 0.4679 0.3942 0.3759 0.3616 0.1651 0.1677 0.1747 0.1896
0.3343 0.2144 0.3182 0.2998 0.2998 0.2286 0.2771 0.2676 0.2569 0.2476
0.2439 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30533804
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.43159789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57454684
PAW double counting = 61356.52852783 -59734.85230668
entropy T*S EENTRO = 0.00063823
eigenvalues EBANDS = -2566.62818979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37715206 eV
energy without entropy = -417.37779028 energy(sigma->0) = -417.37736480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4286
total energy-change (2. order) :-0.1917732E-03 (-0.1123842E-06)
number of electron 674.0000010 magnetization -0.0062802
augmentation part 200.2191489 magnetization -0.0036334
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.004184 electrons x Angstroem
Tr[quadrupol] -14318.426922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.322561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50511E-03 rms(broyden)= 0.50415E-03
rms(prec ) = 0.57765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
13.1819 10.4305 3.8443 2.6234 2.6234 1.5298 1.5298 1.8502 1.8502 1.4533
0.8860 0.8860 0.7823 0.7823 0.7126 0.7126 0.6162 0.6162 0.5759 0.5759
0.0333 0.5557 0.4265 0.4265 0.3949 0.3657 0.3573 0.3349 0.1651 0.1677
0.1746 0.1897 0.1976 0.3141 0.3013 0.2908 0.2275 0.2769 0.2665 0.2506
0.2409 0.2438 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32977649
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.44899952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57453895
PAW double counting = 61356.58036286 -59734.90444258
entropy T*S EENTRO = 0.00063572
eigenvalues EBANDS = -2566.63510712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37734383 eV
energy without entropy = -417.37797955 energy(sigma->0) = -417.37755573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3583
total energy-change (2. order) :-0.1730525E-03 (-0.5514435E-07)
number of electron 674.0000010 magnetization -0.0050571
augmentation part 200.2191253 magnetization -0.0027046
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.004016 electrons x Angstroem
Tr[quadrupol] -14318.423830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.297595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41121E-03 rms(broyden)= 0.41004E-03
rms(prec ) = 0.47104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
13.3030 10.5400 4.2655 2.9521 2.6084 2.0819 1.5098 1.5098 1.7800 1.3781
1.0735 1.0010 0.8446 0.8446 0.8098 0.6833 0.6492 0.6492 0.5459 0.5459
0.0326 0.5587 0.4717 0.4500 0.4500 0.3976 0.3637 0.1652 0.1677 0.1745
0.1902 0.1938 0.3359 0.3292 0.3141 0.2983 0.2883 0.2276 0.2754 0.2663
0.2502 0.2411 0.2437 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35474264
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.44794868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57441425
PAW double counting = 61356.56382791 -59734.88784778
entropy T*S EENTRO = 0.00063722
eigenvalues EBANDS = -2566.66123381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37751688 eV
energy without entropy = -417.37815410 energy(sigma->0) = -417.37772929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3169
total energy-change (2. order) :-0.1254044E-03 (-0.3352123E-07)
number of electron 674.0000010 magnetization -0.0051201
augmentation part 200.2191044 magnetization -0.0032839
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.003930 electrons x Angstroem
Tr[quadrupol] -14318.421406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.279563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32476E-03 rms(broyden)= 0.32328E-03
rms(prec ) = 0.34944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
12.2103 4.1946 4.1946 2.6426 2.6426 1.7197 1.1655 1.1655 1.1518 1.1518
1.0534 0.7646 0.7646 0.0193 0.7171 0.7171 0.6801 0.5504 0.5504 0.5825
0.5825 0.5513 0.3942 0.3712 0.1651 0.1676 0.1886 0.1930 0.3308 0.3308
0.3151 0.2233 0.2298 0.3024 0.2886 0.2693 0.2737 0.2506 0.2464 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37277477
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.45031767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57434698
PAW double counting = 61356.55163167 -59734.87562306
entropy T*S EENTRO = 0.00063566
eigenvalues EBANDS = -2566.67698200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37764229 eV
energy without entropy = -417.37827794 energy(sigma->0) = -417.37785417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2806
