./iterations/neb0_image04_iter51_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 04:55:47
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 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 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 12 2.77 8 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 10 2.78 16 2.78 20 2.78 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.78 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- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.80 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 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 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 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 2.77 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 19 2.77 40 2.77 30 2.77 20 2.77 28 2.78
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 29 2.77 20 2.77 19 2.77 17 2.78 24 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 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 18 2.77 28 2.77 27 2.78 22 2.78
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 22 2.77 38 2.77 30 2.77 37 2.77
31 2.77 11 2.80 15 2.80 2 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 31 2.78 20 2.78
39 2.78 15 2.79 8 2.80 16 2.80
23 0.244 0.996 0.080- 45 2.76 39 2.76 19 2.77 21 2.77 22 2.77 24 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 29 2.77 23 2.77 32 2.77 22 2.77 18 2.78 44 2.78 20 2.78
46 2.78 6 2.78 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 43 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77
20 2.78 14 2.79 12 2.79 16 2.79
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 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 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 37 2.77 21 2.77 27 2.77 25 2.77
22 2.78 13 2.79 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 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 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.076 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 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 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.82 64 2.82
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.76 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 33 2.76 45 2.76 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 28 2.76 37 2.76 17 2.77 38 2.77 55 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 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.84
42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 46 2.77 36 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 23 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.81 63 2.82
46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78
28 2.79 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.81 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
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 2.80 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 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 2.79 36 2.82
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81
46 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 2.78 42 2.82 44 2.82
41 2.84
61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.81
39 2.81
62 0.412 0.662 0.236- 66 2.31 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81
36 2.82
65 0.585 0.352 0.328- 71 0.98 73 2.09 66 2.09
66 0.453 0.557 0.307- 69 0.99 65 2.09 62 2.31
67 0.241 0.507 0.331- 70 1.01 68 1.56
68 0.108 0.654 0.331- 70 0.96 67 1.56
69 0.431 0.585 0.340- 66 0.99
70 0.154 0.570 0.313- 68 0.96 67 1.01
71 0.603 0.342 0.361- 65 0.98
72 0.341 0.454 0.382-
73 0.461 0.477 0.382- 65 2.09
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)
0.660364680 0.662818360 0.000906000
0.410524780 0.912989700 0.000690760
0.410571060 0.663027050 0.001116380
0.160502740 0.912844110 0.001322550
0.910228950 0.412779800 0.000941920
0.910791280 0.162530570 0.001206470
0.660572950 0.412902130 0.001094380
0.160602540 0.162648830 0.000659620
0.910587670 0.912905610 0.001491420
0.910172800 0.663116460 0.000858830
0.660320370 0.912922980 0.000965850
0.160603170 0.662960110 0.001074200
0.660588570 0.162738780 0.001092540
0.410859960 0.412729440 0.001149190
0.410657420 0.162600550 0.000958240
0.160591150 0.412716900 0.000779450
0.743846560 0.745764920 0.079884100
0.743814790 0.495411870 0.080139700
0.493931360 0.746017780 0.079950060
0.993749230 0.495663710 0.079444800
0.494085480 0.995525270 0.080067730
0.244210810 0.245289890 0.079643770
0.244466830 0.995502320 0.079944690
0.994272430 0.244744050 0.079879910
0.494190860 0.495691180 0.080150800
0.244034870 0.745417310 0.080329090
0.244229470 0.495434090 0.079722730
0.994333150 0.745448660 0.080197770
0.744603560 0.245031460 0.080138810
0.743991230 0.995556050 0.080235800
0.494496620 0.245350660 0.080067110
0.994858720 0.994298050 0.080767730
0.328471110 0.327243540 0.157189270
0.077407600 0.577457890 0.156769730
0.076484970 0.327294020 0.156879420
0.827154550 0.577655500 0.157310400
0.578013440 0.078456410 0.157910520
0.577709170 0.828201740 0.157754560
0.327455290 0.078392970 0.157705530
0.827256080 0.828985710 0.157693820
0.578239660 0.577687100 0.157756950
0.579349330 0.327665090 0.157818620
0.327843580 0.577359580 0.157422730
0.827525330 0.327414790 0.158051990
0.327270910 0.829106890 0.157581590
0.077623350 0.077419790 0.157964080
0.078635450 0.826376920 0.158986740
0.828251340 0.077740820 0.158188850
0.413835280 0.407650330 0.236163890
0.411750080 0.159444880 0.237051880
0.160496170 0.406893560 0.234436450
0.661969590 0.160129510 0.237580970
0.162350140 0.658056370 0.236943490
0.910371640 0.910966710 0.237615610
0.908626110 0.661171770 0.235350800
0.660616320 0.911121890 0.237148340
0.160929360 0.159347640 0.236921470
0.910082830 0.410397470 0.236930370
0.911049340 0.160488920 0.237488780
0.661607480 0.410270480 0.238137610
0.411333970 0.910802660 0.237087100
0.411978110 0.661545070 0.235730630
0.161283760 0.911235900 0.237568310
0.660691610 0.660870200 0.237163030
0.584806020 0.351588470 0.327989090
0.452689170 0.557449010 0.307261080
0.240961330 0.507451480 0.331343250
0.108075690 0.654376080 0.331365940
0.430702840 0.585411270 0.339849700
0.154001970 0.570176460 0.313401100
0.603065900 0.342427540 0.361336740
0.341339140 0.454155000 0.382129650
0.461203170 0.477053330 0.381928880
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)
0.66036468 0.66281836 0.00090600
0.41052478 0.91298970 0.00069076
0.41057106 0.66302705 0.00111638
0.16050274 0.91284411 0.00132255
0.91022895 0.41277980 0.00094192
0.91079128 0.16253057 0.00120647
0.66057295 0.41290213 0.00109438
0.16060254 0.16264883 0.00065962
0.91058767 0.91290561 0.00149142
0.91017280 0.66311646 0.00085883
0.66032037 0.91292298 0.00096585
0.16060317 0.66296011 0.00107420
0.66058857 0.16273878 0.00109254
0.41085996 0.41272944 0.00114919
0.41065742 0.16260055 0.00095824
0.16059115 0.41271690 0.00077945
0.74384656 0.74576492 0.07988410
0.74381479 0.49541187 0.08013970
0.49393136 0.74601778 0.07995006
0.99374923 0.49566371 0.07944480
0.49408548 0.99552527 0.08006773
0.24421081 0.24528989 0.07964377
0.24446683 0.99550232 0.07994469
0.99427243 0.24474405 0.07987991
0.49419086 0.49569118 0.08015080
0.24403487 0.74541731 0.08032909
0.24422947 0.49543409 0.07972273
0.99433315 0.74544866 0.08019777
0.74460356 0.24503146 0.08013881
0.74399123 0.99555605 0.08023580
0.49449662 0.24535066 0.08006711
0.99485872 0.99429805 0.08076773
0.32847111 0.32724354 0.15718927
0.07740760 0.57745789 0.15676973
0.07648497 0.32729402 0.15687942
0.82715455 0.57765550 0.15731040
0.57801344 0.07845641 0.15791052
0.57770917 0.82820174 0.15775456
0.32745529 0.07839297 0.15770553
0.82725608 0.82898571 0.15769382
0.57823966 0.57768710 0.15775695
0.57934933 0.32766509 0.15781862
0.32784358 0.57735958 0.15742273
0.82752533 0.32741479 0.15805199
0.32727091 0.82910689 0.15758159
0.07762335 0.07741979 0.15796408
0.07863545 0.82637692 0.15898674
0.82825134 0.07774082 0.15818885
0.41383528 0.40765033 0.23616389
0.41175008 0.15944488 0.23705188
0.16049617 0.40689356 0.23443645
0.66196959 0.16012951 0.23758097
0.16235014 0.65805637 0.23694349
0.91037164 0.91096671 0.23761561
0.90862611 0.66117177 0.23535080
0.66061632 0.91112189 0.23714834
0.16092936 0.15934764 0.23692147
0.91008283 0.41039747 0.23693037
0.91104934 0.16048892 0.23748878
0.66160748 0.41027048 0.23813761
0.41133397 0.91080266 0.23708710
0.41197811 0.66154507 0.23573063
0.16128376 0.91123590 0.23756831
0.66069161 0.66087020 0.23716303
0.58480602 0.35158847 0.32798909
0.45268917 0.55744901 0.30726108
0.24096133 0.50745148 0.33134325
0.10807569 0.65437608 0.33136594
0.43070284 0.58541127 0.33984970
0.15400197 0.57017646 0.31340110
0.60306590 0.34242754 0.36133674
0.34133914 0.45415500 0.38212965
0.46120317 0.47705333 0.38192888
position of ions in cartesian coordinates (Angst):
10.99569607 6.36407447 0.02632149
9.61255845 8.76610365 0.02006824
8.22741636 6.36607822 0.03243353
6.83978234 8.76470576 0.03842327
12.37983993 3.96332019 0.02736505
10.99883060 1.56054315 0.03505086
9.61260728 3.96449474 0.03179438
2.68221958 1.56167863 0.01916355
15.15623892 8.76529625 0.04332935
13.76694590 6.36693669 0.02495108
12.38164700 8.76546303 0.02806027
5.45567660 6.36543549 0.03120810
8.22601270 1.56254229 0.03174092
6.84310735 3.96283665 0.03338674
5.45428507 1.56121507 0.02783918
4.06833288 3.96271625 0.02264490
12.38106124 7.16048887 2.32082583
10.99288966 4.75671500 2.32825163
9.61167844 7.16291671 2.32274213
13.76528354 4.75913305 2.30806310
10.99651918 9.55857191 2.32616072
4.06729250 2.35515976 2.31384366
8.22889527 9.55835155 2.32258612
12.38012389 2.34991885 2.32070410
8.22688276 4.75939680 2.32857411
6.83777269 7.15715128 2.33375386
5.45416098 4.75692834 2.31613764
15.15642752 7.15745229 2.32993870
9.61366365 2.35267843 2.32822577
13.76736955 9.55886744 2.33104356
6.84252280 2.35574324 2.32614271
16.54173835 9.54678871 2.34649741
5.45578379 3.14204069 4.56672752
4.05931855 5.54448283 4.55453887
2.66231880 3.14252538 4.55772563
12.37278250 5.54638019 4.57024664
6.84329558 0.75330206 4.58768157
10.99609712 7.95200898 4.58315056
4.06503107 0.75269294 4.58172612
13.76714434 7.95953630 4.58138592
9.61326349 5.54668360 4.58321999
8.23958205 3.14608822 4.58501166
6.83533192 5.54353890 4.57351010
10.98969670 3.14368496 4.59179162
8.22453115 7.96069981 4.57812536
1.28977487 0.74334892 4.58923762
5.45280153 7.93448790 4.61894836
9.61369100 0.74643130 4.59576773
6.84793863 3.91406940 6.86113076
5.44890599 1.53091579 6.88692901
4.03499846 3.90680324 6.81094446
8.22685957 1.53748929 6.90230035
5.44786145 6.31835205 6.88378002
15.14309562 8.74667983 6.90330673
13.73901761 6.34826468 6.83750854
12.37494391 8.74816980 6.88973141
2.66754302 1.52998213 6.88314029
12.36501359 3.94044616 6.88339885
10.99037390 1.54094017 6.89962201
9.60948859 3.93922686 6.91847209
9.60940611 8.74510470 6.88795224
8.23480090 6.35184893 6.84854351
6.83952640 8.74926447 6.90193255
10.98852118 6.34536914 6.89015819
8.43269785 3.37578942 9.52887435
8.10910911 5.35236684 8.92667566
5.48454523 4.87231375 9.62632079
4.82572462 6.28301561 9.62697999
8.02035625 5.62084749 9.87345369
4.86814834 5.47456992 9.10505805
8.58436014 3.28783042 10.49770404
6.30197753 4.36058567 11.10178824
7.75783362 4.58044481 11.09595539
--------------------------------------------------------------------------------------------------------
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 4602 (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) : 0.4227493E+04 (-0.2539294E+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 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963954
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405097.01227727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12202999
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00409343
eigenvalues EBANDS = 2471.39804741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.49308388 eV
energy without entropy = 4227.48899045 energy(sigma->0) = 4227.49171940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332485E+04 (-0.3931334E+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 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963954
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405097.01227727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12202999
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00138778
eigenvalues EBANDS = -1861.08185420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.99229895 eV
energy without entropy = -104.99091117 energy(sigma->0) = -104.99183635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215473E+03 (-0.3010620E+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 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963954
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405097.01227727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12202999
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00545871
eigenvalues EBANDS = -2182.63604585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.53964410 eV
energy without entropy = -426.54510281 energy(sigma->0) = -426.54146367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8449014E+01 (-0.8343826E+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 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963954
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405097.01227727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12202999
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917336
eigenvalues EBANDS = -2191.08877481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98865841 eV
energy without entropy = -434.99783178 energy(sigma->0) = -434.99171620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2839983E+00 (-0.2831260E+00)
number of electron 674.0000010 magnetization 69.7828308
augmentation part 188.7227918 magnetization 54.6609658
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14314.935630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99391E+01 rms(broyden)= 0.99387E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963954
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405097.01227727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12202999
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00924198
eigenvalues EBANDS = -2191.37284171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27265669 eV
energy without entropy = -435.28189867 energy(sigma->0) = -435.27573735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9715
total energy-change (2. order) : 0.5742337E+02 (-0.1146053E+02)
number of electron 674.0000011 magnetization 66.5024290
augmentation part 198.5390763 magnetization 48.0354527
