./iterations/neb0_image04_iter52_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.22 08:01:59
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 0.160 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 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 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 2.80
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 40 2.77 19 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- 39 2.76 45 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 2.79 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 19 2.77 42 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 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 2.80
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 0.077 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 2.77 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 2.83
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 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 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 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 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- 47 2.78 49 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 58 2.77 40 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 2.83
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 2.80
39 2.81
62 0.412 0.662 0.236- 66 2.30 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 0.351 0.328- 71 1.00 66 2.09
66 0.453 0.557 0.307- 69 1.01 65 2.09 62 2.30
67 0.241 0.508 0.331- 70 1.00 68 1.56
68 0.108 0.655 0.331- 70 0.96 67 1.56
69 0.430 0.586 0.340- 66 1.01
70 0.154 0.570 0.313- 68 0.96 67 1.00
71 0.603 0.343 0.362- 65 1.00
72 0.342 0.454 0.382-
73 0.461 0.477 0.382-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660358290 0.662810300 0.000915740
0.410522220 0.912973700 0.000706990
0.410566130 0.663009600 0.001123220
0.160495780 0.912833740 0.001325400
0.910230800 0.412768420 0.000952140
0.910773770 0.162528520 0.001209240
0.660565780 0.412887780 0.001099870
0.160588510 0.162646300 0.000675340
0.910577130 0.912892390 0.001491040
0.910172140 0.663098100 0.000870860
0.660312900 0.912911250 0.000977090
0.160592830 0.662944160 0.001077820
0.660580200 0.162728150 0.001098880
0.410842640 0.412721590 0.001155060
0.410648910 0.162595030 0.000969030
0.160581000 0.412708040 0.000791980
0.743844790 0.745752780 0.079888920
0.743826870 0.495403220 0.080136430
0.493922030 0.746002430 0.079952510
0.993752090 0.495647980 0.079457200
0.494075610 0.995528990 0.080070050
0.244190150 0.245299000 0.079652360
0.244436150 0.995518060 0.079939490
0.994263650 0.244770910 0.079891340
0.494165750 0.495688350 0.080149180
0.244017010 0.745416940 0.080321810
0.244210420 0.495426200 0.079730390
0.994323010 0.745442660 0.080196530
0.744584120 0.245040090 0.080137720
0.743986060 0.995547700 0.080235050
0.494459250 0.245358520 0.080070350
0.994835550 0.994306160 0.080759950
0.328449680 0.327268670 0.157214850
0.077400740 0.577478900 0.156807120
0.076502770 0.327317130 0.156907630
0.827160330 0.577657220 0.157321460
0.577997380 0.078455540 0.157915540
0.577695470 0.828190880 0.157763140
0.327449670 0.078386560 0.157709990
0.827252170 0.828971640 0.157700830
0.578194900 0.577695070 0.157765710
0.579289680 0.327684010 0.157822770
0.327821430 0.577403940 0.157456740
0.827526870 0.327427130 0.158052830
0.327280670 0.829066270 0.157596070
0.077588920 0.077453890 0.157962120
0.078630290 0.826368280 0.158991650
0.828229800 0.077744400 0.158185850
0.413813760 0.407693530 0.236181760
0.411744650 0.159469930 0.237041700
0.160513040 0.406904050 0.234471180
0.661930050 0.160140690 0.237568000
0.162297310 0.658096990 0.236952150
0.910359090 0.910983130 0.237593130
0.908626440 0.661172280 0.235368360
0.660610610 0.911121930 0.237138480
0.160928700 0.159374550 0.236917040
0.910088180 0.410397840 0.236924640
0.911035030 0.160493910 0.237473370
0.661594080 0.410272390 0.238111280
0.411317290 0.910781960 0.237075280
0.411965090 0.661510510 0.235759360
0.161297300 0.911217890 0.237543060
0.660694350 0.660856130 0.237149120
0.585453900 0.351020830 0.327551540
0.452965250 0.557214390 0.307019190
0.240860280 0.507591150 0.331206590
0.108255870 0.654511410 0.331254560
0.430490510 0.585825330 0.340198110
0.154213710 0.569964470 0.313404120
0.602508860 0.342730170 0.361610100
0.342208430 0.453877970 0.382047550
0.460620110 0.477319440 0.382018420
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)
0.66035829 0.66281030 0.00091574
0.41052222 0.91297370 0.00070699
0.41056613 0.66300960 0.00112322
0.16049578 0.91283374 0.00132540
0.91023080 0.41276842 0.00095214
0.91077377 0.16252852 0.00120924
0.66056578 0.41288778 0.00109987
0.16058851 0.16264630 0.00067534
0.91057713 0.91289239 0.00149104
0.91017214 0.66309810 0.00087086
0.66031290 0.91291125 0.00097709
0.16059283 0.66294416 0.00107782
0.66058020 0.16272815 0.00109888
0.41084264 0.41272159 0.00115506
0.41064891 0.16259503 0.00096903
0.16058100 0.41270804 0.00079198
0.74384479 0.74575278 0.07988892
0.74382687 0.49540322 0.08013643
0.49392203 0.74600243 0.07995251
0.99375209 0.49564798 0.07945720
0.49407561 0.99552899 0.08007005
0.24419015 0.24529900 0.07965236
0.24443615 0.99551806 0.07993949
0.99426365 0.24477091 0.07989134
0.49416575 0.49568835 0.08014918
0.24401701 0.74541694 0.08032181
0.24421042 0.49542620 0.07973039