total energy-change (2. order) :-0.6700039E-04 (-0.2054264E-07)
number of electron 674.0000010 magnetization -0.0027708
augmentation part 200.2190985 magnetization -0.0010729
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.003831 electrons x Angstroem
Tr[quadrupol] -14318.421038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.249639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33590E-03 rms(broyden)= 0.33447E-03
rms(prec ) = 0.36049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
12.2110 4.7733 4.7733 2.6448 2.4528 1.8490 1.1550 1.1550 1.1973 1.1973
1.0409 1.0409 0.7756 0.7756 0.0195 0.7503 0.6950 0.5937 0.5937 0.5584
0.5584 0.5521 0.4998 0.3942 0.3702 0.1650 0.1677 0.3298 0.3298 0.1878
0.1902 0.2064 0.3114 0.2283 0.2898 0.2766 0.2692 0.2619 0.2512 0.2441
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40269823
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.46046670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57432078
PAW double counting = 61356.52269835 -59734.84650283
entropy T*S EENTRO = 0.00063517
eigenvalues EBANDS = -2566.69698365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37770929 eV
energy without entropy = -417.37834446 energy(sigma->0) = -417.37792101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3337
total energy-change (2. order) :-0.7836156E-04 (-0.4366845E-07)
number of electron 674.0000010 magnetization -0.0027353
augmentation part 200.2190847 magnetization -0.0016970
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.003766 electrons x Angstroem
Tr[quadrupol] -14318.419722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.222925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20827E-03 rms(broyden)= 0.20596E-03
rms(prec ) = 0.22211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
12.2295 5.3841 5.3841 3.0309 2.3935 2.2577 1.1812 1.1812 1.4812 1.1775
1.0515 1.0515 0.7548 0.7548 0.7997 0.7089 0.6331 0.6331 0.0197 0.5855
0.5402 0.5085 0.5085 0.4329 0.3943 0.3698 0.1676 0.1649 0.1817 0.1890
0.1985 0.3326 0.3216 0.3110 0.2906 0.2286 0.2758 0.2692 0.2564 0.2507
0.2439 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42941251
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.47245509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57431996
PAW double counting = 61356.53748411 -59734.86132124
entropy T*S EENTRO = 0.00063416
eigenvalues EBANDS = -2566.71175342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37778765 eV
energy without entropy = -417.37842181 energy(sigma->0) = -417.37799903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.8018216E-04 (-0.8290837E-07)
number of electron 674.0000010 magnetization -0.0018825
augmentation part 200.2190926 magnetization -0.0010051
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.003492 electrons x Angstroem
Tr[quadrupol] -14318.422174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.102522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18750E-03 rms(broyden)= 0.18492E-03
rms(prec ) = 0.21179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
12.3367 5.6957 5.6957 3.1034 2.3739 2.3739 1.2196 1.2196 1.5030 1.1888
1.0317 1.0317 0.8916 0.6926 0.6926 0.7258 0.7258 0.7031 0.0201 0.6358
0.4883 0.4883 0.5427 0.5149 0.3980 0.3883 0.3668 0.1652 0.1675 0.1782
0.1893 0.1994 0.3325 0.3230 0.3120 0.2285 0.2918 0.2692 0.2764 0.2563
0.2506 0.2439 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54981544
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.45696264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57417372
PAW double counting = 61356.53625560 -59734.86005617
entropy T*S EENTRO = 0.00063396
eigenvalues EBANDS = -2566.84761912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37786783 eV
energy without entropy = -417.37850179 energy(sigma->0) = -417.37807915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2852
total energy-change (2. order) :-0.2095247E-04 (-0.2116749E-07)
number of electron 674.0000010 magnetization -0.0016721
augmentation part 200.2190824 magnetization -0.0010837
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003585 electrons x Angstroem
Tr[quadrupol] -14318.422977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.073160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13407E-03 rms(broyden)= 0.13044E-03
rms(prec ) = 0.15701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
12.4016 6.9128 5.4317 3.1922 2.3662 2.3662 1.2312 1.2312 1.4803 1.2780
1.1820 0.9888 0.9888 0.6828 0.6828 0.6897 0.6897 0.7299 0.7299 0.6577