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.130374 electrons x Angstroem
Tr[quadrupol] -14305.772182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction 0.711228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67846E+01 rms(broyden)= 0.67844E+01
rms(prec ) = 0.69930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36306889
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404367.79820368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.67728280
PAW double counting = 52071.94130396 -50363.07453901
entropy T*S EENTRO = 0.00082024
eigenvalues EBANDS = -2782.42864449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.84928422 eV
energy without entropy = -377.85010446 energy(sigma->0) = -377.84955763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1421877E+03 (-0.1793605E+02)
number of electron 674.0000010 magnetization 63.6357001
augmentation part 193.9541180 magnetization 52.2486056
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.071066 electrons x Angstroem
Tr[quadrupol] -14326.695932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125486 eV
added-field ion interaction -42.194839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93766E+01 rms(broyden)= 0.93765E+01
rms(prec ) = 0.10784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
1.3741 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.33201226
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -405154.98534502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54021786
PAW double counting = 57146.09208563 -55482.73356833
entropy T*S EENTRO = 0.00599876
eigenvalues EBANDS = -2034.75799862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.03697040 eV
energy without entropy = -520.04296915 energy(sigma->0) = -520.03896998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.8196390E+02 (-0.7690934E+01)
number of electron 674.0000011 magnetization 62.1549283
augmentation part 199.5575519 magnetization 49.1984592
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.813368 electrons x Angstroem
Tr[quadrupol] -14318.627258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096201 eV
added-field ion interaction 15.302909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61770E+01 rms(broyden)= 0.61767E+01
rms(prec ) = 0.77690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
1.6788 0.5089 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85904544
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404654.79616234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.47899826
PAW double counting = 60155.41787620 -58525.26405270
entropy T*S EENTRO = 0.00454140
eigenvalues EBANDS = -2481.24294675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.07307341 eV
energy without entropy = -438.07761481 energy(sigma->0) = -438.07458721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2136742E+02 (-0.4493140E+01)
number of electron 674.0000011 magnetization 59.9014110
augmentation part 199.7691585 magnetization 46.9982394
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.226136 electrons x Angstroem
Tr[quadrupol] -14309.936113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144981 eV
added-field ion interaction -18.786234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72396E+01 rms(broyden)= 0.72394E+01
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
2.1352 0.7197 0.3033 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.72112281
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404422.53923987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28702440
PAW double counting = 61074.26529201 -59452.93775072
entropy T*S EENTRO = 0.00727719
eigenvalues EBANDS = -2691.71384810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.44049521 eV
energy without entropy = -459.44777240 energy(sigma->0) = -459.44292094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) : 0.5899008E+02 (-0.4714125E+01)
number of electron 674.0000011 magnetization 57.9606221
augmentation part 201.4936774 magnetization 39.2556440
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.361409 electrons x Angstroem
Tr[quadrupol] -14318.291183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054223 eV
added-field ion interaction 23.674694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46948E+01 rms(broyden)= 0.46944E+01
rms(prec ) = 0.55654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3103 0.7503 0.3039 0.2815 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.27280858
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404595.65498147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76949810
PAW double counting = 62130.00846227 -60517.91275437
entropy T*S EENTRO = 0.00480882
eigenvalues EBANDS = -2495.40788897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.45041998 eV
energy without entropy = -400.45522879 energy(sigma->0) = -400.45202291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9598
total energy-change (2. order) : 0.2352313E+02 (-0.8256310E+00)
number of electron 674.0000011 magnetization 57.0542268
augmentation part 201.4200670 magnetization 41.4624247
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.324349 electrons x Angstroem
Tr[quadrupol] -14318.533576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003078 eV
added-field ion interaction 3.704904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25472E+01 rms(broyden)= 0.25471E+01
rms(prec ) = 0.27940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.9879 0.7891 0.7891 0.2894 0.2894 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35416374
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404652.27618534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62925696
PAW double counting = 62731.62538282 -61123.46519110
entropy T*S EENTRO = 0.01490570
eigenvalues EBANDS = -2391.27925451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.92729466 eV
energy without entropy = -376.94220036 energy(sigma->0) = -376.93226322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.1106269E+01 (-0.6904905E+00)
number of electron 674.0000011 magnetization 55.9621416
augmentation part 201.2031357 magnetization 39.7611012
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.247707 electrons x Angstroem
Tr[quadrupol] -14316.624104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction 2.829448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19173E+01 rms(broyden)= 0.19172E+01
rms(prec ) = 0.22687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
1.9491 0.8141 0.8141 0.5490 0.2732 0.2732 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47999084
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404619.82142579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13338228
PAW double counting = 61900.71016492 -60281.41101311
entropy T*S EENTRO = -0.00614650
eigenvalues EBANDS = -2433.37560512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82102540 eV
energy without entropy = -375.81487890 energy(sigma->0) = -375.81897656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.1499193E+01 (-0.2419485E+00)
number of electron 674.0000011 magnetization 54.5321315
augmentation part 200.9503044 magnetization 38.7075514
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.060281 electrons x Angstroem
Tr[quadrupol] -14317.028904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 0.688567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13695E+01 rms(broyden)= 0.13694E+01
rms(prec ) = 0.14621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
1.9990 0.8738 0.8738 0.7132 0.2829 0.2829 0.1077 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34079866
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404640.78695369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42826835
PAW double counting = 61926.80795350 -60306.88047561
entropy T*S EENTRO = -0.00637018
eigenvalues EBANDS = -2409.69306695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.32021883 eV
energy without entropy = -377.31384865 energy(sigma->0) = -377.31809544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.2487240E+01 (-0.1084954E+00)
number of electron 674.0000011 magnetization 52.3656045
augmentation part 200.8118195 magnetization 35.8168644
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.138473 electrons x Angstroem
Tr[quadrupol] -14317.731027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000561 eV
added-field ion interaction -1.581723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.13082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.0089 0.9897 0.9897 0.6595 0.1077 0.3291 0.2805 0.2805 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07005378
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404674.04281034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.18475260
PAW double counting = 62075.03714492 -60456.03936026
entropy T*S EENTRO = -0.00705735
eigenvalues EBANDS = -2373.47980894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80745852 eV
energy without entropy = -379.80040117 energy(sigma->0) = -379.80510607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.5891297E+01 (-0.1557702E+00)
number of electron 674.0000011 magnetization 49.9037211
augmentation part 200.6184850 magnetization 33.5776246
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.220080 electrons x Angstroem
Tr[quadrupol] -14318.546712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001417 eV
added-field ion interaction -3.827156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12371E+01 rms(broyden)= 0.12371E+01
rms(prec ) = 0.15276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
1.9680 1.1958 1.1958 0.6849 0.5548 0.5548 0.2785 0.2785 0.1077 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82376497
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404714.22430619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33753369
PAW double counting = 62043.44062792 -60423.01927141
entropy T*S EENTRO = 0.00331927
eigenvalues EBANDS = -2335.53005043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.69875512 eV
energy without entropy = -385.70207439 energy(sigma->0) = -385.69986154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.4537152E+01 (-0.2120205E+00)
number of electron 674.0000011 magnetization 46.9979392
augmentation part 200.2737313 magnetization 31.7241002
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.148327 electrons x Angstroem
Tr[quadrupol] -14319.470863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction -2.136831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94714E+00 rms(broyden)= 0.94711E+00
rms(prec ) = 0.10907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
1.8572 1.4691 1.4691 0.9629 0.5778 0.5778 0.1077 0.2799 0.2799 0.2639
0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51486315
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404749.35662180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.66384773
PAW double counting = 61916.37231323 -60293.57499043
entropy T*S EENTRO = 0.00530427
eigenvalues EBANDS = -2306.33025041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23590720 eV
energy without entropy = -390.24121147 energy(sigma->0) = -390.23767529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.4428987E+01 (-0.1196155E+00)
number of electron 674.0000011 magnetization 45.5832523
augmentation part 200.1009647 magnetization 30.8957939
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.047205 electrons x Angstroem
Tr[quadrupol] -14320.429128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -0.398363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69160E+00 rms(broyden)= 0.69157E+00
rms(prec ) = 0.70781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.8498 1.5475 1.5475 0.9316 0.5369 0.5369 0.4879 0.1077 0.2783 0.2783
0.2502 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25390907
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404777.80772063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.47022665
PAW double counting = 61838.73938181 -60214.58521535
entropy T*S EENTRO = 0.00220350
eigenvalues EBANDS = -2282.20730632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.66489420 eV
energy without entropy = -394.66709771 energy(sigma->0) = -394.66562871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.1819437E+01 (-0.2887013E-01)
number of electron 674.0000011 magnetization 42.3026893
augmentation part 200.0832028 magnetization 27.9738204
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.032808 electrons x Angstroem
Tr[quadrupol] -14320.741791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.016796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64660E+00 rms(broyden)= 0.64659E+00
rms(prec ) = 0.66151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.0288 2.0288 1.2291 0.7430 0.7430 0.7306 0.7306 0.1077 0.2788 0.2788
0.3177 0.2432 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66910273
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404783.29553090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.13636102
PAW double counting = 61827.78167940 -60203.60063002
entropy T*S EENTRO = -0.00198149
eigenvalues EBANDS = -2277.64295927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.48433147 eV
energy without entropy = -396.48234998 energy(sigma->0) = -396.48367097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11475
total energy-change (2. order) :-0.2918323E+01 (-0.7731160E-01)
number of electron 674.0000011 magnetization 39.5121585
augmentation part 200.1417286 magnetization 26.3208239
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.046208 electrons x Angstroem
Tr[quadrupol] -14321.051682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 0.575134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63695E+00 rms(broyden)= 0.63694E+00
rms(prec ) = 0.65882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
2.5033 2.1028 0.9420 0.9420 0.9124 0.7378 0.7378 0.1077 0.3826 0.2792
0.2792 0.2813 0.2051 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22740942
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404785.56721575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.24396063
PAW double counting = 61799.06718908 -60174.98734641
entropy T*S EENTRO = -0.01015100
eigenvalues EBANDS = -2276.84612797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.40265493 eV
energy without entropy = -399.39250392 energy(sigma->0) = -399.39927126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.1918825E+01 (-0.6218242E-01)
number of electron 674.0000011 magnetization 37.4646710
augmentation part 200.1759143 magnetization 25.3484964
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.099925 electrons x Angstroem