0.99432301 0.74544266 0.08019653
0.74458412 0.24504009 0.08013772
0.74398606 0.99554770 0.08023505
0.49445925 0.24535852 0.08007035
0.99483555 0.99430616 0.08075995
0.32844968 0.32726867 0.15721485
0.07740074 0.57747890 0.15680712
0.07650277 0.32731713 0.15690763
0.82716033 0.57765722 0.15732146
0.57799738 0.07845554 0.15791554
0.57769547 0.82819088 0.15776314
0.32744967 0.07838656 0.15770999
0.82725217 0.82897164 0.15770083
0.57819490 0.57769507 0.15776571
0.57928968 0.32768401 0.15782277
0.32782143 0.57740394 0.15745674
0.82752687 0.32742713 0.15805283
0.32728067 0.82906627 0.15759607
0.07758892 0.07745389 0.15796212
0.07863029 0.82636828 0.15899165
0.82822980 0.07774440 0.15818585
0.41381376 0.40769353 0.23618176
0.41174465 0.15946993 0.23704170
0.16051304 0.40690405 0.23447118
0.66193005 0.16014069 0.23756800
0.16229731 0.65809699 0.23695215
0.91035909 0.91098313 0.23759313
0.90862644 0.66117228 0.23536836
0.66061061 0.91112193 0.23713848
0.16092870 0.15937455 0.23691704
0.91008818 0.41039784 0.23692464
0.91103503 0.16049391 0.23747337
0.66159408 0.41027239 0.23811128
0.41131729 0.91078196 0.23707528
0.41196509 0.66151051 0.23575936
0.16129730 0.91121789 0.23754306
0.66069435 0.66085613 0.23714912
0.58545390 0.35102083 0.32755154
0.45296525 0.55721439 0.30701919
0.24086028 0.50759115 0.33120659
0.10825587 0.65451141 0.33125456
0.43049051 0.58582533 0.34019811
0.15421371 0.56996447 0.31340412
0.60250886 0.34273017 0.36161010
0.34220843 0.45387797 0.38204755
0.46062011 0.47731944 0.38201842
position of ions in cartesian coordinates (Angst):
10.99558054 6.36399708 0.02660446
9.61244137 8.76595002 0.02053977
8.22726497 6.36591067 0.03263225
6.83964769 8.76460619 0.03850607
12.37979736 3.96321092 0.02766196
10.99862511 1.56052347 0.03513134
9.61244823 3.96435696 0.03195388
2.68205001 1.56165434 0.01962026
15.15604878 8.76516932 0.04331831
13.76683680 6.36676040 0.02530058
12.38149915 8.76535041 0.02838682
5.45547354 6.36528234 0.03131327
8.22586097 1.56244022 0.03192512
6.84287180 3.96276128 0.03355728
5.45416013 1.56116206 0.02815266
4.06817123 3.96263118 0.02300893
12.38097432 7.16037231 2.32096586
10.99297564 4.75663195 2.32815662
9.61148991 7.16276933 2.32281330
13.76522805 4.75898202 2.30842335
10.99643038 9.55860763 2.32622813
4.06711395 2.35524723 2.31409322
8.22864238 9.55850268 2.32243504
12.38017544 2.35017675 2.32103617
8.22658868 4.75936963 2.32852704
6.83757262 7.15714773 2.33354236
5.45390604 4.75685259 2.31636018
15.15628184 7.15739468 2.32990267
9.61349596 2.35276129 2.32819410
13.76726595 9.55878727 2.33102177
6.84215206 2.35581871 2.32623684
16.54152642 9.54686658 2.34627138
5.45568550 3.14228198 4.56747068
4.05935896 5.54468456 4.55562514
2.66264426 3.14274727 4.55854520
12.37285612 5.54639670 4.57056796
6.84311270 0.75329371 4.58782742
10.99588503 7.95190471 4.58339983
4.06493322 0.75263139 4.58185569
13.76702299 7.95940120 4.58158957
9.61281143 5.54676012 4.58347449
8.23902560 3.14626988 4.58513222
6.83533226 5.54396483 4.57449817
10.98978218 3.14380344 4.59181602
8.22441418 7.96030980 4.57854604
1.28958218 0.74367633 4.58918068
5.45269643 7.93440495 4.61909101
9.61347203 0.74646567 4.59568057
6.84793952 3.91448418 6.86164993
5.44898465 1.53115630 6.88663326
4.03524364 3.90690396 6.81195345
8.22648317 1.53759663 6.90192354
5.44750090 6.31874207 6.88403162
15.14304751 8.74683749 6.90265363
13.73902410 6.34826957 6.83801870
12.37488083 8.74817018 6.88944495
2.66768488 1.53024051 6.88301159
12.36507496 3.94044971 6.88323238
10.99024291 1.54098809 6.89917431
9.60935061 3.93924520 6.91770714
9.60910643 8.74490595 6.88760884
8.23446497 6.35151710 6.84937819
6.83957668 8.74909155 6.90119898
10.98847356 6.34523405 6.88975407
8.43673415 3.37033920 9.51616247
8.11086937 5.35011413 8.91964817
5.48419915 4.87365480 9.62235049
4.82847245 6.28431499 9.62374414
8.02029749 5.62482311 9.88357584
4.86932072 5.47253449 9.10514579
8.57986191 3.29073613 10.50564581
6.31007956 4.35792575 11.09940304
7.75284446 4.58299988 11.09855674
--------------------------------------------------------------------------------------------------------
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) : 0.4227475E+04 (-0.2539271E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.231664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008442 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077994
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405087.77930395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13297685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00431489
eigenvalues EBANDS = 2471.72485923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.47533083 eV
energy without entropy = 4227.47101594 energy(sigma->0) = 4227.47389254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4332760E+04 (-0.3931979E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.231664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008442 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077994
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405087.77930395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13297685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00213000
eigenvalues EBANDS = -1861.02850456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28447784 eV