0.0206 0.5462 0.4897 0.4897 0.4298 0.3931 0.3841 0.3563 0.1649 0.1675
0.1778 0.1915 0.1893 0.3302 0.3178 0.3078 0.2273 0.2859 0.2747 0.2688
0.2547 0.2503 0.2440 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57917765
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.45474668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57415466
PAW double counting = 61356.53911905 -59734.86288555
entropy T*S EENTRO = 0.00063275
eigenvalues EBANDS = -2566.87923203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37788878 eV
energy without entropy = -417.37852153 energy(sigma->0) = -417.37809970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2762
total energy-change (2. order) :-0.1621113E-04 (-0.2010160E-07)
number of electron 674.0000010 magnetization -0.0005281
augmentation part 200.2190786 magnetization -0.0000369
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003670 electrons x Angstroem
Tr[quadrupol] -14318.423028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.063933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14710E-03 rms(broyden)= 0.14380E-03
rms(prec ) = 0.19908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
12.2156 7.4698 6.7175 3.0110 2.5164 1.9498 1.5586 1.5133 1.0431 1.0355
0.9356 0.8171 0.7191 0.6651 0.6651 0.5784 0.5784 0.6269 0.0201 0.5079
0.4272 0.4272 0.4060 0.3899 0.3747 0.1655 0.1676 0.1822 0.1998 0.3361
0.2275 0.2343 0.3213 0.3092 0.2457 0.2546 0.2662 0.2796 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58840412
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.45273950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57413810
PAW double counting = 61356.54009705 -59734.86382479
entropy T*S EENTRO = 0.00063239
eigenvalues EBANDS = -2566.89050372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37790499 eV
energy without entropy = -417.37853739 energy(sigma->0) = -417.37811579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2622
total energy-change (2. order) :-0.8676419E-05 (-0.1511928E-07)
number of electron 674.0000010 magnetization -0.0005281
augmentation part 200.2190786 magnetization -0.0000369
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003752 electrons x Angstroem
Tr[quadrupol] -14318.422844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.065365 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58697270
Ewald energy TEWEN = 354355.17525806
-Hartree energ DENC = -404237.45874803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57417285
PAW double counting = 61356.53752547 -59734.86115918
entropy T*S EENTRO = 0.00063272
eigenvalues EBANDS = -2566.88320156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37791367 eV
energy without entropy = -417.37854639 energy(sigma->0) = -417.37812458
--------------------------------------------------------------------------------------------------------
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 -73.9123 2 -73.9032 3 -73.9102 4 -73.9249 5 -73.9098
6 -73.9129 7 -73.9113 8 -73.9084 9 -73.9319 10 -73.9033
11 -73.9150 12 -73.9041 13 -73.9231 14 -73.9202 15 -73.9179
16 -73.9049 17 -74.4287 18 -74.4401 19 -74.4153 20 -74.4253
21 -74.4277 22 -74.4338 23 -74.4199 24 -74.4399 25 -74.4222
26 -74.4249 27 -74.4349 28 -74.4296 29 -74.4392 30 -74.4389
31 -74.4397 32 -74.4284 33 -74.4424 34 -74.4276 35 -74.4510
36 -74.4324 37 -74.4320 38 -74.4180 39 -74.4303 40 -74.4372
41 -74.4190 42 -74.4210 43 -74.4287 44 -74.4193 45 -74.4128
46 -74.4288 47 -74.4622 48 -74.4220 49 -73.9161 50 -73.9190
51 -73.9625 52 -73.9304 53 -74.0537 54 -73.8785 55 -73.9333
56 -73.9242 57 -73.9310 58 -73.9150 59 -73.9174 60 -73.9064
61 -73.9219 62 -73.9561 63 -73.8832 64 -73.9206 65 -40.3382
66 -39.6047 67 -39.5178 68 -40.2900 69 -76.4740 70 -76.5847
71 -76.6849 72 -75.7623 73 -94.9963
E-fermi : -0.2655 XC(G=0): -5.1256 alpha+bet : -5.3839
Fermi energy: -0.2654622985
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0976 1.00000
2 -21.0534 1.00000
3 -20.5775 1.00000
4 -20.2647 1.00000
5 -12.4707 1.00000
6 -9.8596 1.00000
7 -9.5345 1.00000
8 -8.8326 1.00000
9 -8.5042 1.00000
10 -8.0256 1.00000
11 -8.0207 1.00000
12 -8.0199 1.00000
13 -8.0167 1.00000
14 -8.0139 1.00000
15 -8.0086 1.00000
16 -7.4428 1.00000
17 -7.3426 1.00000
18 -7.2323 1.00000
19 -7.0912 1.00000
20 -7.0900 1.00000
21 -7.0841 1.00000
22 -6.9729 1.00000
23 -6.9473 1.00000
24 -6.9448 1.00000
25 -6.9405 1.00000
26 -6.9332 1.00000
27 -6.9285 1.00000
28 -6.9277 1.00000
29 -6.9246 1.00000
30 -6.9157 1.00000
31 -6.7577 1.00000
32 -6.4873 1.00000
33 -6.4839 1.00000
34 -6.4830 1.00000
35 -6.3016 1.00000