Tr[quadrupol] -14321.094198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -2.333972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57747E+00 rms(broyden)= 0.57746E+00
rms(prec ) = 0.60240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.6194 2.1424 1.0247 1.0247 0.8254 0.8254 0.6277 0.1077 0.2789 0.2789
0.3843 0.3496 0.2503 0.2133 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31807389
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404784.59511347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04600365
PAW double counting = 61762.93524148 -60138.72451658
entropy T*S EENTRO = -0.01715611
eigenvalues EBANDS = -2275.75363939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.32147946 eV
energy without entropy = -401.30432335 energy(sigma->0) = -401.31576076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.1732933E+01 (-0.3263079E-01)
number of electron 674.0000011 magnetization 34.7710762
augmentation part 200.1740048 magnetization 23.5588580
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.122866 electrons x Angstroem
Tr[quadrupol] -14321.099243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -4.336157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53539E+00 rms(broyden)= 0.53539E+00
rms(prec ) = 0.55773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
2.7779 2.0669 1.1024 1.1024 0.8873 0.8873 0.6302 0.5431 0.5431 0.1077
0.2789 0.2789 0.3230 0.2465 0.2047 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31573896
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404781.89728189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.72773726
PAW double counting = 61738.20722319 -60113.86068190
entropy T*S EENTRO = -0.02093413
eigenvalues EBANDS = -2276.99584073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.05441218 eV
energy without entropy = -403.03347805 energy(sigma->0) = -403.04743414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.2303321E+01 (-0.5065101E-01)
number of electron 674.0000011 magnetization 26.6918352
augmentation part 200.1331090 magnetization 16.5360661
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113619 electrons x Angstroem
Tr[quadrupol] -14321.257460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -4.687815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48008E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.48909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
4.2816 1.9597 1.5713 1.5713 0.9545 0.9545 0.7006 0.6268 0.6268 0.1077
0.4008 0.2789 0.2789 0.3132 0.2461 0.2055 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96414541
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404779.52587950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.85549418
PAW double counting = 61733.34134006 -60109.19131210
entropy T*S EENTRO = -0.01077983
eigenvalues EBANDS = -2279.26036839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.35773310 eV
energy without entropy = -405.34695327 energy(sigma->0) = -405.35413983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14466
total energy-change (2. order) :-0.4536310E+01 (-0.2712272E+00)
number of electron 674.0000011 magnetization 23.9389339
augmentation part 200.0393759 magnetization 17.2738777
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.066103 electrons x Angstroem
Tr[quadrupol] -14321.746996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.332896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54987E+00 rms(broyden)= 0.54984E+00
rms(prec ) = 0.57932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
5.3621 2.0534 1.6553 1.6553 0.9611 0.9611 0.7209 0.6343 0.6343 0.4409
0.1077 0.2788 0.2788 0.3242 0.2459 0.2170 0.2046 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31931434
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404766.57758532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07480734
PAW double counting = 61698.47566778 -60075.04559330
entropy T*S EENTRO = -0.02729924
eigenvalues EBANDS = -2294.58298218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89404350 eV
energy without entropy = -409.86674426 energy(sigma->0) = -409.88494375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.2096418E+01 (-0.3428479E-01)
number of electron 674.0000011 magnetization 23.4745707
augmentation part 200.0060911 magnetization 18.2064336
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.082058 electrons x Angstroem
Tr[quadrupol] -14321.622830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -2.895961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54643E+00 rms(broyden)= 0.54642E+00
rms(prec ) = 0.56041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
5.3457 2.0483 1.6513 1.6513 0.9605 0.9605 0.7228 0.6332 0.6332 0.4429
0.1077 0.2788 0.2788 0.3243 0.2460 0.2213 0.2047 0.1996 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75617981
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404756.43822737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09910074
PAW double counting = 61654.33583542 -60031.01305375
entropy T*S EENTRO = -0.02647390
eigenvalues EBANDS = -2304.17344982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99046181 eV
energy without entropy = -411.96398791 energy(sigma->0) = -411.98163717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.5529815E+00 (-0.2566843E-02)
number of electron 674.0000011 magnetization 23.6759184
augmentation part 200.0087598 magnetization 18.6612788
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.087041 electrons x Angstroem
Tr[quadrupol] -14321.542347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -3.071831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54368E+00 rms(broyden)= 0.54368E+00
rms(prec ) = 0.55507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
5.3281 2.0069 1.6302 1.6302 0.9570 0.9570 0.5557 0.7311 0.6278 0.6278
0.4561 0.1077 0.2787 0.2787 0.3285 0.2452 0.2452 0.2049 0.2008 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58028491
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404753.45783467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55202515
PAW double counting = 61645.00546372 -60021.69948981
entropy T*S EENTRO = -0.02527408
eigenvalues EBANDS = -2306.96824560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54344331 eV
energy without entropy = -412.51816923 energy(sigma->0) = -412.53501861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) : 0.9255131E-01 (-0.5332983E-03)
number of electron 674.0000011 magnetization 24.5702901
augmentation part 200.0094616 magnetization 19.4401033
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.086272 electrons x Angstroem
Tr[quadrupol] -14321.565465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -3.044667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54147E+00 rms(broyden)= 0.54147E+00
rms(prec ) = 0.55312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
5.2744 2.0190 1.6074 1.6074 1.3045 0.9514 0.9514 0.7435 0.6218 0.6218
0.4380 0.1077 0.3344 0.2787 0.2787 0.2684 0.2684 0.2448 0.2057 0.2013
0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60745282
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404754.84861349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64090526
PAW double counting = 61649.30547940 -60026.00334913
entropy T*S EENTRO = -0.02604736
eigenvalues EBANDS = -2305.59634657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45089200 eV
energy without entropy = -412.42484464 energy(sigma->0) = -412.44220955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) : 0.2840807E+00 (-0.1226284E-02)
number of electron 674.0000011 magnetization 29.0561383
augmentation part 200.0120667 magnetization 23.3967948
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.087177 electrons x Angstroem
Tr[quadrupol] -14321.644213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -3.076614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52604E+00 rms(broyden)= 0.52604E+00
rms(prec ) = 0.53784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
5.3494 3.2729 2.0902 1.5674 1.5674 0.9397 0.9397 0.7591 0.6013 0.6013
0.5196 0.5196 0.4038 0.1077 0.2789 0.2789 0.3185 0.2507 0.2423 0.2052
0.2008 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57550130
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404759.50121472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92921591
PAW double counting = 61659.47110959 -60036.12920678
entropy T*S EENTRO = -0.02824795
eigenvalues EBANDS = -2300.95359575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16681133 eV
energy without entropy = -412.13856339 energy(sigma->0) = -412.15739535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15237
total energy-change (2. order) : 0.8306737E+00 (-0.1598061E-01)
number of electron 674.0000011 magnetization 34.6856591
augmentation part 200.0409429 magnetization 26.4010909
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109003 electrons x Angstroem
Tr[quadrupol] -14321.854107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -4.172125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46129E+00 rms(broyden)= 0.46128E+00
rms(prec ) = 0.46991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
6.4301 5.7254 2.1001 1.5750 1.5750 0.9504 0.9504 0.6436 0.6436 0.6698
0.6698 0.6840 0.5086 0.1077 0.2789 0.2789 0.3378 0.3045 0.2534 0.2429
0.2052 0.2009 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47986551
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404774.36453614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05814022
PAW double counting = 61678.62427369 -60055.08707751
entropy T*S EENTRO = -0.01222779
eigenvalues EBANDS = -2285.50420269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33613765 eV
energy without entropy = -411.32390986 energy(sigma->0) = -411.33206172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16238
total energy-change (2. order) :-0.2617557E-01 (-0.2641039E-01)
number of electron 674.0000011 magnetization 32.3794306
augmentation part 200.0550478 magnetization 22.3823061
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.139333 electrons x Angstroem
Tr[quadrupol] -14321.979506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction -5.748720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65973E+00 rms(broyden)= 0.65971E+00
rms(prec ) = 0.66691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
5.9976 4.9805 2.1161 1.5612 1.5612 0.9405 0.9405 0.7199 0.6632 0.6632
0.6269 0.6269 0.5059 0.2250 0.1077 0.2789 0.2789 0.3379 0.3049 0.2527
0.2425 0.2052 0.2009 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.90305023
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404782.02962855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71437752
PAW double counting = 61719.61252175 -60096.45089942
entropy T*S EENTRO = -0.00802302
eigenvalues EBANDS = -2276.57333880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36231322 eV
energy without entropy = -411.35429020 energy(sigma->0) = -411.35963888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.6752956E+00 (-0.2191920E-02)
number of electron 674.0000011 magnetization 19.2701821
augmentation part 200.0575321 magnetization 9.8096802
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.133061 electrons x Angstroem
Tr[quadrupol] -14321.869082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -5.489960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58216E+00 rms(broyden)= 0.58216E+00
rms(prec ) = 0.59109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
8.4398 2.0342 2.0342 2.1417 1.5992 1.5992 0.9458 0.9458 0.7625 0.7625
0.6140 0.6140 0.6161 0.6161 0.1077 0.3740 0.2789 0.2789 0.3143 0.2846
0.2499 0.2415 0.2052 0.2009 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16185996
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404775.90247230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90306164
PAW double counting = 61690.30092934 -60066.95300375
entropy T*S EENTRO = -0.00980320
eigenvalues EBANDS = -2283.00780756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03760879 eV
energy without entropy = -412.02780559 energy(sigma->0) = -412.03434106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17349
total energy-change (2. order) :-0.6014374E+00 (-0.1063538E+00)
number of electron 674.0000011 magnetization 13.7182172
augmentation part 200.0844283 magnetization 9.3757424
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.092799 electrons x Angstroem
Tr[quadrupol] -14320.824680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -3.551902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62543E+00 rms(broyden)= 0.62540E+00
rms(prec ) = 0.65194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
11.1235 2.3247 2.3247 2.1486 1.6369 1.6369 0.9764 0.9764 0.8514 0.8514
0.6103 0.6103 0.5387 0.5387 0.4504 0.1077 0.2789 0.2789 0.3228 0.3017
0.2052 0.2009 0.2499 0.2417 0.2294 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10018360
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404719.11340416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93666163
PAW double counting = 61521.90793598 -59898.16948973
entropy T*S EENTRO = -0.02262760
eigenvalues EBANDS = -2341.74793298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63904620 eV
energy without entropy = -412.61641859 energy(sigma->0) = -412.63150366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16026
total energy-change (2. order) :-0.4328107E+00 (-0.2048253E-01)
number of electron 674.0000011 magnetization 5.7353374
augmentation part 200.0876520 magnetization 3.4364951
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.065133 electrons x Angstroem
Tr[quadrupol] -14320.128802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -1.909992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55344E+00 rms(broyden)= 0.55342E+00
rms(prec ) = 0.57489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
15.6717 2.3788 2.3788 2.1575 1.6301 1.6301 1.0451 1.0451 0.8165 0.8165
0.6127 0.6127 0.5657 0.5259 0.5259 0.1077 0.2789 0.2789 0.3618 0.3178
0.2831 0.2524 0.2418 0.2052 0.2009 0.1724 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74222181
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404687.11704607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27225041
PAW double counting = 61482.70655532 -59859.27601949
entropy T*S EENTRO = -0.00357646
eigenvalues EBANDS = -2374.86586945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07185687 eV
energy without entropy = -413.06828041 energy(sigma->0) = -413.07066472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15936
total energy-change (2. order) :-0.6856015E+00 (-0.2388236E-01)
number of electron 674.0000011 magnetization 4.5005966
augmentation part 200.1166762 magnetization 3.5391344