energy without entropy = -105.28234784 energy(sigma->0) = -105.28376784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3213175E+03 (-0.3008816E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.231664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008442 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077994
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405087.77930395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13297685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00503288
eigenvalues EBANDS = -2182.35316984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60198024 eV
energy without entropy = -426.60701312 energy(sigma->0) = -426.60365786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.8442651E+01 (-0.8340346E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.231664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008442 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077994
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405087.77930395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13297685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00920227
eigenvalues EBANDS = -2190.79999047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04463149 eV
energy without entropy = -435.05383376 energy(sigma->0) = -435.04769891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2826137E+00 (-0.2817283E+00)
number of electron 674.0000010 magnetization 69.7830455
augmentation part 188.7104988 magnetization 54.6547148
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14315.231664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99635E+01 rms(broyden)= 0.99630E+01
rms(prec ) = 0.10031E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077994
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405087.77930395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13297685
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00927780
eigenvalues EBANDS = -2191.08267970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32724518 eV
energy without entropy = -435.33652298 energy(sigma->0) = -435.33033778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.5735853E+02 (-0.1146911E+02)
number of electron 674.0000011 magnetization 66.4975945
augmentation part 198.5389647 magnetization 48.0421225
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.143328 electrons x Angstroem
Tr[quadrupol] -14305.975722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction 0.780479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67984E+01 rms(broyden)= 0.67982E+01
rms(prec ) = 0.70082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43221608
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404356.02858709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.64115753
PAW double counting = 52091.19658427 -50382.34395223
entropy T*S EENTRO = 0.00068297
eigenvalues EBANDS = -2784.74659561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96871388 eV
energy without entropy = -377.96939685 energy(sigma->0) = -377.96894154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10067
total energy-change (2. order) :-0.1445879E+03 (-0.1815085E+02)
number of electron 674.0000010 magnetization 63.6492988
augmentation part 193.8907333 magnetization 52.1465642
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.137332 electrons x Angstroem
Tr[quadrupol] -14326.771810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.133645 eV
added-field ion interaction -43.523777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94380E+01 rms(broyden)= 0.94378E+01
rms(prec ) = 0.10874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
1.3767 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.99491576
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -405142.61020782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.55090490
PAW double counting = 57196.99158546 -55533.69273411
entropy T*S EENTRO = -0.00120401
eigenvalues EBANDS = -2038.66962120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.55658084 eV
energy without entropy = -522.55537684 energy(sigma->0) = -522.55617951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) : 0.8197061E+02 (-0.7798148E+01)
number of electron 674.0000011 magnetization 62.1673257
augmentation part 199.4961117 magnetization 48.9928094
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.840111 electrons x Angstroem
Tr[quadrupol] -14318.829786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.099060 eV
added-field ion interaction 4.529948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62725E+01 rms(broyden)= 0.62723E+01
rms(prec ) = 0.78759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
1.6805 0.5037 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08322617
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404649.24430752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37916453
PAW double counting = 60218.39861434 -58588.26890862
entropy T*S EENTRO = 0.00489527
eigenvalues EBANDS = -2468.81843243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.58596810 eV
energy without entropy = -440.59086336 energy(sigma->0) = -440.58759985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.1656000E+02 (-0.4538578E+01)
number of electron 674.0000010 magnetization 59.9636580
augmentation part 199.8500564 magnetization 47.0382626
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.169327 electrons x Angstroem