36 -6.1881 1.00000
37 -6.1869 1.00000
38 -6.1857 1.00000
39 -6.1812 1.00000
40 -6.1791 1.00000
41 -6.1776 1.00000
42 -6.1755 1.00000
43 -6.1718 1.00000
44 -6.1717 1.00000
45 -6.1703 1.00000
46 -6.1672 1.00000
47 -6.1632 1.00000
48 -6.1605 1.00000
49 -6.1570 1.00000
50 -6.0991 1.00000
51 -6.0824 1.00000
52 -6.0789 1.00000
53 -6.0294 1.00000
54 -6.0210 1.00000
55 -6.0175 1.00000
56 -6.0113 1.00000
57 -6.0081 1.00000
58 -6.0045 1.00000
59 -5.9562 1.00000
60 -5.8413 1.00000
61 -5.8275 1.00000
62 -5.8220 1.00000
63 -5.8200 1.00000
64 -5.8074 1.00000
65 -5.7237 1.00000
66 -5.6985 1.00000
67 -5.6958 1.00000
68 -5.6927 1.00000
69 -5.6855 1.00000
70 -5.6841 1.00000
71 -5.6679 1.00000
72 -5.6097 1.00000
73 -5.3547 1.00000
74 -5.3479 1.00000
75 -5.3447 1.00000
76 -5.3416 1.00000
77 -5.3398 1.00000
78 -5.3319 1.00000
79 -5.2615 1.00000
80 -5.2502 1.00000
81 -5.2365 1.00000
82 -5.1956 1.00000
83 -5.1902 1.00000
84 -5.1833 1.00000
85 -5.1820 1.00000
86 -5.1776 1.00000
87 -5.1718 1.00000
88 -5.1487 1.00000
89 -5.1437 1.00000
90 -5.1419 1.00000
91 -5.1383 1.00000
92 -5.1363 1.00000
93 -5.1305 1.00000
94 -4.7606 1.00000
95 -4.7492 1.00000
96 -4.7456 1.00000
97 -4.7323 1.00000
98 -4.7291 1.00000
99 -4.7237 1.00000
100 -4.6953 1.00000
101 -4.6852 1.00000
102 -4.6811 1.00000
103 -4.6791 1.00000
104 -4.6764 1.00000
105 -4.6714 1.00000
106 -4.6698 1.00000
107 -4.6682 1.00000
108 -4.6660 1.00000
109 -4.6649 1.00000
110 -4.6600 1.00000
111 -4.6438 1.00000
112 -4.5861 1.00000
113 -4.5460 1.00000
114 -4.5423 1.00000
115 -4.5383 1.00000
116 -4.5360 1.00000
117 -4.5326 1.00000
118 -4.5237 1.00000
119 -4.2821 1.00000
120 -4.2591 1.00000
121 -4.2566 1.00000
122 -4.2507 1.00000
123 -4.2483 1.00000
124 -4.2423 1.00000
125 -4.2342 1.00000
126 -4.2318 1.00000
127 -4.2231 1.00000
128 -4.1754 1.00000
129 -4.1694 1.00000
130 -4.1506 1.00000
131 -4.1260 1.00000
132 -4.1051 1.00000
133 -4.1035 1.00000
134 -4.0905 1.00000
135 -4.0866 1.00000
136 -4.0844 1.00000
137 -4.0824 1.00000
138 -3.9582 1.00000
139 -3.9538 1.00000
140 -3.9526 1.00000
141 -3.9484 1.00000
142 -3.9445 1.00000
143 -3.9386 1.00000
144 -3.9289 1.00000
145 -3.9245 1.00000
146 -3.9218 1.00000
147 -3.8148 1.00000
148 -3.8115 1.00000
149 -3.7760 1.00000
150 -3.7228 1.00000
151 -3.7163 1.00000
152 -3.7144 1.00000
153 -3.7097 1.00000
154 -3.7017 1.00000
155 -3.6532 1.00000
156 -3.6247 1.00000
157 -3.6063 1.00000
158 -3.6036 1.00000
159 -3.4805 1.00000
160 -3.4721 1.00000
161 -3.4633 1.00000
162 -3.4583 1.00000
163 -3.4533 1.00000
164 -3.4508 1.00000
165 -3.4251 1.00000
166 -3.3878 1.00000
167 -3.3586 1.00000
168 -3.3578 1.00000
169 -3.3477 1.00000
170 -3.3447 1.00000
171 -3.3375 1.00000
172 -3.3346 1.00000
173 -3.3254 1.00000
174 -3.2964 1.00000
175 -3.2890 1.00000
176 -3.2840 1.00000
177 -3.2737 1.00000
178 -3.2678 1.00000
179 -3.2657 1.00000
180 -3.2650 1.00000
181 -3.2615 1.00000
182 -3.2587 1.00000
183 -3.2584 1.00000
184 -3.2515 1.00000
185 -3.2502 1.00000
186 -3.2479 1.00000
187 -3.2392 1.00000
188 -3.2384 1.00000
189 -3.2326 1.00000
190 -3.2307 1.00000
191 -3.2270 1.00000
192 -3.2218 1.00000
193 -3.2169 1.00000
194 -3.1604 1.00000
195 -3.1309 1.00000
196 -3.1275 1.00000
197 -3.1199 1.00000
198 -3.1163 1.00000
199 -3.1117 1.00000
200 -3.0959 1.00000
201 -3.0696 1.00000
202 -3.0625 1.00000
203 -3.0534 1.00000
204 -3.0465 1.00000
205 -3.0371 1.00000
206 -3.0250 1.00000
207 -2.9968 1.00000
208 -2.9732 1.00000
209 -2.9618 1.00000
210 -2.9540 1.00000
211 -2.9419 1.00000
212 -2.9381 1.00000
213 -2.9284 1.00000
214 -2.9257 1.00000
215 -2.8909 1.00000
216 -2.7999 1.00000
217 -2.5607 1.00000
218 -2.5566 1.00000
219 -2.5492 1.00000
220 -2.5461 1.00000
221 -2.5423 1.00000
222 -2.5392 1.00000
223 -2.5027 1.00000
224 -2.4969 1.00000
225 -2.4910 1.00000
226 -2.4889 1.00000
227 -2.4836 1.00000
228 -2.4797 1.00000
229 -2.4497 1.00000
230 -2.4357 1.00000
231 -2.4278 1.00000
232 -2.4216 1.00000
233 -2.3821 1.00000
234 -2.3585 1.00000
235 -2.3548 1.00000
236 -2.2923 1.00000
237 -2.2881 1.00000
238 -2.2818 1.00000
239 -2.2773 1.00000
240 -2.2765 1.00000
241 -2.2737 1.00000
242 -2.2666 1.00000
243 -2.1988 1.00000
244 -2.1929 1.00000
245 -2.1906 1.00000
246 -2.1816 1.00000
247 -2.1590 1.00000
248 -2.0952 1.00000
249 -1.9173 1.00000
250 -1.9032 1.00000
251 -1.9011 1.00000
252 -1.8901 1.00000
253 -1.8886 1.00000
254 -1.8873 1.00000
255 -1.8561 1.00000
256 -1.8264 1.00000
257 -1.8252 1.00000
258 -1.8185 1.00000
259 -1.8094 1.00000
260 -1.8069 1.00000
261 -1.8044 1.00000
262 -1.8025 1.00000
263 -1.7817 1.00000
264 -1.7775 1.00000