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.024247 electrons x Angstroem
Tr[quadrupol] -14319.331877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.276961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32626E+00 rms(broyden)= 0.32624E+00
rms(prec ) = 0.35123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
15.9549 2.3930 2.3930 2.1533 1.6136 1.6136 1.0618 1.0618 0.7827 0.7827
0.6289 0.6289 0.5653 0.5213 0.5213 0.1077 0.3634 0.2789 0.2789 0.3182
0.2817 0.2532 0.2418 0.2052 0.2009 0.1726 0.1765 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37535909
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404647.84274175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29442556
PAW double counting = 61453.54572511 -59830.54905394
entropy T*S EENTRO = 0.00983614
eigenvalues EBANDS = -2415.06063562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75745834 eV
energy without entropy = -413.76729448 energy(sigma->0) = -413.76073705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.6936300E+00 (-0.1167542E-02)
number of electron 674.0000011 magnetization 4.6353452
augmentation part 200.1323468 magnetization 3.9257107
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.018483 electrons x Angstroem
Tr[quadrupol] -14319.082796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.321408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29939E+00 rms(broyden)= 0.29939E+00
rms(prec ) = 0.32596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
15.9270 2.4742 2.4742 2.1225 1.6090 1.6090 1.0711 1.0711 0.7469 0.7469
0.6435 0.6435 0.5185 0.5185 0.5523 0.4890 0.4890 0.1077 0.2789 0.2789
0.3511 0.3148 0.2799 0.2517 0.2418 0.2052 0.2009 0.1722 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33091932
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404639.20518773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53840517
PAW double counting = 61462.73344803 -59839.93116583
entropy T*S EENTRO = 0.00687777
eigenvalues EBANDS = -2423.39401212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45108831 eV
energy without entropy = -414.45796609 energy(sigma->0) = -414.45338090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.2652121E+00 (-0.4375812E-03)
number of electron 674.0000011 magnetization 4.0050307
augmentation part 200.1436404 magnetization 3.3133110
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.018781 electrons x Angstroem
Tr[quadrupol] -14318.910360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.382628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27089E+00 rms(broyden)= 0.27089E+00
rms(prec ) = 0.29531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
17.7634 2.6079 2.6079 1.8800 1.7427 1.7427 1.0288 1.0288 1.0432 1.0432
0.7757 0.7757 0.6051 0.6051 0.5694 0.5450 0.5450 0.1077 0.2789 0.2789
0.3604 0.3196 0.2934 0.2545 0.2492 0.2421 0.2052 0.2009 0.1722 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26969958
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404634.31331512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23111890
PAW double counting = 61488.29833708 -59865.75437274
entropy T*S EENTRO = 0.00654791
eigenvalues EBANDS = -2427.92394311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71630043 eV
energy without entropy = -414.72284834 energy(sigma->0) = -414.71848307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14268
total energy-change (2. order) :-0.9740499E+00 (-0.4165502E-02)
number of electron 674.0000011 magnetization 2.9206844
augmentation part 200.1916234 magnetization 2.4446417
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.009174 electrons x Angstroem
Tr[quadrupol] -14318.181105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.487972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21643E+00 rms(broyden)= 0.21643E+00
rms(prec ) = 0.23529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
19.3026 2.5186 2.5186 1.9140 1.9140 1.6708 1.1746 1.1746 1.0187 1.0187
0.7677 0.7677 0.5931 0.5931 0.5953 0.5569 0.5569 0.1077 0.3868 0.2789
0.2789 0.3280 0.3034 0.2790 0.2509 0.2417 0.2052 0.2009 0.2146 0.1722
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14030721
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404606.22225431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01883275
PAW double counting = 61571.00040788 -59949.46207876
entropy T*S EENTRO = 0.00458729
eigenvalues EBANDS = -2455.63977948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69035036 eV
energy without entropy = -415.69493765 energy(sigma->0) = -415.69187946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.4311645E+00 (-0.2277558E-02)
number of electron 674.0000011 magnetization 1.6765932
augmentation part 200.2169375 magnetization 1.4195247
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.014602 electrons x Angstroem
Tr[quadrupol] -14317.619703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.384641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14967E+00 rms(broyden)= 0.14966E+00
rms(prec ) = 0.15820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
21.0503 2.3952 2.3952 1.9930 1.9930 1.6966 1.2228 1.2228 1.1115 1.1115
0.7988 0.7988 0.6070 0.6070 0.6408 0.5615 0.5615 0.4608 0.1077 0.2789
0.2789 0.3492 0.3164 0.2987 0.2547 0.2526 0.2421 0.2052 0.2009 0.1678
0.1723 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03697235
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404587.63107481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42350561
PAW double counting = 61597.65595934 -59976.54211661
entropy T*S EENTRO = 0.00215048
eigenvalues EBANDS = -2473.53653824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12151481 eV
energy without entropy = -416.12366530 energy(sigma->0) = -416.12223164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.2102240E+00 (-0.1228955E-02)
number of electron 674.0000011 magnetization 1.1587472
augmentation part 200.2327569 magnetization 1.1368757
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.053005 electrons x Angstroem
Tr[quadrupol] -14317.336663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.819523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11724E+00 rms(broyden)= 0.11724E+00
rms(prec ) = 0.12555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
21.8025 2.3204 2.3204 2.0865 2.0865 1.7157 1.3088 1.3088 1.1256 1.1256
0.8286 0.8286 0.6156 0.6156 0.6622 0.5573 0.5573 0.4360 0.4360 0.1077
0.2789 0.2789 0.3514 0.3154 0.2882 0.2425 0.2501 0.2501 0.2052 0.2009
0.1722 0.1698 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47177842
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404573.65494445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12031087
PAW double counting = 61587.79755140 -59966.68032768
entropy T*S EENTRO = 0.00181035
eigenvalues EBANDS = -2489.85754480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33173881 eV
energy without entropy = -416.33354916 energy(sigma->0) = -416.33234226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.1621857E+00 (-0.6888059E-03)
number of electron 674.0000011 magnetization 1.2605941
augmentation part 200.2366647 magnetization 1.3402414
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.074664 electrons x Angstroem
Tr[quadrupol] -14316.995560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 4.862743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94119E-01 rms(broyden)= 0.94118E-01
rms(prec ) = 0.10058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
22.1206 2.2718 2.2718 2.2045 2.2045 1.8754 1.3164 1.3164 1.0027 1.0027
0.9091 0.9091 0.6874 0.6874 0.6279 0.6279 0.6256 0.5394 0.5394 0.1077
0.3632 0.2789 0.2789 0.3266 0.3078 0.2835 0.2488 0.2460 0.2432 0.2052
0.2009 0.1722 0.1694 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51491785
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404561.37686203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90693050
PAW double counting = 61588.14007928 -59966.97198387
entropy T*S EENTRO = 0.00096328
eigenvalues EBANDS = -2504.17759659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49392452 eV
energy without entropy = -416.49488780 energy(sigma->0) = -416.49424561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.1298224E+00 (-0.1030209E-02)
number of electron 674.0000011 magnetization 1.3208001
augmentation part 200.2290593 magnetization 1.3671249
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.072284 electrons x Angstroem
Tr[quadrupol] -14316.497566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 4.923383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72207E-01 rms(broyden)= 0.72205E-01
rms(prec ) = 0.76098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
22.5355 2.2478 2.2478 2.3905 2.3905 2.1879 1.2865 1.2865 1.1735 0.9964
0.9964 0.8193 0.8193 0.7391 0.6143 0.6143 0.6316 0.5340 0.5340 0.1077
0.4089 0.2789 0.2789 0.3503 0.3086 0.3086 0.2791 0.2501 0.2434 0.2434
0.2052 0.2009 0.1722 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57556761
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404548.35119717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76770217
PAW double counting = 61593.81643952 -59972.48856638
entropy T*S EENTRO = 0.00004681
eigenvalues EBANDS = -2517.41336654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62374691 eV
energy without entropy = -416.62379373 energy(sigma->0) = -416.62376252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.7781054E-01 (-0.1085044E-02)
number of electron 674.0000011 magnetization 1.2385269
augmentation part 200.2236682 magnetization 1.2403216
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.073457 electrons x Angstroem
Tr[quadrupol] -14315.965711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 4.784110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66830E-01 rms(broyden)= 0.66828E-01
rms(prec ) = 0.72179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
22.7692 2.4928 2.4928 2.3965 2.2461 2.2461 1.2679 1.2679 1.2218 1.0347
1.0347 0.8184 0.8184 0.7023 0.7023 0.6120 0.6120 0.5284 0.5284 0.4749
0.1077 0.3854 0.2789 0.2789 0.3423 0.3180 0.2955 0.2052 0.2009 0.2698
0.2501 0.2430 0.2430 0.1722 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43628985
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404533.72957032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69081367
PAW double counting = 61591.38690421 -59969.81764328
entropy T*S EENTRO = -0.00055593
eigenvalues EBANDS = -2532.13742272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70155745 eV
energy without entropy = -416.70100152 energy(sigma->0) = -416.70137214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.8423958E-01 (-0.3438304E-03)
number of electron 674.0000011 magnetization 1.1957078
augmentation part 200.2214721 magnetization 1.1787971
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.078989 electrons x Angstroem
Tr[quadrupol] -14315.760484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction 4.908747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67171E-01 rms(broyden)= 0.67170E-01
rms(prec ) = 0.70351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.9018 2.7671 2.3754 2.3754 2.2473 2.2473 1.4107 1.2448 1.2448 1.0602
1.0602 0.8231 0.8231 0.7516 0.7516 0.6125 0.6125 0.5771 0.5470 0.5470
0.4405 0.1077 0.2789 0.2789 0.3495 0.3151 0.3059 0.2796 0.2487 0.2459
0.2433 0.2052 0.2009 0.2004 0.1722 0.1694 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56090267
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404527.29579968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60518864
PAW double counting = 61584.44929896 -59962.75630456
entropy T*S EENTRO = -0.00000426
eigenvalues EBANDS = -2538.81870586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78579703 eV
energy without entropy = -416.78579277 energy(sigma->0) = -416.78579561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.2599434E-01 (-0.3586954E-03)
number of electron 674.0000011 magnetization 1.0382567
augmentation part 200.2234654 magnetization 0.9941370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.083237 electrons x Angstroem
Tr[quadrupol] -14315.517364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 4.924359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67505E-01 rms(broyden)= 0.67504E-01
rms(prec ) = 0.72148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
22.9647 3.4910 2.2586 2.2586 1.9949 1.9949 1.9551 1.2846 1.2846 1.0397
1.0397 0.8402 0.8402 0.8032 0.8032 0.6140 0.6140 0.6654 0.5517 0.5517
0.5036 0.1077 0.2789 0.2789 0.3568 0.3468 0.3146 0.2966 0.2727 0.2503
0.2430 0.2430 0.2052 0.2009 0.1722 0.1654 0.1695 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57649405
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404519.64493748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55741892
PAW double counting = 61585.92859301 -59964.22501545
entropy T*S EENTRO = -0.00023536
eigenvalues EBANDS = -2546.47373612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81179137 eV
energy without entropy = -416.81155601 energy(sigma->0) = -416.81171292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.4501243E-01 (-0.4455668E-03)
number of electron 674.0000011 magnetization 0.7032875
augmentation part 200.2256080 magnetization 0.6530587
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.077021 electrons x Angstroem
Tr[quadrupol] -14315.244352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 4.326804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50582E-01 rms(broyden)= 0.50581E-01
rms(prec ) = 0.53386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
23.0699 4.2520 2.2608 2.2608 2.0973 2.0973 2.0285 1.2970 1.2970 0.9925
0.9925 0.8985 0.8985 0.8886 0.8886 0.7086 0.6131 0.6131 0.5446 0.5446
0.5498 0.4177 0.1077 0.2789 0.2789 0.3548 0.3164 0.3095 0.2904 0.2660
0.2500 0.2431 0.2431 0.2052 0.2009 0.1722 0.1694 0.1654 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97896805
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404511.92517849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48327958
PAW double counting = 61589.42249785 -59967.77390714
entropy T*S EENTRO = -0.00044465
eigenvalues EBANDS = -2553.51164607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85680380 eV
energy without entropy = -416.85635915 energy(sigma->0) = -416.85665558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12331
total energy-change (2. order) :-0.1116640E+00 (-0.9258720E-03)
number of electron 674.0000011 magnetization 0.5635507
augmentation part 200.2294087 magnetization 0.5280150
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.062974 electrons x Angstroem
Tr[quadrupol] -14314.879483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 3.161938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46681E-01 rms(broyden)= 0.46679E-01