Tr[quadrupol] -14310.528348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.137676 eV
added-field ion interaction -11.812887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71588E+01 rms(broyden)= 0.71585E+01
rms(prec ) = 0.99770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
2.1282 0.7156 0.3035 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70177472
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404410.10464320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27313650
PAW double counting = 61159.83644852 -59538.77109261
entropy T*S EENTRO = 0.00962265
eigenvalues EBANDS = -2698.97099947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.14597272 eV
energy without entropy = -457.15559537 energy(sigma->0) = -457.14918027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) : 0.5527051E+02 (-0.4757078E+01)
number of electron 674.0000011 magnetization 57.9968362
augmentation part 201.4461339 magnetization 39.3791544
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.404422 electrons x Angstroem
Tr[quadrupol] -14318.389708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057704 eV
added-field ion interaction 20.218514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47609E+01 rms(broyden)= 0.47605E+01
rms(prec ) = 0.56777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3092 0.7528 0.2912 0.2912 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.81314814
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404584.73157568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.51326227
PAW double counting = 62191.99421868 -60579.83393943
entropy T*S EENTRO = 0.00338915
eigenvalues EBANDS = -2494.51375066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.87546735 eV
energy without entropy = -401.87885650 energy(sigma->0) = -401.87659707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.2447711E+02 (-0.8340005E+00)
number of electron 674.0000011 magnetization 57.1057828
augmentation part 201.3912997 magnetization 41.5452067
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.337935 electrons x Angstroem
Tr[quadrupol] -14318.840493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003341 eV
added-field ion interaction 3.856749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25990E+01 rms(broyden)= 0.25989E+01
rms(prec ) = 0.28561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.9877 0.7886 0.7886 0.2866 0.2866 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50574559
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404643.08209961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.52420445
PAW double counting = 62807.63772726 -61199.57400567
entropy T*S EENTRO = 0.01676663
eigenvalues EBANDS = -2391.30647897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39836015 eV
energy without entropy = -377.41512678 energy(sigma->0) = -377.40394903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1318758E+01 (-0.6951280E+00)
number of electron 674.0000011 magnetization 55.9959205
augmentation part 201.2096072 magnetization 39.7543514
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.279353 electrons x Angstroem
Tr[quadrupol] -14316.871077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction 3.188165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19894E+01 rms(broyden)= 0.19893E+01
rms(prec ) = 0.23823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.9484 0.8132 0.8132 0.5465 0.2711 0.2711 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83821997
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404608.23847342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19173244
PAW double counting = 61974.14353349 -60354.94816921
entropy T*S EENTRO = -0.00617483
eigenvalues EBANDS = -2435.94005122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.07960260 eV
energy without entropy = -376.07342776 energy(sigma->0) = -376.07754432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.1259835E+01 (-0.2483551E+00)
number of electron 674.0000011 magnetization 54.6103029
augmentation part 200.9469828 magnetization 38.7836035
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.083286 electrons x Angstroem
Tr[quadrupol] -14317.246242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 0.950522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13865E+01 rms(broyden)= 0.13864E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
1.9990 0.8665 0.8665 0.7129 0.2803 0.2803 0.1081 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60265705
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404628.85227989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48470661
PAW double counting = 62001.25373506 -60381.39735539
entropy T*S EENTRO = -0.00687221
eigenvalues EBANDS = -2412.30380941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33943800 eV
energy without entropy = -377.33256579 energy(sigma->0) = -377.33714727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.2379100E+01 (-0.1105108E+00)
number of electron 674.0000011 magnetization 52.5033694
augmentation part 200.8117986 magnetization 35.9552395
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.124197 electrons x Angstroem
Tr[quadrupol] -14317.898764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -1.417425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11649E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.0097 0.9765 0.9765 0.6597 0.1081 0.3117 0.2801 0.2801 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23446181