265 -1.7719 1.00000
266 -1.7710 1.00000
267 -1.7700 1.00000
268 -1.7621 1.00000
269 -1.6095 1.00000
270 -1.6058 1.00000
271 -1.6018 1.00000
272 -1.5966 1.00000
273 -1.5888 1.00000
274 -1.5831 1.00000
275 -1.5482 1.00000
276 -1.5373 1.00000
277 -1.5320 1.00000
278 -1.5297 1.00000
279 -1.5210 1.00000
280 -1.5017 1.00000
281 -1.4883 1.00000
282 -1.4824 1.00000
283 -1.4773 1.00000
284 -1.4688 1.00000
285 -1.4634 1.00000
286 -1.4535 1.00000
287 -1.4381 1.00000
288 -1.3449 1.00000
289 -1.3312 1.00000
290 -1.3257 1.00000
291 -1.3213 1.00000
292 -1.3149 1.00000
293 -1.3078 1.00000
294 -1.2996 1.00000
295 -1.2115 1.00000
296 -1.2074 1.00000
297 -1.2010 1.00000
298 -1.0389 1.00000
299 -1.0133 1.00000
300 -1.0040 1.00000
301 -0.8130 1.00000
302 -0.8012 1.00000
303 -0.7999 1.00000
304 -0.7958 1.00000
305 -0.7915 1.00000
306 -0.7906 1.00000
307 -0.7348 1.00000
308 -0.7293 1.00000
309 -0.6680 1.00000
310 -0.6159 1.00000
311 -0.6070 1.00000
312 -0.6015 1.00000
313 -0.5949 1.00000
314 -0.5817 1.00000
315 -0.5398 1.00000
316 -0.4853 1.00000
317 -0.4738 1.00000
318 -0.4424 1.00000
319 -0.3995 1.00050
320 -0.3969 1.00064
321 -0.3934 1.00089
322 -0.2988 0.94801
323 -0.2744 0.64831
324 -0.2422 0.14920
325 -0.2375 0.09950
326 -0.2318 0.04996
327 -0.2300 0.03701
328 -0.2277 0.02245
329 -0.2247 0.00593
330 -0.2196 -0.01419
331 -0.2169 -0.02180
332 -0.2103 -0.03281
333 -0.2090 -0.03387
334 -0.2045 -0.03545
335 -0.1935 -0.03025
336 -0.1625 -0.00658
337 -0.1605 -0.00573
338 -0.1547 -0.00376
339 -0.0303 -0.00000
340 -0.0121 -0.00000
341 0.0024 -0.00000
342 0.0047 -0.00000
343 0.0143 -0.00000
344 0.0175 -0.00000
345 0.0183 -0.00000
346 0.0227 -0.00000
347 0.0309 -0.00000
348 0.0346 -0.00000
349 0.0395 -0.00000
350 0.0412 -0.00000
351 0.0481 -0.00000
352 0.0525 -0.00000
353 0.1423 -0.00000
354 0.3158 -0.00000
355 0.3202 -0.00000
356 0.3239 -0.00000
357 0.3485 -0.00000
358 0.3488 -0.00000
359 0.3509 -0.00000
360 0.4198 -0.00000
361 0.6756 -0.00000
362 0.6971 -0.00000
363 0.7298 -0.00000
364 1.8014 0.00000
365 1.8041 0.00000
366 1.8063 0.00000
367 1.8073 0.00000
368 1.8081 0.00000
369 1.8095 0.00000
370 2.0131 0.00000
371 2.0523 0.00000
372 2.1054 0.00000
373 2.1171 0.00000
374 2.1213 0.00000
375 2.1345 0.00000
376 2.1439 0.00000
377 2.1702 0.00000
378 2.2451 0.00000
379 2.3208 0.00000
380 2.3324 0.00000
381 2.3388 0.00000
382 2.3434 0.00000
383 2.3489 0.00000
384 2.4048 0.00000
385 2.4657 0.00000
386 2.4741 0.00000
387 2.4952 0.00000
388 2.8049 0.00000
389 2.8144 0.00000
390 2.8277 0.00000
391 3.1558 0.00000
392 3.4206 0.00000
393 3.4392 0.00000
394 3.4571 0.00000
395 3.4844 0.00000
396 3.5091 0.00000
397 3.5913 0.00000
398 4.2683 0.00000
399 4.3984 0.00000
400 4.4373 0.00000
401 4.4455 0.00000
402 4.4553 0.00000
403 4.5238 0.00000
404 4.7446 0.00000
405 4.9035 0.00000
406 5.2184 0.00000
407 5.2518 0.00000
408 5.2745 0.00000
409 5.3087 0.00000
410 5.3299 0.00000
411 5.3503 0.00000
412 5.3890 0.00000
413 5.5526 0.00000
414 5.6910 0.00000
415 5.7446 0.00000
416 5.7766 0.00000
417 5.8270 0.00000
418 5.8623 0.00000
419 5.8883 0.00000
420 5.8964 0.00000
421 6.0311 0.00000
422 6.1882 0.00000
423 6.2624 0.00000
424 6.3284 0.00000
425 6.3672 0.00000
426 6.3873 0.00000
427 6.4070 0.00000
428 6.4207 0.00000
429 6.5093 0.00000
430 6.5685 0.00000
431 6.7582 0.00000
432 6.7817 0.00000
433 6.8349 0.00000
434 6.8506 0.00000
435 6.8902 0.00000
436 7.0088 0.00000
437 7.0365 0.00000
438 7.0756 0.00000
439 7.1121 0.00000
440 7.1393 0.00000
441 7.2295 0.00000
442 7.2907 0.00000
443 7.3352 0.00000
444 7.3789 0.00000
445 7.4006 0.00000
446 7.4300 0.00000
447 7.4636 0.00000
448 7.5104 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.0976 1.00000
2 -21.0533 1.00000
3 -20.5774 1.00000
4 -20.2646 1.00000
5 -12.4707 1.00000
6 -9.6197 1.00000
7 -9.5309 1.00000
8 -8.9350 1.00000
9 -8.8320 1.00000
10 -8.3245 1.00000
11 -8.3223 1.00000
12 -8.2649 1.00000
13 -7.6334 1.00000
14 -7.4366 1.00000
15 -7.4312 1.00000
16 -7.3252 1.00000
17 -7.3018 1.00000
18 -7.1273 1.00000
19 -7.1071 1.00000
20 -7.0973 1.00000
21 -7.0915 1.00000
22 -7.0649 1.00000
23 -6.9197 1.00000
24 -6.9147 1.00000
25 -6.8626 1.00000
26 -6.7796 1.00000
27 -6.7595 1.00000
28 -6.7536 1.00000
29 -6.7235 1.00000
30 -6.6933 1.00000
31 -6.6908 1.00000
32 -6.5971 1.00000
33 -6.5912 1.00000
34 -6.5653 1.00000
35 -6.4841 1.00000
36 -6.4785 1.00000
37 -6.4705 1.00000
38 -6.3739 1.00000
39 -6.3610 1.00000
40 -6.3589 1.00000
41 -6.3358 1.00000
42 -6.3296 1.00000
43 -6.2553 1.00000
44 -6.2249 1.00000
45 -6.2151 1.00000