rms(prec ) = 0.58106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
23.2107 5.0326 2.2485 2.2485 2.3109 2.3109 2.0195 1.2789 1.2789 1.0220
1.0220 0.9680 0.9680 0.8404 0.8404 0.7358 0.6141 0.6141 0.5341 0.5341
0.5469 0.5469 0.1077 0.3775 0.2789 0.2789 0.3516 0.3133 0.3133 0.2815
0.2052 0.2009 0.2572 0.2501 0.2432 0.2432 0.1722 0.1695 0.1654 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81415988
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404501.35472362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34821359
PAW double counting = 61588.74511507 -59967.10261770
entropy T*S EENTRO = -0.00038676
eigenvalues EBANDS = -2562.88785537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96846783 eV
energy without entropy = -416.96808107 energy(sigma->0) = -416.96833891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12368
total energy-change (2. order) :-0.8390451E-01 (-0.8742568E-03)
number of electron 674.0000011 magnetization 0.3483431
augmentation part 200.2340683 magnetization 0.2863250
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.055391 electrons x Angstroem
Tr[quadrupol] -14314.580549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.615912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27981E-01 rms(broyden)= 0.27979E-01
rms(prec ) = 0.30747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
23.3676 6.9463 2.2580 2.2580 2.3072 2.2200 2.2200 1.2959 1.2959 1.2091
1.2091 0.9835 0.9835 0.8435 0.8435 0.6972 0.6972 0.6152 0.6152 0.6073
0.5419 0.5419 0.4424 0.1077 0.3662 0.2789 0.2789 0.3330 0.3174 0.2984
0.2767 0.2052 0.2009 0.2496 0.2496 0.2427 0.2427 0.1722 0.1694 0.1654
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26815981
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404492.47283162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25788330
PAW double counting = 61586.71418440 -59965.01488512
entropy T*S EENTRO = 0.00020328
eigenvalues EBANDS = -2571.27471344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05237233 eV
energy without entropy = -417.05257561 energy(sigma->0) = -417.05244009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.1000272E+00 (-0.6344407E-03)
number of electron 674.0000011 magnetization 0.1786554
augmentation part 200.2322511 magnetization 0.1259662
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.046376 electrons x Angstroem
Tr[quadrupol] -14314.407742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 2.051778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26895E-01 rms(broyden)= 0.26894E-01
rms(prec ) = 0.28339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
23.4064 8.1816 2.5031 2.2621 2.2621 2.2011 2.2011 1.3047 1.3047 1.2479
1.2479 0.9834 0.9834 0.8611 0.8611 0.7149 0.7149 0.6142 0.6142 0.6005
0.5394 0.5394 0.4592 0.4528 0.1077 0.2789 0.2789 0.3592 0.3305 0.3099
0.2990 0.2748 0.2052 0.2009 0.2506 0.2439 0.2439 0.2426 0.1722 0.1695
0.1654 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70405249
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404488.01597151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16262908
PAW double counting = 61587.75759584 -59966.04245246
entropy T*S EENTRO = 0.00039769
eigenvalues EBANDS = -2575.18827770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15239950 eV
energy without entropy = -417.15279719 energy(sigma->0) = -417.15253207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.4853262E-01 (-0.1818105E-03)
number of electron 674.0000011 magnetization 0.0180125
augmentation part 200.2315372 magnetization -0.0051209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.036714 electrons x Angstroem
Tr[quadrupol] -14314.352912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.514779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15816E-01 rms(broyden)= 0.15815E-01
rms(prec ) = 0.16897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
23.5331 9.7730 2.4128 2.4100 2.4100 2.2586 2.2586 1.3026 1.3026 1.4201
0.9781 0.9781 1.0569 1.0569 0.8614 0.8614 0.7009 0.7009 0.6138 0.6138
0.6508 0.5385 0.5385 0.4846 0.1077 0.2789 0.2789 0.3697 0.3474 0.3157
0.3076 0.2950 0.2737 0.2052 0.2009 0.2500 0.2439 0.2439 0.2423 0.1722
0.1695 0.1654 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16707739
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404486.93918128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11148641
PAW double counting = 61591.19227933 -59969.53467229
entropy T*S EENTRO = 0.00021460
eigenvalues EBANDS = -2575.66776335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20093213 eV
energy without entropy = -417.20114672 energy(sigma->0) = -417.20100366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.6644112E-01 (-0.1849921E-03)
number of electron 674.0000011 magnetization -0.0555060
augmentation part 200.2331162 magnetization -0.0448549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.025987 electrons x Angstroem
Tr[quadrupol] -14314.326368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.994667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.12231E-01
rms(prec ) = 0.13962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
23.6188 10.5628 2.4891 2.4891 2.2574 2.2574 2.3036 1.7567 1.3005 1.3005
1.0904 1.0904 0.9773 0.9773 0.8551 0.8551 0.6137 0.6137 0.6813 0.6813
0.6654 0.5403 0.5403 0.5296 0.1077 0.3928 0.2789 0.2789 0.3589 0.3375
0.3081 0.3081 0.2860 0.2052 0.2009 0.2703 0.2502 0.2433 0.2433 0.2424
0.1722 0.1695 0.1654 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64698545
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404486.45538054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04081911
PAW double counting = 61591.81807677 -59970.21956380
entropy T*S EENTRO = 0.00015332
eigenvalues EBANDS = -2575.56809062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26737325 eV
energy without entropy = -417.26752656 energy(sigma->0) = -417.26742435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10762
total energy-change (2. order) :-0.3961488E-01 (-0.5737090E-04)
number of electron 674.0000011 magnetization -0.0508979
augmentation part 200.2344692 magnetization -0.0274148
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019094 electrons x Angstroem
Tr[quadrupol] -14314.317458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.673848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88865E-02 rms(broyden)= 0.88861E-02
rms(prec ) = 0.98359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
23.7926 11.0551 2.5637 2.5637 1.9695 1.9695 2.0356 1.5917 1.5917 0.8459
0.8459 0.8864 0.8864 0.7484 0.7484 0.6238 0.5487 0.5487 0.5709 0.4531
0.4531 0.1305 0.3748 0.3573 0.1661 0.1673 0.1730 0.1703 0.2015 0.2043
0.3261 0.3166 0.3166 0.2978 0.2770 0.2608 0.2501 0.2410 0.2442 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32617539
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404486.39025740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00233007
PAW double counting = 61590.37540840 -59968.78529617
entropy T*S EENTRO = 0.00022587
eigenvalues EBANDS = -2575.30520135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30698813 eV
energy without entropy = -417.30721400 energy(sigma->0) = -417.30706342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9836
total energy-change (2. order) :-0.2112988E-01 (-0.1641216E-04)
number of electron 674.0000011 magnetization -0.0111089
augmentation part 200.2335646 magnetization 0.0081482
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013658 electrons x Angstroem
Tr[quadrupol] -14314.331374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.482007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72575E-02 rms(broyden)= 0.72572E-02
rms(prec ) = 0.86249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
23.6435 11.4782 1.9857 1.9857 2.6415 2.3786 2.3786 1.5746 1.5746 1.1870
0.8471 0.8471 0.7562 0.7562 0.7254 0.7254 0.5441 0.5441 0.5547 0.4867
0.4408 0.4408 0.3843 0.1311 0.3474 0.3174 0.3133 0.3092 0.3025 0.1661
0.1673 0.1729 0.1703 0.2014 0.2044 0.2747 0.2541 0.2502 0.2427 0.2427
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13433957
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404487.19510760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98760760
PAW double counting = 61589.45900444 -59967.85632863
entropy T*S EENTRO = 0.00021849
eigenvalues EBANDS = -2574.32747894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32811801 eV
energy without entropy = -417.32833649 energy(sigma->0) = -417.32819084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.1372735E-01 (-0.1201655E-04)
number of electron 674.0000011 magnetization 0.0040081
augmentation part 200.2325192 magnetization 0.0126558
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.008397 electrons x Angstroem
Tr[quadrupol] -14314.350129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.271298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57095E-02 rms(broyden)= 0.57094E-02
rms(prec ) = 0.75844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
23.6127 11.7633 2.7373 2.4792 2.4792 1.9873 1.9873 1.5738 1.5738 1.3653
0.8506 0.8506 0.8077 0.8077 0.7362 0.7362 0.5458 0.5458 0.5859 0.5654
0.4939 0.4435 0.1350 0.3843 0.3570 0.1662 0.1674 0.1731 0.1704 0.2011
0.2048 0.3312 0.3163 0.3128 0.3064 0.2903 0.2740 0.2492 0.2492 0.2425
0.2419 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92363358
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404488.14330622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98001648
PAW double counting = 61588.53967551 -59966.92704096
entropy T*S EENTRO = 0.00021229
eigenvalues EBANDS = -2573.18466310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34184535 eV
energy without entropy = -417.34205765 energy(sigma->0) = -417.34191612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8669
total energy-change (2. order) :-0.7275012E-02 (-0.5809512E-05)
number of electron 674.0000011 magnetization 0.0002180
augmentation part 200.2320699 magnetization 0.0032382
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005086 electrons x Angstroem
Tr[quadrupol] -14314.369049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.164311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38779E-02 rms(broyden)= 0.38777E-02
rms(prec ) = 0.50760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
23.6081 11.8913 2.8020 2.6698 2.6698 1.9971 1.9971 1.5534 1.5534 1.4864
0.8477 0.8477 1.0201 0.7450 0.7450 0.8207 0.5481 0.5481 0.5853 0.5853
0.5399 0.4997 0.4351 0.1350 0.3845 0.3515 0.1662 0.1674 0.1731 0.1704
0.2012 0.2048 0.3265 0.3154 0.3127 0.3073 0.2855 0.2730 0.2503 0.2463
0.2438 0.2399 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81664838
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404488.96878656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97579662
PAW double counting = 61588.02359256 -59966.41285926
entropy T*S EENTRO = 0.00020272
eigenvalues EBANDS = -2572.25334189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34912037 eV
energy without entropy = -417.34932309 energy(sigma->0) = -417.34918794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8205
total energy-change (2. order) :-0.3700662E-02 (-0.4363071E-05)
number of electron 674.0000011 magnetization 0.0004527
augmentation part 200.2321444 magnetization 0.0026572
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.001648 electrons x Angstroem
Tr[quadrupol] -14314.386866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.048333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27446E-02 rms(broyden)= 0.27443E-02
rms(prec ) = 0.34117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
23.5756 11.9801 3.5779 2.5530 2.5530 2.0080 2.0080 1.7107 1.5522 1.5522
1.2622 0.8457 0.8457 0.7461 0.7461 0.7235 0.7235 0.6151 0.5444 0.5444
0.5484 0.5046 0.4342 0.1336 0.3874 0.1661 0.1673 0.1730 0.1704 0.3610
0.2012 0.2046 0.3495 0.3208 0.3208 0.3166 0.2995 0.2821 0.2722 0.2502
0.2465 0.2435 0.2397 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70067021
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404489.73244660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97429584
PAW double counting = 61587.48847883 -59965.88195617
entropy T*S EENTRO = 0.00021721
eigenvalues EBANDS = -2571.37170742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35282103 eV
energy without entropy = -417.35303824 energy(sigma->0) = -417.35289343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7983
total energy-change (2. order) :-0.1917147E-02 (-0.3758088E-05)
number of electron 674.0000011 magnetization 0.0150997
augmentation part 200.2321899 magnetization 0.0169815
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.001388 electrons x Angstroem
Tr[quadrupol] -14314.404187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.032421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17941E-02 rms(broyden)= 0.17938E-02
rms(prec ) = 0.21108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
17.5696 11.8802 3.2874 2.1907 1.8956 1.8956 1.8907 1.2420 1.2420 1.2627
0.8762 0.8762 0.9296 0.6516 0.6516 0.6275 0.6016 0.5391 0.5391 0.4018
0.4018 0.1264 0.3832 0.3744 0.3361 0.1726 0.1663 0.1672 0.1700 0.2004
0.3185 0.3090 0.2991 0.2796 0.2715 0.2327 0.2504 0.2422 0.2422 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61991647
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404490.48186007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97497191
PAW double counting = 61587.18642244 -59965.58247520
entropy T*S EENTRO = 0.00021000
eigenvalues EBANDS = -2570.54155079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35473818 eV
energy without entropy = -417.35494817 energy(sigma->0) = -417.35480817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6931
total energy-change (2. order) :-0.2655806E-03 (-0.1611899E-05)
number of electron 674.0000011 magnetization 0.0082438
augmentation part 200.2316890 magnetization 0.0069123
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.003663 electrons x Angstroem
Tr[quadrupol] -14314.401222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.216726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16209E-02 rms(broyden)= 0.16206E-02
rms(prec ) = 0.19823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
17.5445 11.9415 3.9410 2.1837 1.8440 1.8440 1.8691 1.2707 1.2707 1.2359
0.8945 0.8945 1.0315 0.8017 0.7003 0.6055 0.6055 0.5501 0.5501 0.3925
0.3925 0.1267 0.3933 0.3884 0.3586 0.1663 0.1672 0.1724 0.1700 0.2004
0.3254 0.3166 0.3015 0.2911 0.2745 0.2306 0.2672 0.2511 0.2421 0.2421
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43561089