46 -6.1894 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72794
E6 (eV) : -19.9510
E8 (eV) : -17.7769
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389786.68664389428.78425************ -252.63385 -212.96122 -8.13890
Hartree400076.67937399769.19345************ -186.04068 -182.98004 17.76136
E(xc) -2991.04038 -2991.09835 -3009.05191 -0.25662 -0.15670 -0.11730
Local ************************808323.50566 424.12427 399.38514 -12.83788
n-local 306.36851 300.65549 240.30845 1.22380 2.90433 1.94221
augment 3336.89930 3339.04953 3449.08565 0.22080 -1.71974 -0.76246
Kinetic 9878.09209 9868.81044 10132.44802 12.75936 -3.13157 2.87236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70686 -39.63406 -26.80867 0.02284 0.01885 -0.01435
-------------------------------------------------------------------------------------
Total -68.64415 -67.34381 -5.82573 -0.58007 1.35906 0.70502
in kB -35.56158 -34.88793 -3.01806 -0.30051 0.70407 0.36524
external pressure = -24.49 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.495E-01 -.436E+00 0.288E+04 -.614E-01 0.452E+00 -.288E+04 0.118E-01 -.147E-01 -.107E+01 -.175E-03 -.201E-03 -.158E-02
0.235E+00 -.178E+01 0.107E+04 -.246E+00 0.181E+01 -.107E+04 0.124E-01 -.298E-01 -.353E+00 0.336E-03 0.451E-03 -.546E-02
-.140E+01 0.460E+00 0.107E+04 0.139E+01 -.430E+00 -.107E+04 0.337E-02 -.339E-01 -.438E+00 0.399E-03 -.129E-03 -.547E-02
-.211E+01 -.206E+01 0.107E+04 0.210E+01 0.211E+01 -.107E+04 0.248E-02 -.531E-01 -.348E+00 0.676E-03 0.383E-03 -.530E-02
0.310E+01 0.121E+00 0.108E+04 -.310E+01 -.787E-01 -.108E+04 0.122E-01 -.400E-01 -.295E+00 -.278E-04 -.622E-04 -.562E-02
-.381E+00 0.162E+01 0.106E+04 0.369E+00 -.163E+01 -.106E+04 0.925E-02 0.421E-02 -.368E+00 0.468E-03 0.333E-03 -.533E-02
0.216E+01 0.339E+01 0.108E+04 -.215E+01 -.341E+01 -.108E+04 -.128E-01 0.218E-01 -.328E+00 0.112E-03 -.208E-03 -.548E-02
0.105E+01 -.901E+00 0.107E+04 -.102E+01 0.906E+00 -.107E+04 -.343E-01 -.102E-01 -.348E+00 0.212E-03 0.691E-03 -.550E-02
0.193E+01 0.243E+01 0.107E+04 -.189E+01 -.245E+01 -.107E+04 -.493E-01 0.160E-01 -.408E+00 0.133E-03 -.124E-03 -.561E-02
-.312E+01 0.461E+00 0.107E+04 0.310E+01 -.397E+00 -.107E+04 0.111E-01 -.616E-01 -.422E+00 0.104E-03 -.651E-03 -.541E-02
-.464E+00 -.542E+01 0.106E+04 0.476E+00 0.545E+01 -.106E+04 -.140E-01 -.342E-01 -.340E+00 -.328E-03 0.354E-03 -.570E-02
0.126E+01 0.399E+00 0.108E+04 -.125E+01 -.396E+00 -.108E+04 -.106E-01 0.669E-02 -.314E+00 -.474E-03 -.560E-03 -.563E-02
0.224E+01 -.502E+01 0.106E+04 -.222E+01 0.503E+01 -.106E+04 -.978E-02 -.237E-01 -.355E+00 -.683E-03 0.405E-03 -.584E-02
-.238E+01 0.359E+01 0.107E+04 0.240E+01 -.359E+01 -.106E+04 -.204E-01 -.294E-02 -.391E+00 -.131E-03 -.609E-03 -.556E-02
-.664E+00 0.520E+00 0.106E+04 0.648E+00 -.539E+00 -.106E+04 0.172E-01 0.182E-01 -.424E+00 -.174E-03 0.356E-04 -.556E-02
-.142E+01 0.467E+01 0.107E+04 0.137E+01 -.467E+01 -.107E+04 0.405E-01 -.119E-02 -.420E+00 -.117E-03 -.715E-03 -.542E-02
0.296E+00 -.209E+01 0.105E+04 -.277E+00 0.197E+01 -.105E+04 -.180E-01 0.114E+00 -.526E+00 -.508E-03 0.415E-03 -.579E-02
0.896E+01 0.161E+02 -.734E+03 -.890E+01 -.161E+02 0.734E+03 -.506E-01 0.273E-01 0.347E+00 -.224E-05 -.653E-03 -.578E-02
0.146E+02 -.445E+01 -.729E+03 -.146E+02 0.445E+01 0.729E+03 0.132E-01 -.615E-02 0.381E+00 -.380E-03 -.219E-03 -.589E-02
0.827E+01 0.905E+01 -.750E+03 -.837E+01 -.905E+01 0.750E+03 0.119E+00 -.652E-03 0.464E+00 0.927E-04 -.271E-03 -.587E-02
0.167E+01 -.326E+01 -.759E+03 -.170E+01 0.322E+01 0.758E+03 0.301E-01 0.355E-01 0.423E+00 -.809E-04 0.165E-03 -.576E-02
0.344E+01 0.137E+02 -.774E+03 -.341E+01 -.137E+02 0.774E+03 -.401E-01 -.153E-01 0.369E+00 0.108E-04 -.833E-04 -.587E-02
-.444E+01 -.618E+01 -.776E+03 0.442E+01 0.616E+01 0.776E+03 0.160E-01 0.152E-01 0.394E+00 0.359E-03 0.351E-03 -.556E-02
0.274E+01 0.546E+01 -.775E+03 -.274E+01 -.548E+01 0.775E+03 -.796E-02 0.272E-02 0.392E+00 0.355E-03 0.171E-03 -.573E-02
0.689E+01 -.528E+01 -.770E+03 -.687E+01 0.535E+01 0.770E+03 -.248E-01 -.864E-01 0.376E+00 -.492E-03 0.457E-03 -.608E-02
-.159E+02 -.677E+01 -.748E+03 0.159E+02 0.673E+01 0.748E+03 -.221E-01 0.368E-01 0.394E+00 0.313E-03 -.874E-04 -.513E-02
-.729E+01 0.139E+02 -.744E+03 0.741E+01 -.139E+02 0.744E+03 -.134E+00 -.866E-02 0.467E+00 -.264E-04 -.562E-03 -.548E-02
-.132E+01 -.690E+01 -.725E+03 0.124E+01 0.691E+01 0.725E+03 0.632E-01 -.152E-01 0.259E+00 0.146E-03 -.459E-03 -.526E-02
-.100E+02 0.548E+01 -.773E+03 0.100E+02 -.552E+01 0.773E+03 0.313E-01 0.490E-01 0.333E+00 -.664E-04 -.171E-03 -.558E-02