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404490.85955571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97754062
PAW double counting = 61587.18497999 -59965.57586838
entropy T*S EENTRO = 0.00022850
eigenvalues EBANDS = -2569.98756674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35500376 eV
energy without entropy = -417.35523226 energy(sigma->0) = -417.35507992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6774
total energy-change (2. order) :-0.5359850E-03 (-0.9538919E-06)
number of electron 674.0000011 magnetization -0.0067384
augmentation part 200.2315604 magnetization -0.0065791
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.006347 electrons x Angstroem
Tr[quadrupol] -14314.398679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.489114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16464E-02 rms(broyden)= 0.16461E-02
rms(prec ) = 0.23328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
18.6271 11.8663 4.1798 2.1816 1.8015 1.8015 1.9562 1.1595 1.1595 1.3213
1.3213 0.9180 0.9180 0.9350 0.6865 0.6195 0.6195 0.5507 0.5260 0.5260
0.3914 0.3914 0.1230 0.3805 0.3805 0.3431 0.1721 0.1662 0.1673 0.1699
0.2000 0.3225 0.3090 0.3028 0.2226 0.2817 0.2739 0.2533 0.2493 0.2493
0.2417 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16322259
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.14618238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97796590
PAW double counting = 61587.05851746 -59965.44977982
entropy T*S EENTRO = 0.00022059
eigenvalues EBANDS = -2569.42913115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35553974 eV
energy without entropy = -417.35576033 energy(sigma->0) = -417.35561327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) :-0.3232795E-03 (-0.4188658E-06)
number of electron 674.0000011 magnetization -0.0157866
augmentation part 200.2316327 magnetization -0.0127928
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.006768 electrons x Angstroem
Tr[quadrupol] -14314.397675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.561984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61708E-03 rms(broyden)= 0.61622E-03
rms(prec ) = 0.71144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
18.5112 11.8762 4.3344 2.1152 2.1152 1.7506 1.7506 1.8482 1.1721 1.1721
1.3584 0.9119 0.9119 0.9756 0.6511 0.6511 0.6713 0.6713 0.5493 0.5493
0.0938 0.4637 0.3721 0.3721 0.3840 0.3709 0.3460 0.1719 0.1658 0.1695
0.1669 0.2004 0.3230 0.3066 0.3027 0.2214 0.2739 0.2807 0.2545 0.2469
0.2469 0.2417 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09035262
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.22090323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97779116
PAW double counting = 61586.95130571 -59965.34324848
entropy T*S EENTRO = 0.00023274
eigenvalues EBANDS = -2569.28102060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35586302 eV
energy without entropy = -417.35609576 energy(sigma->0) = -417.35594060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6142
total energy-change (2. order) :-0.2392574E-03 (-0.4054919E-06)
number of electron 674.0000011 magnetization -0.0144355
augmentation part 200.2316973 magnetization -0.0095993
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.006575 electrons x Angstroem
Tr[quadrupol] -14314.398239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.545905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15122E-02 rms(broyden)= 0.15118E-02
rms(prec ) = 0.20076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
20.1841 11.8877 4.3289 2.3208 2.3208 1.8720 1.8720 1.6858 1.4672 1.0326
1.0326 0.9708 0.9708 0.9716 0.7828 0.6719 0.6719 0.6269 0.5708 0.5708
0.5728 0.0478 0.3699 0.3699 0.4006 0.3780 0.3780 0.1719 0.1657 0.1694
0.1669 0.2004 0.3233 0.3233 0.2168 0.3042 0.3007 0.2800 0.2739 0.2510
0.2510 0.2474 0.2413 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10643169
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.30606300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97780890
PAW double counting = 61586.85314779 -59965.24542697
entropy T*S EENTRO = 0.00024323
eigenvalues EBANDS = -2569.21187098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35610228 eV
energy without entropy = -417.35634551 energy(sigma->0) = -417.35618336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3617
total energy-change (2. order) :-0.4126926E-04 (-0.7975600E-07)
number of electron 674.0000011 magnetization -0.0110713
augmentation part 200.2316761 magnetization -0.0064444
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.006701 electrons x Angstroem
Tr[quadrupol] -14314.396686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.556409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11432E-02 rms(broyden)= 0.11428E-02
rms(prec ) = 0.14625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
13.5390 10.1227 3.6485 2.4039 2.1550 1.6276 1.3289 1.3289 1.3187 1.3187
0.9483 0.8643 0.8269 0.7011 0.7011 0.6273 0.6273 0.5532 0.5532 0.0511
0.3920 0.3920 0.4109 0.3812 0.3589 0.1724 0.1691 0.1657 0.1666 0.3236
0.3167 0.3019 0.2847 0.2759 0.2665 0.2290 0.2353 0.2425 0.2494 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09592734
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.33909833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97788350
PAW double counting = 61586.84078136 -59965.23303446
entropy T*S EENTRO = 0.00023852
eigenvalues EBANDS = -2569.16846855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35614355 eV
energy without entropy = -417.35638207 energy(sigma->0) = -417.35622306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2690
total energy-change (2. order) :-0.2174563E-04 (-0.1058095E-07)
number of electron 674.0000011 magnetization -0.0073431
augmentation part 200.2316886 magnetization -0.0036787
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.006662 electrons x Angstroem
Tr[quadrupol] -14314.393663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.553180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67856E-03 rms(broyden)= 0.67785E-03
rms(prec ) = 0.75140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
13.5504 10.1183 3.8728 2.2248 2.2248 1.7469 1.7469 1.5562 1.1125 1.1125
0.9252 0.9252 0.9100 0.7240 0.7240 0.6437 0.6437 0.5525 0.5525 0.0471
0.4115 0.4115 0.4298 0.4007 0.3586 0.1724 0.1691 0.1666 0.1657 0.3242
0.3192 0.2236 0.3043 0.2841 0.2841 0.2759 0.2664 0.2355 0.2425 0.2496
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09915639
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.30074036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97777893
PAW double counting = 61586.88924723 -59965.28157775
entropy T*S EENTRO = 0.00023666
eigenvalues EBANDS = -2569.20989346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35616529 eV
energy without entropy = -417.35640196 energy(sigma->0) = -417.35624418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3470
total energy-change (2. order) :-0.5537788E-04 (-0.4683316E-07)
number of electron 674.0000011 magnetization -0.0042348
augmentation part 200.2316380 magnetization -0.0014888
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.006789 electrons x Angstroem
Tr[quadrupol] -14314.392356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.563729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50143E-03 rms(broyden)= 0.50049E-03
rms(prec ) = 0.58234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
13.6337 10.1509 3.9302 2.2359 2.2359 1.8822 1.8822 1.5737 1.2136 0.9816
0.9816 0.8982 0.8982 0.7445 0.7445 0.6360 0.6360 0.6202 0.5485 0.5485
0.0479 0.4004 0.4004 0.4138 0.3899 0.3605 0.1657 0.1663 0.1723 0.1692
0.3234 0.3140 0.2143 0.3006 0.2847 0.2764 0.2688 0.2334 0.2493 0.2493
0.2473 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08860787
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.35396640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97796505
PAW double counting = 61586.88244067 -59965.27467431
entropy T*S EENTRO = 0.00023431
eigenvalues EBANDS = -2569.14645493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35622067 eV
energy without entropy = -417.35645498 energy(sigma->0) = -417.35629877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3551
total energy-change (2. order) :-0.6832735E-04 (-0.4730173E-07)
number of electron 674.0000011 magnetization -0.0004156
augmentation part 200.2315841 magnetization 0.0015170
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.006673 electrons x Angstroem
Tr[quadrupol] -14314.391158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.534144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40340E-03 rms(broyden)= 0.40222E-03
rms(prec ) = 0.50378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
13.7394 10.2172 4.0277 2.4523 2.3454 2.3454 2.1039 1.6600 1.4750 1.0024
1.0024 0.9251 0.9251 0.7877 0.6884 0.6884 0.6362 0.6362 0.5765 0.5765
0.0480 0.4066 0.4066 0.4426 0.4008 0.3578 0.1656 0.1664 0.1723 0.1692
0.1919 0.3388 0.3204 0.3146 0.2938 0.2855 0.2768 0.2684 0.2314 0.2504
0.2471 0.2455 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11819266
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.38222479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97805820
PAW double counting = 61586.89404422 -59965.28628265
entropy T*S EENTRO = 0.00023377
eigenvalues EBANDS = -2569.14793747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35628900 eV
energy without entropy = -417.35652276 energy(sigma->0) = -417.35636692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1372128E-03 (-0.1121913E-06)
number of electron 674.0000011 magnetization -0.0011985
augmentation part 200.2315094 magnetization -0.0004440
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.006447 electrons x Angstroem
Tr[quadrupol] -14314.388620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.477612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32484E-03 rms(broyden)= 0.32338E-03
rms(prec ) = 0.44717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
13.6577 10.1688 3.9967 2.7584 2.7584 2.6214 2.0594 1.6631 1.4635 1.0194
1.0194 0.9361 0.9361 0.7956 0.6696 0.6696 0.6472 0.6472 0.6246 0.0479
0.5250 0.5250 0.4099 0.4099 0.4315 0.4005 0.3609 0.1893 0.1658 0.1662
0.1693 0.1723 0.3279 0.3145 0.3102 0.2318 0.2905 0.2848 0.2771 0.2682
0.2418 0.2460 0.2460 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17472465
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.40732879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97810086
PAW double counting = 61586.90667262 -59965.29896200
entropy T*S EENTRO = 0.00023388
eigenvalues EBANDS = -2569.17949450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35642621 eV
energy without entropy = -417.35666009 energy(sigma->0) = -417.35650417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2918
total energy-change (2. order) :-0.8966564E-04 (-0.2381428E-07)
number of electron 674.0000011 magnetization -0.0004813
augmentation part 200.2315326 magnetization 0.0002266
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.006343 electrons x Angstroem
Tr[quadrupol] -14314.386536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.450932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21675E-03 rms(broyden)= 0.21456E-03
rms(prec ) = 0.26031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
12.2922 4.7755 4.7755 2.9200 2.3694 1.9369 1.4649 1.4649 0.7912 0.7912
0.9927 0.8743 0.8743 0.8152 0.6639 0.6639 0.5352 0.5352 0.6237 0.0341
0.4903 0.4903 0.4700 0.4024 0.3741 0.1850 0.1654 0.1661 0.1691 0.3275
0.2250 0.3104 0.3057 0.2414 0.2433 0.2472 0.2512 0.2876 0.2726 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20140413
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.39473224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97794636
PAW double counting = 61586.89030560 -59965.28263288
entropy T*S EENTRO = 0.00023376
eigenvalues EBANDS = -2569.21866768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35651588 eV
energy without entropy = -417.35674964 energy(sigma->0) = -417.35659380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5940737E-04 (-0.2996519E-07)
number of electron 674.0000011 magnetization -0.0016873
augmentation part 200.2315503 magnetization -0.0012263
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.006267 electrons x Angstroem
Tr[quadrupol] -14314.386156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.408131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16085E-03 rms(broyden)= 0.15788E-03
rms(prec ) = 0.19183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
12.2876 5.1650 5.1650 2.9013 2.9013 1.9577 1.5253 1.5253 1.3329 0.8012
0.8012 0.9036 0.9036 0.8242 0.0344 0.6546 0.6546 0.6456 0.5299 0.5299
0.5582 0.5582 0.4905 0.4025 0.1691 0.1655 0.1659 0.1859 0.3738 0.2233
0.3289 0.3289 0.3082 0.3082 0.2414 0.2433 0.2472 0.2512 0.2727 0.2803
0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24420601
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.40619575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97793717
PAW double counting = 61586.88282952 -59965.27516731
entropy T*S EENTRO = 0.00023378
eigenvalues EBANDS = -2569.25004579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35657528 eV
energy without entropy = -417.35680907 energy(sigma->0) = -417.35665321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3187
total energy-change (2. order) :-0.7477672E-04 (-0.4309669E-07)
number of electron 674.0000011 magnetization -0.0004568
augmentation part 200.2315755 magnetization 0.0001720
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.006178 electrons x Angstroem
Tr[quadrupol] -14314.384262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.383922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15838E-03 rms(broyden)= 0.15536E-03
rms(prec ) = 0.16255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
12.2878 5.4536 5.4536 2.9990 2.9990 2.1007 1.6758 1.5992 1.3958 0.7840
0.7840 0.8915 0.8915 0.8135 0.6988 0.6988 0.0325 0.5333 0.5333 0.6551
0.6172 0.6172 0.4925 0.4026 0.1690 0.1655 0.1659 0.1816 0.3733 0.3450
0.2222 0.3301 0.3171 0.3079 0.2407 0.2418 0.2468 0.2511 0.2693 0.2802
0.2802 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26841492
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.38796323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97776438
PAW double counting = 61586.89251339 -59965.28495922
entropy T*S EENTRO = 0.00023238
eigenvalues EBANDS = -2569.29227975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35665006 eV
energy without entropy = -417.35688244 energy(sigma->0) = -417.35672752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.3592281E-04 (-0.2898972E-07)
number of electron 674.0000011 magnetization -0.0005156
augmentation part 200.2315744 magnetization -0.0002379
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.005811 electrons x Angstroem
Tr[quadrupol] -14314.393290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.153066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22904E-03 rms(broyden)= 0.22696E-03
rms(prec ) = 0.32637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
12.3543 5.5909 5.5909 3.1005 3.1005 2.1029 1.7126 1.4985 1.4985 0.7915
0.7915 0.8903 0.8903 0.7854 0.7854 0.8291 0.6326 0.6326 0.6460 0.0256
0.5946 0.5036 0.5036 0.4800 0.3971 0.3732 0.1689 0.1655 0.1657 0.1819
0.3303 0.3179 0.3147 0.2214 0.3040 0.2887 0.2848 0.2300 0.2728 0.2414
0.2520 0.2508 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49927067
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.39913758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97779867
PAW double counting = 61586.90726584 -59965.29971072
entropy T*S EENTRO = 0.00023412
eigenvalues EBANDS = -2569.51203405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35668598 eV
energy without entropy = -417.35692010 energy(sigma->0) = -417.35676402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2681
total energy-change (2. order) :-0.1875730E-04 (-0.1591406E-07)
number of electron 674.0000011 magnetization -0.0010600
augmentation part 200.2315677 magnetization -0.0008319
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.005837 electrons x Angstroem
Tr[quadrupol] -14314.397020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.066672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85743E-04 rms(broyden)= 0.80041E-04
rms(prec ) = 0.10091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
12.4018 6.0558 6.0558 3.2273 2.9321 2.1010 1.6817 1.5239 1.5239 1.1865
0.7871 0.7871 0.8932 0.8932 0.8132 0.8132 0.6346 0.6346 0.0283 0.6423
0.6124 0.5004 0.5004 0.4885 0.4774 0.1689 0.1655 0.1658 0.1821 0.3778
0.3685 0.3309 0.2214 0.2258 0.3181 0.3089 0.2417 0.2468 0.2510 0.2520
0.2937 0.2937 0.2735 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58566486
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.39860862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97778650
PAW double counting = 61586.90727413 -59965.29966745
entropy T*S EENTRO = 0.00023261
eigenvalues EBANDS = -2569.59901383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35670474 eV
energy without entropy = -417.35693735 energy(sigma->0) = -417.35678228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2927
total energy-change (2. order) :-0.1682693E-04 (-0.2316278E-07)
number of electron 674.0000011 magnetization -0.0002867
augmentation part 200.2315599 magnetization 0.0000176
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.006045 electrons x Angstroem
Tr[quadrupol] -14314.397360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.051014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24083E-03 rms(broyden)= 0.23885E-03
rms(prec ) = 0.34440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
11.2906 6.3683 5.5068 2.7891 2.1328 1.7562 1.7049 1.5110 1.2844 1.1849
0.9325 0.8933 0.7908 0.7908 0.6248 0.6248 0.0210 0.6226 0.5896 0.4836
0.4836 0.4857 0.3803 0.3501 0.3120 0.3120 0.1699 0.1654 0.1657 0.1824
0.1916 0.3238 0.3137 0.2875 0.2875 0.2748 0.2388 0.2470 0.2535 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60132248
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.39975950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97778668
PAW double counting = 61586.90293977 -59965.29526013
entropy T*S EENTRO = 0.00023115
eigenvalues EBANDS = -2569.61360909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35672157 eV
energy without entropy = -417.35695272 energy(sigma->0) = -417.35679862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2309
total energy-change (2. order) :-0.5279806E-05 (-0.7538563E-08)
number of electron 674.0000011 magnetization -0.0002867
augmentation part 200.2315599 magnetization 0.0000176
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.006138 electrons x Angstroem
Tr[quadrupol] -14314.397194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.051799 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60053734
Ewald energy TEWEN = 354611.51899376
-Hartree energ DENC = -404491.40719535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97783586
PAW double counting = 61586.91024812 -59965.30251633
entropy T*S EENTRO = 0.00023060
eigenvalues EBANDS = -2569.60549414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35672685 eV
energy without entropy = -417.35695744 energy(sigma->0) = -417.35680371
--------------------------------------------------------------------------------------------------------
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 -73.9081 2 -73.8972 3 -73.9054 4 -73.9188 5 -73.9053
6 -73.9079 7 -73.9064 8 -73.9018 9 -73.9270 10 -73.8987
11 -73.9100 12 -73.8992 13 -73.9175 14 -73.9169 15 -73.9132
16 -73.9013 17 -74.4258 18 -74.4374 19 -74.4119 20 -74.4203
21 -74.4236 22 -74.4271 23 -74.4173 24 -74.4338 25 -74.4204
26 -74.4222 27 -74.4319 28 -74.4265 29 -74.4365 30 -74.4355
31 -74.4351 32 -74.4261 33 -74.4345 34 -74.4221 35 -74.4433
36 -74.4265 37 -74.4245 38 -74.4112 39 -74.4233 40 -74.4304
41 -74.4136 42 -74.4145 43 -74.4241 44 -74.4114 45 -74.4081
46 -74.4239 47 -74.4580 48 -74.4160 49 -73.8983 50 -73.9082
51 -73.9491 52 -73.9227 53 -74.0567 54 -73.8656 55 -73.9217
56 -73.9181 57 -73.9239 58 -73.9026 59 -73.9141 60 -73.8896
61 -73.9166 62 -73.9430 63 -73.8728 64 -73.9131 65 -40.5580
66 -40.2659 67 -39.4107 68 -40.4433 69 -76.7354 70 -76.6133
71 -76.9118 72 -75.9052 73 -94.9937
E-fermi : -0.2593 XC(G=0): -5.1221 alpha+bet : -5.3839
Fermi energy: -0.2593268668
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4562 1.00000
2 -21.1403 1.00000
3 -20.9423 1.00000
4 -20.6544 1.00000
5 -12.6224 1.00000
6 -9.8596 1.00000
7 -9.7905 1.00000
8 -8.8852 1.00000
9 -8.4966 1.00000
10 -8.0235 1.00000
11 -8.0162 1.00000
12 -8.0149 1.00000
13 -8.0134 1.00000
14 -8.0123 1.00000
15 -8.0060 1.00000
16 -7.5081 1.00000
17 -7.3499 1.00000
18 -7.3154 1.00000
19 -7.0935 1.00000
20 -7.0869 1.00000
21 -7.0807 1.00000
22 -7.0340 1.00000
23 -6.9454 1.00000
24 -6.9436 1.00000
25 -6.9401 1.00000
26 -6.9291 1.00000
27 -6.9249 1.00000
28 -6.9200 1.00000
29 -6.9190 1.00000
30 -6.9175 1.00000
31 -6.9133 1.00000
32 -6.4849 1.00000
33 -6.4811 1.00000
34 -6.4796 1.00000
35 -6.3032 1.00000
36 -6.1851 1.00000
37 -6.1838 1.00000
38 -6.1778 1.00000
39 -6.1754 1.00000
40 -6.1734 1.00000
41 -6.1728 1.00000
42 -6.1708 1.00000
43 -6.1704 1.00000
44 -6.1681 1.00000
45 -6.1658 1.00000
46 -6.1645 1.00000
47 -6.1597 1.00000
48 -6.1569 1.00000
49 -6.1542 1.00000
50 -6.0940 1.00000
51 -6.0752 1.00000
52 -6.0717 1.00000
53 -6.0271 1.00000
54 -6.0171 1.00000
55 -6.0136 1.00000
56 -6.0067 1.00000
57 -6.0041 1.00000
58 -6.0010 1.00000
59 -5.9617 1.00000
60 -5.8494 1.00000
61 -5.8228 1.00000
62 -5.8169 1.00000
63 -5.8146 1.00000
64 -5.8020 1.00000
65 -5.7756 1.00000
66 -5.6982 1.00000
67 -5.6926 1.00000
68 -5.6915 1.00000
69 -5.6881 1.00000
70 -5.6819 1.00000
71 -5.6793 1.00000
72 -5.6213 1.00000
73 -5.3493 1.00000
74 -5.3423 1.00000
75 -5.3396 1.00000
76 -5.3378 1.00000
77 -5.3350 1.00000
78 -5.3261 1.00000
79 -5.2551 1.00000
80 -5.2417 1.00000
81 -5.2285 1.00000
82 -5.1892 1.00000
83 -5.1837 1.00000
84 -5.1761 1.00000
85 -5.1754 1.00000
86 -5.1702 1.00000
87 -5.1673 1.00000
88 -5.1418 1.00000
89 -5.1367 1.00000
90 -5.1356 1.00000
91 -5.1316 1.00000
92 -5.1297 1.00000
93 -5.1252 1.00000
94 -4.8722 1.00000
95 -4.7440 1.00000
96 -4.7390 1.00000
97 -4.7248 1.00000
98 -4.7208 1.00000
99 -4.7167 1.00000
100 -4.7133 1.00000
101 -4.6801 1.00000
102 -4.6764 1.00000
103 -4.6753 1.00000
104 -4.6705 1.00000
105 -4.6657 1.00000
106 -4.6650 1.00000
107 -4.6645 1.00000
108 -4.6609 1.00000
109 -4.6572 1.00000
110 -4.6567 1.00000
111 -4.6516 1.00000
112 -4.6304 1.00000
113 -4.5430 1.00000
114 -4.5397 1.00000
115 -4.5352 1.00000
116 -4.5324 1.00000
117 -4.5284 1.00000
118 -4.5233 1.00000
119 -4.2828 1.00000
120 -4.2550 1.00000
121 -4.2526 1.00000
122 -4.2455 1.00000
123 -4.2429 1.00000
124 -4.2351 1.00000
125 -4.2281 1.00000
126 -4.2269 1.00000
127 -4.2194 1.00000
128 -4.1694 1.00000
129 -4.1636 1.00000
130 -4.1457 1.00000
131 -4.1195 1.00000
132 -4.1053 1.00000
133 -4.0992 1.00000
134 -4.0849 1.00000
135 -4.0820 1.00000
136 -4.0792 1.00000
137 -4.0762 1.00000
138 -3.9729 1.00000
139 -3.9505 1.00000
140 -3.9464 1.00000
141 -3.9440 1.00000
142 -3.9385 1.00000
143 -3.9324 1.00000
144 -3.9244 1.00000
145 -3.9206 1.00000
146 -3.9159 1.00000
147 -3.8703 1.00000
148 -3.8097 1.00000
149 -3.8066 1.00000
150 -3.7223 1.00000
151 -3.7133 1.00000
152 -3.7101 1.00000
153 -3.7040 1.00000
154 -3.6981 1.00000
155 -3.6920 1.00000
156 -3.6268 1.00000
157 -3.6147 1.00000
158 -3.6041 1.00000
159 -3.5805 1.00000
160 -3.4732 1.00000
161 -3.4597 1.00000
162 -3.4531 1.00000
163 -3.4510 1.00000
164 -3.4468 1.00000
165 -3.4428 1.00000
166 -3.4146 1.00000
167 -3.3561 1.00000
168 -3.3497 1.00000
169 -3.3490 1.00000
170 -3.3393 1.00000
171 -3.3342 1.00000
172 -3.3302 1.00000
173 -3.3254 1.00000
174 -3.3062 1.00000
175 -3.2941 1.00000
176 -3.2855 1.00000
177 -3.2741 1.00000
178 -3.2642 1.00000
179 -3.2623 1.00000
180 -3.2597 1.00000
181 -3.2564 1.00000
182 -3.2542 1.00000
183 -3.2507 1.00000
184 -3.2488 1.00000
185 -3.2428 1.00000
186 -3.2410 1.00000
187 -3.2400 1.00000
188 -3.2356 1.00000
189 -3.2320 1.00000
190 -3.2291 1.00000
191 -3.2254 1.00000
192 -3.2218 1.00000
193 -3.2191 1.00000
194 -3.2139 1.00000
195 -3.1306 1.00000
196 -3.1225 1.00000
197 -3.1174 1.00000
198 -3.1103 1.00000
199 -3.1076 1.00000
200 -3.0904 1.00000
201 -3.0676 1.00000
202 -3.0670 1.00000
203 -3.0508 1.00000
204 -3.0437 1.00000
205 -3.0382 1.00000
206 -3.0218 1.00000
207 -2.9927 1.00000
208 -2.9696 1.00000
209 -2.9588 1.00000
210 -2.9504 1.00000
211 -2.9425 1.00000
212 -2.9345 1.00000
213 -2.9218 1.00000
214 -2.9203 1.00000
215 -2.8878 1.00000
216 -2.8010 1.00000
217 -2.6137 1.00000
218 -2.5575 1.00000
219 -2.5523 1.00000
220 -2.5436 1.00000
221 -2.5413 1.00000
222 -2.5350 1.00000
223 -2.5312 1.00000
224 -2.4911 1.00000
225 -2.4895 1.00000
226 -2.4825 1.00000
227 -2.4804 1.00000
228 -2.4752 1.00000
229 -2.4683 1.00000
230 -2.4236 1.00000
231 -2.4171 1.00000
232 -2.4104 1.00000
233 -2.3778 1.00000
234 -2.3631 1.00000
235 -2.3505 1.00000
236 -2.2832 1.00000
237 -2.2790 1.00000
238 -2.2749 1.00000
239 -2.2683 1.00000
240 -2.2655 1.00000
241 -2.2639 1.00000
242 -2.2566 1.00000
243 -2.1949 1.00000
244 -2.1884 1.00000
245 -2.1854 1.00000
246 -2.1760 1.00000
247 -2.1411 1.00000
248 -2.0746 1.00000
249 -1.9117 1.00000
250 -1.8965 1.00000
251 -1.8939 1.00000
252 -1.8808 1.00000
253 -1.8790 1.00000
254 -1.8773 1.00000
255 -1.8509 1.00000
256 -1.8215 1.00000
257 -1.8195 1.00000
258 -1.8137 1.00000
259 -1.8029 1.00000
260 -1.8008 1.00000
261 -1.7983 1.00000
262 -1.7967 1.00000
263 -1.7785 1.00000
264 -1.7733 1.00000
265 -1.7685 1.00000
266 -1.7672 1.00000
267 -1.7656 1.00000
268 -1.7578 1.00000
269 -1.6054 1.00000
270 -1.5999 1.00000
271 -1.5959 1.00000
272 -1.5878 1.00000
273 -1.5804 1.00000
274 -1.5757 1.00000
275 -1.5447 1.00000
276 -1.5333 1.00000
277 -1.5301 1.00000
278 -1.5277 1.00000
279 -1.5184 1.00000
280 -1.4993 1.00000
281 -1.4866 1.00000
282 -1.4774 1.00000
283 -1.4724 1.00000
284 -1.4645 1.00000
285 -1.4594 1.00000
286 -1.4446 1.00000
287 -1.4299 1.00000
288 -1.3377 1.00000
289 -1.3254 1.00000
290 -1.3191 1.00000
291 -1.3135 1.00000
292 -1.3071 1.00000
293 -1.3007 1.00000
294 -1.2920 1.00000
295 -1.2070 1.00000
296 -1.2026 1.00000
297 -1.1966 1.00000
298 -1.0323 1.00000
299 -1.0067 1.00000
300 -0.9972 1.00000
301 -0.8089 1.00000
302 -0.7973 1.00000
303 -0.7951 1.00000
304 -0.7914 1.00000
305 -0.7867 1.00000
306 -0.7859 1.00000
307 -0.7289 1.00000
308 -0.7236 1.00000
309 -0.6616 1.00000
310 -0.6109 1.00000
311 -0.6017 1.00000
312 -0.5947 1.00000
313 -0.5890 1.00000
314 -0.5749 1.00000
315 -0.5328 1.00000
316 -0.4784 1.00000
317 -0.4674 1.00000
318 -0.4335 1.00000
319 -0.3935 1.00049
320 -0.3910 1.00063
321 -0.3876 1.00086
322 -0.2921 0.94360
323 -0.2687 0.65586
324 -0.2360 0.14857
325 -0.2316 0.10168
326 -0.2261 0.05306
327 -0.2237 0.03555
328 -0.2220 0.02512
329 -0.2189 0.00763
330 -0.2147 -0.00999
331 -0.2126 -0.01706
332 -0.2040 -0.03290
333 -0.2029 -0.03382
334 -0.1979 -0.03545
335 -0.1870 -0.02999
336 -0.1580 -0.00732
337 -0.1562 -0.00649
338 -0.1505 -0.00434
339 -0.0257 -0.00000
340 -0.0059 -0.00000
341 0.0077 -0.00000
342 0.0107 -0.00000
343 0.0206 -0.00000
344 0.0239 -0.00000
345 0.0248 -0.00000
346 0.0295 -0.00000
347 0.0361 -0.00000
348 0.0406 -0.00000
349 0.0453 -0.00000
350 0.0463 -0.00000
351 0.0541 -0.00000
352 0.0585 -0.00000
353 0.1531 -0.00000
354 0.3236 -0.00000
355 0.3283 -0.00000
356 0.3322 -0.00000
357 0.3544 -0.00000
358 0.3546 -0.00000
359 0.3575 -0.00000
360 0.4269 -0.00000
361 0.6808 -0.00000
362 0.7021 -0.00000
363 0.7378 -0.00000
364 1.8071 0.00000
365 1.8097 0.00000
366 1.8123 0.00000
367 1.8127 0.00000
368 1.8137 0.00000
369 1.8150 0.00000
370 2.0319 0.00000
371 2.0625 0.00000
372 2.1089 0.00000
373 2.1217 0.00000
374 2.1271 0.00000
375 2.1381 0.00000
376 2.1491 0.00000
377 2.1763 0.00000
378 2.2524 0.00000
379 2.3291 0.00000
380 2.3391 0.00000
381 2.3463 0.00000
382 2.3493 0.00000
383 2.3565 0.00000
384 2.4152 0.00000
385 2.4731 0.00000
386 2.4815 0.00000
387 2.5028 0.00000
388 2.8134 0.00000
389 2.8196 0.00000
390 2.8335 0.00000
391 3.3000 0.00000
392 3.4269 0.00000
393 3.4441 0.00000
394 3.4621 0.00000
395 3.4909 0.00000
396 3.5275 0.00000
397 3.7187 0.00000
398 4.2831 0.00000
399 4.4109 0.00000
400 4.4382 0.00000
401 4.4497 0.00000
402 4.4838 0.00000
403 4.5298 0.00000
404 4.8384 0.00000
405 4.9928 0.00000
406 5.2146 0.00000
407 5.2552 0.00000
408 5.2883 0.00000
409 5.3179 0.00000
410 5.3448 0.00000
411 5.3599 0.00000
412 5.3988 0.00000
413 5.5639 0.00000
414 5.6844 0.00000
415 5.7444 0.00000
416 5.7821 0.00000
417 5.8252 0.00000
418 5.8643 0.00000
419 5.8848 0.00000
420 5.9017 0.00000
421 6.0183 0.00000
422 6.1570 0.00000
423 6.2413 0.00000
424 6.3315 0.00000
425 6.3678 0.00000
426 6.3851 0.00000
427 6.3989 0.00000
428 6.4259 0.00000
429 6.4868 0.00000
430 6.5649 0.00000
431 6.7282 0.00000
432 6.7673 0.00000
433 6.8293 0.00000
434 6.8467 0.00000
435 6.8820 0.00000
436 6.9963 0.00000
437 7.0313 0.00000
438 7.0742 0.00000
439 7.1186 0.00000
440 7.1414 0.00000
441 7.2249 0.00000
442 7.2835 0.00000
443 7.3264 0.00000
444 7.3561 0.00000
445 7.3902 0.00000
446 7.4221 0.00000
447 7.4549 0.00000
448 7.4893 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4561 1.00000
2 -21.1404 1.00000
3 -20.9421 1.00000
4 -20.6544 1.00000
5 -12.6223 1.00000
6 -9.7970 1.00000
7 -9.6094 1.00000
8 -8.9325 1.00000
9 -8.8839 1.00000
10 -8.3221 1.00000