-.621E+01 -.164E+02 -.757E+03 0.622E+01 0.165E+02 0.757E+03 -.157E-01 -.696E-01 0.390E+00 0.512E-03 0.351E-03 -.525E-02
-.229E+01 -.150E+01 -.782E+03 0.225E+01 0.150E+01 0.782E+03 0.440E-01 -.165E-01 0.397E+00 0.521E-04 0.382E-03 -.577E-02
0.436E+01 -.199E+02 -.785E+03 -.434E+01 0.197E+02 0.785E+03 -.155E-01 0.224E+00 0.565E-02 -.372E-03 0.457E-03 -.575E-02
-.357E+01 0.639E+01 -.781E+03 0.360E+01 -.638E+01 0.781E+03 -.332E-01 -.186E-01 0.377E+00 -.421E-03 0.166E-03 -.595E-02
0.161E+02 0.584E+02 -.244E+04 -.158E+02 -.588E+02 0.244E+04 -.333E+00 0.398E+00 0.734E+00 0.258E-03 -.263E-03 -.182E-02
0.288E+02 0.558E+02 -.260E+04 -.287E+02 -.560E+02 0.260E+04 -.377E-01 0.122E+00 0.995E+00 0.105E-03 -.216E-03 -.201E-02
0.677E+02 0.532E+02 -.250E+04 -.682E+02 -.541E+02 0.249E+04 0.452E+00 0.865E+00 0.196E+01 0.523E-04 -.394E-03 -.202E-02
-.789E+01 0.679E+02 -.258E+04 0.791E+01 -.679E+02 0.258E+04 -.361E-01 -.285E-02 0.786E+00 -.209E-03 0.919E-04 -.204E-02
0.255E+02 -.803E+02 -.245E+04 -.250E+02 0.812E+02 0.245E+04 -.495E+00 -.837E+00 0.265E+01 0.237E-03 -.191E-03 -.150E-02
0.149E+02 -.246E+02 -.262E+04 -.150E+02 0.247E+02 0.262E+04 0.693E-01 -.142E+00 0.928E+00 -.340E-03 0.324E-03 -.188E-02
0.518E+02 -.213E+02 -.256E+04 -.523E+02 0.215E+02 0.256E+04 0.459E+00 -.222E+00 0.130E+01 -.390E-03 0.928E-04 -.198E-02
0.829E+01 0.740E+01 -.263E+04 -.833E+01 -.735E+01 0.263E+04 0.262E-01 -.607E-01 0.989E+00 -.330E-03 0.199E-03 -.206E-02
0.898E+01 0.116E+02 -.263E+04 -.903E+01 -.117E+02 0.263E+04 0.577E-01 0.114E+00 0.983E+00 0.223E-03 -.425E-04 -.194E-02
-.950E+01 0.122E+02 -.261E+04 0.934E+01 -.122E+02 0.261E+04 0.158E+00 0.771E-02 0.986E+00 -.200E-03 -.547E-04 -.187E-02
-.306E+02 0.179E+02 -.262E+04 0.305E+02 -.179E+02 0.262E+04 0.208E-01 0.291E-02 0.947E+00 -.119E-03 0.245E-03 -.191E-02
-.797E+02 0.245E+02 -.253E+04 0.797E+02 -.246E+02 0.253E+04 0.811E-02 0.836E-01 0.434E+00 -.120E-03 0.889E-04 -.177E-02
-.167E+02 -.304E+02 -.262E+04 0.167E+02 0.304E+02 0.262E+04 -.236E-01 -.152E-01 0.103E+01 0.291E-03 -.358E-04 -.181E-02
-.427E+02 -.764E+02 -.246E+04 0.429E+02 0.763E+02 0.246E+04 -.262E+00 0.987E-01 0.583E+00 0.415E-03 -.104E-03 -.157E-02
-.590E+01 -.581E+02 -.261E+04 0.600E+01 0.583E+02 0.261E+04 -.940E-01 -.209E+00 0.104E+01 0.382E-03 0.988E-04 -.165E-02
-.440E+02 -.284E+02 -.260E+04 0.440E+02 0.284E+02 0.260E+04 -.241E-02 -.381E-01 0.101E+01 -.271E-03 0.160E-03 -.181E-02
-.103E+02 0.274E+02 -.214E+03 0.969E+01 -.275E+02 0.206E+03 0.702E+00 -.301E+00 0.774E+01 -.745E-05 0.848E-05 0.169E-03
-.192E+02 0.523E+01 -.233E+03 0.196E+02 -.690E+01 0.228E+03 -.567E+00 0.157E+01 0.585E+01 0.144E-04 -.410E-05 0.147E-03
-.124E+02 0.427E+02 -.321E+03 0.171E+02 -.473E+02 0.325E+03 -.462E+01 0.464E+01 -.397E+01 0.466E-04 -.382E-04 0.200E-03
0.274E+02 -.847E+02 -.346E+03 -.283E+02 0.919E+02 0.351E+03 0.793E+00 -.703E+01 -.445E+01 0.145E-04 0.899E-05 0.197E-03
-.109E+03 -.238E+03 -.169E+04 0.112E+03 0.273E+03 0.170E+04 -.314E+01 -.344E+02 -.527E+01 0.560E-04 -.516E-04 0.945E-03
0.154E+03 -.224E+02 -.181E+04 -.175E+03 0.877E+01 0.178E+04 0.212E+02 0.138E+02 0.327E+02 0.815E-04 -.171E-03 0.117E-02
-.179E+03 0.250E+03 -.169E+04 0.200E+03 -.280E+03 0.172E+04 -.204E+02 0.300E+02 -.236E+02 -.584E-04 0.253E-04 0.919E-03
0.264E+03 0.862E+02 -.169E+04 -.308E+03 -.964E+02 0.170E+04 0.449E+02 0.104E+02 -.441E+01 0.391E-04 -.840E-04 0.103E-02
-.138E+03 -.705E+02 -.181E+04 0.139E+03 0.752E+02 0.183E+04 -.174E+01 -.507E+01 -.176E+02 -.106E-04 -.520E-04 0.954E-03
-----------------------------------------------------------------------------------------------
-.370E+02 -.135E+02 0.127E+02 -.711E-12 0.199E-12 -.318E-11 0.370E+02 0.135E+02 -.124E+02 0.151E-03 -.350E-03 -.230E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99748 6.36523 0.02325 0.005047 -0.000764 -0.002435
9.61479 8.76659 0.01846 0.005603 -0.000345 0.008848
8.22919 6.36678 0.02933 0.001626 -0.004285 -0.008635
6.84164 8.76565 0.03689 -0.001785 0.002889 -0.003243
12.38136 3.96414 0.02370 0.003704 -0.005185 -0.012232
10.99960 1.56137 0.03333 0.000983 0.002324 0.000925
9.61431 3.96482 0.02967 0.002830 -0.002719 -0.006067
2.68382 1.56247 0.01745 -0.004011 0.006383 -0.007581
15.15736 8.76606 0.04138 0.002654 0.000449 -0.002079
13.76861 6.36790 0.02144 0.002221 -0.001639 -0.002217
12.38303 8.76633 0.02594 0.002995 0.000265 0.007627
5.45682 6.36659 0.02676 -0.001497 -0.001344 -0.012252
8.22783 1.56298 0.03004 0.000562 -0.000364 0.002494
6.84466 3.96359 0.02878 -0.000725 0.001920 -0.013255
5.45652 1.56204 0.02475 0.004256 0.002721 -0.003808
4.06968 3.96385 0.01683 -0.000330 0.001033 -0.017439