11 -8.3183 1.00000
12 -8.2574 1.00000
13 -7.6321 1.00000
14 -7.4629 1.00000
15 -7.4301 1.00000
16 -7.4248 1.00000
17 -7.3021 1.00000
18 -7.1378 1.00000
19 -7.1054 1.00000
20 -7.0951 1.00000
21 -7.0835 1.00000
22 -7.0795 1.00000
23 -7.0040 1.00000
24 -6.9159 1.00000
25 -6.9114 1.00000
26 -6.8589 1.00000
27 -6.7586 1.00000
28 -6.7561 1.00000
29 -6.7211 1.00000
30 -6.6910 1.00000
31 -6.6885 1.00000
32 -6.5916 1.00000
33 -6.5852 1.00000
34 -6.5611 1.00000
35 -6.4813 1.00000
36 -6.4758 1.00000
37 -6.4677 1.00000
38 -6.3715 1.00000
39 -6.3586 1.00000
40 -6.3555 1.00000
41 -6.3325 1.00000
42 -6.3266 1.00000
43 -6.2546 1.00000
44 -6.2199 1.00000
45 -6.2102 1.00000
46 -6.1839 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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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) -37.74024
E6 (eV) : -19.9580
E8 (eV) : -17.7823
% 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 390053.39615389671.99552************ -275.93261 -227.83999 -7.45690
Hartree400334.65865400014.91025************ -197.91615 -186.76365 20.17991
E(xc) -2991.43262 -2991.51739 -3009.50689 -0.30312 -0.21119 -0.10356
Local ************************808826.78475 458.17802 417.12970 -16.65788
n-local 306.50274 300.14222 239.99829 0.88610 2.54958 1.84582
augment 3337.00691 3339.13595 3449.06151 0.41410 -1.61138 -0.71914
Kinetic 9878.70787 9870.83447 10136.74527 14.98950 -0.80644 3.18967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71764 -39.64641 -26.82556 0.02329 0.01817 -0.01331
-------------------------------------------------------------------------------------
Total -67.67206 -66.49116 -2.27386 0.33913 2.46480 0.26461
in kB -35.05799 -34.44622 -1.17799 0.17569 1.27691 0.13708
external pressure = -23.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.789E-01 -.653E+00 0.288E+04 -.905E-01 0.663E+00 -.288E+04 0.122E-01 -.562E-02 -.107E+01 -.173E-03 0.187E-03 -.511E-02
-.234E+00 -.150E+01 0.107E+04 0.221E+00 0.153E+01 -.107E+04 0.186E-01 -.333E-01 -.357E+00 -.186E-03 -.459E-03 -.182E-01
-.275E+01 0.922E+00 0.107E+04 0.273E+01 -.885E+00 -.107E+04 0.436E-01 -.518E-01 -.459E+00 0.264E-05 0.206E-03 -.186E-01
-.246E+01 -.190E+01 0.107E+04 0.245E+01 0.195E+01 -.107E+04 0.103E-01 -.630E-01 -.357E+00 -.106E-03 -.263E-03 -.184E-01
0.350E+01 0.917E+00 0.108E+04 -.350E+01 -.874E+00 -.108E+04 -.342E-02 -.597E-01 -.316E+00 -.148E-03 0.670E-04 -.184E-01
-.637E+00 0.103E+01 0.106E+04 0.620E+00 -.104E+01 -.106E+04 0.241E-01 0.161E-01 -.371E+00 -.367E-03 -.348E-03 -.182E-01
0.258E+01 0.295E+01 0.108E+04 -.257E+01 -.298E+01 -.108E+04 -.239E-01 0.305E-01 -.346E+00 -.279E-03 0.172E-03 -.183E-01
0.968E+00 -.215E+01 0.107E+04 -.939E+00 0.215E+01 -.107E+04 -.352E-01 0.238E-01 -.382E+00 -.178E-04 -.224E-03 -.184E-01
0.123E+01 0.174E+01 0.107E+04 -.118E+01 -.176E+01 -.107E+04 -.422E-01 0.288E-01 -.397E+00 0.686E-04 0.247E-03 -.185E-01
-.305E+01 0.773E+00 0.107E+04 0.302E+01 -.706E+00 -.107E+04 0.106E-01 -.696E-01 -.449E+00 0.186E-03 0.436E-03 -.186E-01
-.954E-01 -.548E+01 0.106E+04 0.110E+00 0.551E+01 -.106E+04 -.232E-01 -.326E-01 -.374E+00 0.215E-03 -.153E-03 -.185E-01
0.212E+01 0.124E+01 0.108E+04 -.210E+01 -.124E+01 -.108E+04 -.331E-01 -.183E-01 -.350E+00 -.412E-04 0.274E-03 -.184E-01
0.267E+01 -.504E+01 0.107E+04 -.265E+01 0.506E+01 -.106E+04 -.141E-01 -.207E-01 -.371E+00 0.754E-04 -.356E-03 -.184E-01
-.265E+01 0.374E+01 0.107E+04 0.267E+01 -.373E+01 -.107E+04 -.153E-01 -.878E-02 -.392E+00 0.309E-03 0.456E-03 -.185E-01
-.678E+00 0.898E+00 0.106E+04 0.660E+00 -.918E+00 -.106E+04 0.211E-01 0.806E-02 -.424E+00 0.617E-04 -.318E-03 -.182E-01
-.745E+00 0.463E+01 0.107E+04 0.701E+00 -.463E+01 -.107E+04 0.283E-01 0.430E-02 -.421E+00 -.994E-04 0.396E-03 -.183E-01
0.567E+00 -.226E+01 0.105E+04 -.545E+00 0.213E+01 -.105E+04 -.276E-01 0.119E+00 -.534E+00 0.321E-03 -.155E-03 -.185E-01
0.980E+01 0.166E+02 -.736E+03 -.974E+01 -.167E+02 0.735E+03 -.742E-01 0.844E-02 0.373E+00 -.174E-03 0.122E-03 -.189E-01
0.151E+02 -.456E+01 -.729E+03 -.152E+02 0.456E+01 0.729E+03 0.157E-01 0.483E-02 0.423E+00 -.189E-03 0.145E-04 -.191E-01
0.826E+01 0.887E+01 -.750E+03 -.837E+01 -.887E+01 0.749E+03 0.126E+00 0.235E-02 0.507E+00 -.101E-03 0.125E-03 -.189E-01
0.600E+00 -.309E+01 -.760E+03 -.634E+00 0.304E+01 0.759E+03 0.516E-01 0.399E-01 0.459E+00 -.139E-03 0.628E-04 -.189E-01
0.353E+01 0.136E+02 -.773E+03 -.350E+01 -.136E+02 0.773E+03 -.355E-01 -.175E-01 0.423E+00 -.136E-03 -.173E-03 -.185E-01
-.475E+01 -.623E+01 -.775E+03 0.474E+01 0.621E+01 0.775E+03 0.309E-02 0.960E-02 0.451E+00 -.170E-03 -.331E-03 -.187E-01
0.229E+01 0.460E+01 -.775E+03 -.229E+01 -.460E+01 0.775E+03 -.310E-02 0.239E-02 0.429E+00 -.153E-03 -.185E-03 -.187E-01
0.651E+01 -.501E+01 -.770E+03 -.649E+01 0.509E+01 0.769E+03 -.220E-01 -.907E-01 0.409E+00 -.131E-03 -.330E-03 -.187E-01
-.159E+02 -.693E+01 -.751E+03 0.159E+02 0.688E+01 0.751E+03 -.333E-01 0.450E-01 0.411E+00 0.161E-03 0.222E-03 -.189E-01
-.675E+01 0.141E+02 -.746E+03 0.687E+01 -.141E+02 0.746E+03 -.153E+00 -.588E-02 0.491E+00 0.138E-03 0.281E-03 -.187E-01
-.984E+00 -.728E+01 -.726E+03 0.911E+00 0.727E+01 0.726E+03 0.661E-01 0.240E-01 0.297E+00 0.169E-03 0.146E-03 -.191E-01
-.115E+02 0.593E+01 -.773E+03 0.114E+02 -.597E+01 0.773E+03 0.667E-01 0.260E-01 0.375E+00 0.135E-03 0.309E-03 -.187E-01
-.620E+01 -.163E+02 -.758E+03 0.621E+01 0.164E+02 0.758E+03 -.995E-02 -.745E-01 0.437E+00 0.219E-03 -.127E-03 -.189E-01
-.196E+01 -.264E+01 -.781E+03 0.192E+01 0.264E+01 0.781E+03 0.243E-01 0.108E-01 0.434E+00 0.181E-03 -.979E-05 -.187E-01
0.503E+01 -.195E+02 -.785E+03 -.502E+01 0.192E+02 0.785E+03 -.883E-02 0.202E+00 0.494E-01 0.757E-04 -.104E-03 -.187E-01
-.343E+01 0.718E+01 -.779E+03 0.346E+01 -.716E+01 0.779E+03 -.363E-01 -.442E-01 0.428E+00 0.105E-03 -.344E-04 -.185E-01
0.170E+02 0.580E+02 -.244E+04 -.167E+02 -.585E+02 0.244E+04 -.367E+00 0.452E+00 0.673E+00 0.882E-04 0.688E-04 -.574E-02
0.291E+02 0.551E+02 -.260E+04 -.290E+02 -.553E+02 0.260E+04 -.366E-01 0.158E+00 0.962E+00 -.144E-03 -.127E-03 -.547E-02
0.678E+02 0.526E+02 -.249E+04 -.683E+02 -.535E+02 0.249E+04 0.507E+00 0.920E+00 0.196E+01 -.239E-03 -.515E-05 -.607E-02
-.694E+01 0.694E+02 -.258E+04 0.697E+01 -.694E+02 0.258E+04 -.603E-01 -.205E-01 0.755E+00 0.130E-03 -.442E-04 -.533E-02
0.266E+02 -.811E+02 -.244E+04 -.261E+02 0.820E+02 0.244E+04 -.569E+00 -.872E+00 0.265E+01 0.614E-05 0.122E-03 -.543E-02
0.146E+02 -.228E+02 -.262E+04 -.147E+02 0.230E+02 0.262E+04 0.973E-01 -.179E+00 0.903E+00 -.717E-05 -.290E-04 -.538E-02
0.503E+02 -.211E+02 -.256E+04 -.508E+02 0.213E+02 0.256E+04 0.517E+00 -.247E+00 0.131E+01 -.228E-03 -.496E-04 -.596E-02
0.749E+01 0.786E+01 -.263E+04 -.753E+01 -.780E+01 0.263E+04 0.435E-01 -.731E-01 0.969E+00 -.119E-03 -.243E-03 -.555E-02
0.831E+01 0.102E+02 -.263E+04 -.837E+01 -.104E+02 0.263E+04 0.709E-01 0.159E+00 0.959E+00 -.765E-04 -.148E-05 -.554E-02
-.114E+02 0.120E+02 -.261E+04 0.112E+02 -.120E+02 0.261E+04 0.175E+00 -.254E-02 0.954E+00 -.981E-04 0.980E-04 -.557E-02
-.311E+02 0.186E+02 -.262E+04 0.311E+02 -.186E+02 0.262E+04 0.151E-01 0.643E-03 0.921E+00 0.900E-04 0.118E-03 -.537E-02
-.797E+02 0.238E+02 -.253E+04 0.797E+02 -.239E+02 0.253E+04 -.502E-02 0.922E-01 0.372E+00 0.257E-03 0.181E-03 -.539E-02
-.167E+02 -.308E+02 -.262E+04 0.167E+02 0.308E+02 0.262E+04 -.484E-01 -.115E-01 0.100E+01 -.302E-04 -.221E-03 -.562E-02
-.415E+02 -.759E+02 -.246E+04 0.418E+02 0.758E+02 0.246E+04 -.310E+00 0.435E-01 0.541E+00 0.266E-03 0.171E-03 -.586E-02
-.496E+01 -.570E+02 -.261E+04 0.507E+01 0.572E+02 0.261E+04 -.113E+00 -.260E+00 0.101E+01 0.154E-03 -.294E-04 -.543E-02
-.456E+02 -.291E+02 -.260E+04 0.456E+02 0.291E+02 0.260E+04 0.381E-01 -.239E-01 0.979E+00 -.478E-04 -.256E-04 -.565E-02
-.748E+01 0.264E+02 -.214E+03 0.667E+01 -.266E+02 0.206E+03 0.106E+01 -.508E+00 0.782E+01 0.335E-05 0.290E-05 0.577E-03
-.206E+02 0.331E+01 -.227E+03 0.213E+02 -.554E+01 0.219E+03 -.729E+00 0.170E+01 0.718E+01 0.145E-04 0.163E-05 0.528E-03
-.102E+02 0.435E+02 -.319E+03 0.143E+02 -.477E+02 0.322E+03 -.434E+01 0.452E+01 -.370E+01 0.560E-04 -.508E-04 0.609E-03
0.249E+02 -.865E+02 -.347E+03 -.256E+02 0.944E+02 0.352E+03 0.514E+00 -.733E+01 -.458E+01 0.783E-06 0.616E-04 0.603E-03
-.111E+03 -.244E+03 -.170E+04 0.114E+03 0.281E+03 0.170E+04 -.282E+01 -.358E+02 -.774E+01 0.718E-04 0.463E-04 0.340E-02
0.156E+03 -.218E+02 -.181E+04 -.178E+03 0.715E+01 0.178E+04 0.220E+02 0.143E+02 0.317E+02 -.966E-04 -.129E-03 0.345E-02
-.185E+03 0.249E+03 -.170E+04 0.208E+03 -.278E+03 0.173E+04 -.237E+02 0.294E+02 -.245E+02 0.150E-04 -.305E-04 0.337E-02
0.268E+03 0.797E+02 -.170E+04 -.314E+03 -.874E+02 0.171E+04 0.462E+02 0.715E+01 -.596E+01 0.100E-04 -.795E-04 0.348E-02
-.135E+03 -.489E+02 -.181E+04 0.137E+03 0.546E+02 0.183E+04 -.123E+01 -.515E+01 -.183E+02 0.287E-04 -.194E-04 0.338E-02
-----------------------------------------------------------------------------------------------
-.368E+02 -.822E+01 0.184E+02 0.568E-13 0.711E-13 -.887E-11 0.368E+02 0.822E+01 -.177E+02 0.971E-04 -.246E-03 -.748E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99570 6.36407 0.02632 0.003872 0.003821 -0.008672
9.61256 8.76610 0.02007 0.006539 -0.002067 0.006100
8.22742 6.36608 0.03243 0.002508 -0.001956 -0.008189
6.83978 8.76471 0.03842 0.004536 0.001446 -0.000615
12.37984 3.96332 0.02737 0.004282 0.000136 -0.012115
10.99883 1.56054 0.03505 -0.005693 0.003090 -0.010746
9.61261 3.96449 0.03179 0.002145 -0.002897 -0.006425
2.68222 1.56168 0.01916 -0.000335 0.001561 0.000444
15.15624 8.76530 0.04333 -0.001440 -0.000566 -0.006049
13.76695 6.36694 0.02495 0.004375 -0.000249 -0.006918
12.38165 8.76546 0.02806 -0.000030 0.001458 -0.000236
5.45568 6.36544 0.03121 -0.002567 0.001450 -0.017781
8.22601 1.56254 0.03174 0.003466 -0.001411 -0.005218
6.84311 3.96284 0.03339 -0.001410 0.002428 -0.018083
5.45429 1.56122 0.02784 0.007103 0.002446 -0.008598
4.06833 3.96272 0.02264 0.000369 0.004124 -0.022411
12.38106 7.16049 2.32083 0.005068 -0.008023 -0.003990
10.99289 4.75671 2.32825 0.023895 -0.014682 -0.019417
9.61168 7.16292 2.32274 0.000344 -0.008292 -0.012924
13.76528 4.75913 2.30806 -0.001153 -0.016455 -0.014637
10.99652 9.55857 2.32616 0.006278 0.005956 -0.003469
4.06729 2.35516 2.31384 -0.011411 0.004389 -0.022102
8.22890 9.55835 2.32259 -0.006194 0.017001 -0.022271
12.38012 2.34992 2.32070 0.009743 0.008332 0.006927
8.22688 4.75940 2.32857 -0.010817 -0.002884 -0.022189
6.83777 7.15715 2.33375 -0.007612 -0.000976 -0.024888
5.45416 4.75693 2.31614 -0.014742 -0.014231 -0.020116
15.15643 7.15745 2.32994 -0.000687 -0.005783 -0.009416
9.61366 2.35268 2.32823 0.002392 -0.005759 -0.003840
13.76737 9.55887 2.33104 0.003167 -0.011456 -0.000109
6.84252 2.35574 2.32614 -0.016894 0.001803 -0.009445
16.54174 9.54679 2.34650 -0.005544 -0.008281 -0.002363
5.45578 3.14204 4.56673 -0.006195 -0.002168 0.025767
4.05932 5.54448 4.55454 0.009216 0.002673 0.058897
2.66232 3.14253 4.55773 0.017532 0.004638 0.027388
12.37278 5.54638 4.57025 0.016403 -0.006545 0.011032
6.84330 0.75330 4.58768 0.000087 -0.006013 0.021127
10.99610 7.95201 4.58315 -0.009327 -0.010941 0.023950
4.06503 0.75269 4.58173 -0.000566 -0.004099 0.007231
13.76714 7.95954 4.58139 0.000530 -0.016909 0.023265
9.61326 5.54668 4.58322 -0.023986 -0.001689 0.010203
8.23958 3.14609 4.58501 -0.028694 0.005856 0.010504
6.83533 5.54354 4.57351 -0.006210 0.020408 0.070416
10.98970 3.14368 4.59179 0.010570 -0.008311 0.016496
8.22453 7.96070 4.57813 -0.000583 -0.031666 0.034693
1.28977 0.74335 4.58924 -0.016360 0.012955 0.011716
5.45280 7.93449 4.61895 0.000220 -0.040740 0.053264
9.61369 0.74643 4.59577 -0.008285 -0.018795 0.022075
6.84794 3.91407 6.86113 0.001996 0.016975 0.021025
5.44891 1.53092 6.88693 0.006998 0.019753 -0.044885
4.03500 3.90680 6.81094 0.030443 -0.007797 0.011930
8.22686 1.53749 6.90230 -0.025337 -0.001942 -0.026185
5.44786 6.31835 6.88378 -0.034367 -0.022038 0.078573
15.14310 8.74668 6.90331 0.003721 -0.016435 -0.037096
13.73902 6.34826 6.83751 0.014764 -0.025067 0.006570
12.37494 8.74817 6.88973 0.005873 -0.010897 -0.023828
2.66754 1.52998 6.88314 0.009374 0.018739 -0.027914
12.36501 3.94045 6.88340 0.003665 -0.010422 -0.044794
10.99037 1.54094 6.89962 -0.012436 -0.005301 -0.020159
9.60949 3.93923 6.91847 -0.026185 0.001119 -0.046678
9.60941 8.74510 6.88795 -0.024779 -0.021786 -0.035642
8.23480 6.35185 6.84854 -0.040223 -0.055781 0.026516
6.83953 8.74926 6.90193 -0.001323 -0.040459 -0.044713
10.98852 6.34537 6.89016 0.001805 -0.014305 -0.051027
8.43270 3.37579 9.52887 0.251015 -0.712108 -0.532960
8.10911 5.35237 8.92668 -0.007992 -0.535366 -0.611599
5.48455 4.87231 9.62632 -0.236372 0.321372 -0.030949
4.82572 6.28302 9.62698 -0.109097 0.541623 0.420288
8.02036 5.62085 9.87345 0.157003 0.820162 1.262302
4.86815 5.47457 9.10506 0.277163 -0.442545 -0.127072
8.58436 3.28783 10.49770 -0.548142 0.330787 0.025670
6.30198 4.36059 11.10179 0.129511 -0.476282 -0.233564
7.75783 4.58044 11.09596 0.215015 0.475879 -0.032072
-----------------------------------------------------------------------------------
total drift: -0.000464 -0.000261 -0.007252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0969711982 eV
energy without entropy= -455.0972017954 energy(sigma->0) = -455.09704806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.203 7.792
7 0.376 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
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 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.199 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.275 7.197 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.198 7.836
33 0.366 0.274 7.198 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 0.272 7.198 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
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 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.792
51 0.372 0.214 7.213 7.799
52 0.376 0.216 7.201 7.793
53 0.355 0.221 7.191 7.767
54 0.374 0.211 7.208 7.793
55 0.375 0.214 7.210 7.798
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.376 0.215 7.201 7.791
60 0.376 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.160 0.643 0.355 2.158
66 1.144 0.680 0.343 2.166
67 1.122 0.658 0.331 2.111
68 1.192 0.644 0.363 2.199
69 0.149 0.639 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.151 0.630 0.000 0.782
72 0.153 0.628 0.000 0.781
73 0.521 0.669 0.100 1.289
--------------------------------------------------
tot 29.42 21.44 462.33 513.19
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): 5889.293
User time (sec): 4656.020
System time (sec): 1233.273
Elapsed time (sec): 5899.692
Maximum memory used (kb): 216532.
Average memory used (kb): N/A
Minor page faults: 290760
Major page faults: 0
Voluntary context switches: 3266