12.38286 7.16013 2.31951 0.000874 -0.006207 0.004926
10.99695 4.75522 2.32528 -0.005541 -0.003713 -0.003165
9.61370 7.16253 2.32024 -0.005983 -0.001951 0.004701
13.76631 4.75777 2.30451 0.014326 0.002455 0.008073
10.99873 9.55941 2.32535 -0.002472 -0.005686 0.007964
4.06770 2.35581 2.31026 -0.002940 -0.001155 -0.004492
8.23002 9.56064 2.31968 -0.007265 -0.004993 0.008726
12.38230 2.35057 2.32051 -0.002511 -0.003892 0.000740
8.22757 4.75885 2.32442 -0.009496 0.001493 0.000584
6.83842 7.15734 2.32953 -0.001352 -0.003098 0.013283
5.45374 4.75551 2.31099 -0.001908 0.008192 0.017248
15.15734 7.15706 2.32759 0.004768 -0.012066 0.011361
9.61524 2.35182 2.32806 -0.000108 -0.002850 0.004175
13.76891 9.55797 2.33111 0.000936 -0.001827 0.004418
6.84262 2.35576 2.32415 -0.003775 -0.001121 -0.004037
16.54247 9.54659 2.34638 0.000677 -0.006542 0.005613
5.45519 3.14118 4.56533 0.007672 0.015383 -0.010647
4.06132 5.54469 4.55592 0.013771 -0.004713 0.006898
2.66521 3.14302 4.55856 0.021484 0.005018 -0.012452
12.37587 5.54599 4.56982 0.000121 -0.005974 -0.026497
6.84422 0.75237 4.58936 -0.001221 -0.008116 -0.025734
10.99661 7.95142 4.58471 -0.001992 -0.007452 -0.024254
4.06615 0.75274 4.58165 -0.011624 -0.012096 -0.028709
13.76847 7.95807 4.58268 -0.005302 -0.015788 -0.014239
9.61376 5.54670 4.58006 -0.015409 -0.007714 -0.017605
8.23867 3.14575 4.58279 -0.018774 0.007602 -0.023410
6.83530 5.54583 4.57366 -0.009330 -0.004677 0.013672
10.99295 3.14167 4.59195 -0.019261 0.009685 -0.022740
8.22571 7.96059 4.57770 -0.005626 -0.024400 -0.007086
1.28980 0.74456 4.59075 -0.000766 -0.017260 -0.021256
5.45407 7.93190 4.62108 -0.001060 -0.017637 -0.009675
9.61437 0.74405 4.59861 -0.003172 -0.005191 -0.022862
6.84751 3.91746 6.85562 0.000096 0.001289 0.061656
5.44991 1.53323 6.88231 0.006088 -0.001001 -0.014173
4.03951 3.90916 6.81080 0.017290 -0.009935 0.042343
8.22567 1.53699 6.89819 -0.009630 -0.000342 -0.001517
5.44547 6.31786 6.88857 -0.010265 -0.012538 0.081635
15.14518 8.74393 6.90060 -0.006494 0.000230 -0.002244
13.74264 6.34586 6.83659 -0.002373 -0.014364 0.031586
12.37695 8.74681 6.88799 -0.006340 -0.006238 -0.006098
2.66940 1.53293 6.88020 0.001982 -0.010280 -0.008777
12.36735 3.93992 6.87787 -0.004500 -0.006913 -0.009086
10.99055 1.54026 6.89907 -0.010362 -0.005782 -0.009576
9.60910 3.94003 6.90810 -0.010998 -0.010071 0.001618
9.60867 8.74518 6.88442 -0.017255 -0.025380 -0.016685
8.23296 6.34857 6.84646 -0.021529 -0.045233 0.095020
6.83973 8.74595 6.89809 0.008956 -0.015710 -0.020625
10.99112 6.34529 6.88471 -0.010063 -0.015405 -0.028124
8.42523 3.37379 9.52162 0.091220 -0.386824 -0.119044
8.11481 5.32015 8.88879 -0.166066 -0.107281 0.885833
5.47722 4.88995 9.65070 0.041862 0.038597 0.155162
4.78606 6.28233 9.65732 -0.084128 0.119437 0.125143
8.02884 5.63311 9.87247 0.131986 0.382598 0.369451
4.86326 5.47074 9.12603 0.012609 0.199564 -0.028936
8.53573 3.30390 10.50171 -0.065149 0.210902 0.340909
6.30882 4.31937 11.14053 0.866664 0.212488 0.106536
7.76802 4.61564 11.14872 -0.705476 -0.356858 -1.794183
-----------------------------------------------------------------------------------
total drift: -0.000384 -0.000177 -0.006439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1058565266 eV
energy without entropy= -455.1064892437 energy(sigma->0) = -455.10606743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.272 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.272 7.198 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.190 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.218 7.215 7.809
50 0.375 0.215 7.203 7.793
51 0.373 0.215 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.192 7.767
54 0.374 0.212 7.208 7.794
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.217 7.207 7.799
61 0.375 0.215 7.202 7.792
62 0.380 0.223 7.212 7.814
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.203 7.792
65 1.151 0.629 0.347 2.126
66 1.085 0.611 0.300 1.996
67 1.137 0.666 0.341 2.144
68 1.179 0.626 0.354 2.159
69 0.150 0.633 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.151 0.632 0.000 0.783
72 0.153 0.625 0.000 0.779
73 0.523 0.663 0.093 1.279
--------------------------------------------------
tot 29.35 21.33 462.27 512.95
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): 6276.133
User time (sec): 4892.629
System time (sec): 1383.505
Elapsed time (sec): 6287.665
Maximum memory used (kb): 216392.
Average memory used (kb): N/A
Minor page faults: 523533
Major page faults: 5
Voluntary context switches: 3491