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404660.58448919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.24904104
PAW double counting = 62150.88476626 -60531.98968386
entropy T*S EENTRO = -0.00674869
eigenvalues EBANDS = -2377.38566573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.71853818 eV
energy without entropy = -379.71178949 energy(sigma->0) = -379.71628861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.5887359E+01 (-0.1499645E+00)
number of electron 674.0000011 magnetization 50.0694547
augmentation part 200.6412041 magnetization 33.7277208
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.218490 electrons x Angstroem
Tr[quadrupol] -14318.637869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -3.797340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12664E+01 rms(broyden)= 0.12664E+01
rms(prec ) = 0.15754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
1.9727 1.1769 1.1769 0.6957 0.5535 0.5535 0.2763 0.2763 0.1081 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85360120
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404698.31301716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42908114
PAW double counting = 62119.76191742 -60499.48970080
entropy T*S EENTRO = 0.00291747
eigenvalues EBANDS = -2341.73047612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60589669 eV
energy without entropy = -385.60881416 energy(sigma->0) = -385.60686918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.4460033E+01 (-0.2110728E+00)
number of electron 674.0000011 magnetization 47.1120056
augmentation part 200.2942542 magnetization 31.7450624
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.150644 electrons x Angstroem
Tr[quadrupol] -14319.547840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -2.168716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98152E+00 rms(broyden)= 0.98149E+00
rms(prec ) = 0.11510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
1.8628 1.4559 1.4559 0.9726 0.5787 0.5787 0.1081 0.2776 0.2776 0.2626
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48295780
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404733.55580086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82630386
PAW double counting = 61996.65862082 -60374.02049199
entropy T*S EENTRO = 0.00414612
eigenvalues EBANDS = -2312.34144593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.06593001 eV
energy without entropy = -390.07007613 energy(sigma->0) = -390.06731205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.4500115E+01 (-0.1302224E+00)
number of electron 674.0000011 magnetization 45.6457696
augmentation part 200.0993676 magnetization 30.9429130
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.043495 electrons x Angstroem
Tr[quadrupol] -14320.524630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -0.366623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69880E+00 rms(broyden)= 0.69876E+00
rms(prec ) = 0.71761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.8547 1.5483 1.5483 0.9343 0.5363 0.5363 0.4819 0.1081 0.2762 0.2762
0.2485 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28565987
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404763.12362428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.57023166
PAW double counting = 61916.53365661 -60292.43496622
entropy T*S EENTRO = 0.00303583
eigenvalues EBANDS = -2287.27981883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56604517 eV
energy without entropy = -394.56908101 energy(sigma->0) = -394.56705712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) :-0.1955623E+01 (-0.3020779E-01)
number of electron 674.0000011 magnetization 42.4521525
augmentation part 200.0836778 magnetization 28.1062360
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.025049 electrons x Angstroem
Tr[quadrupol] -14320.836898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.013072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65142E+00 rms(broyden)= 0.65141E+00
rms(prec ) = 0.66629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.0075 2.0075 1.2866 0.7168 0.7168 0.7247 0.7247 0.1081 0.2766 0.2766
0.3195 0.2416 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66539148
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404768.77988838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.11715564
PAW double counting = 61904.12750239 -60279.98270397
entropy T*S EENTRO = -0.00119801
eigenvalues EBANDS = -2282.54770782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.52166850 eV
energy without entropy = -396.52047049 energy(sigma->0) = -396.52126916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2791043E+01 (-0.7239060E-01)
number of electron 674.0000011 magnetization 39.5930280
augmentation part 200.1474320 magnetization 26.3477575
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.035051 electrons x Angstroem
Tr[quadrupol] -14321.133688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 0.227454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64663E+00 rms(broyden)= 0.64662E+00
rms(prec ) = 0.66969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.5249 2.0834 0.9150 0.9150 0.9656 0.7310 0.7310 0.1081 0.3898 0.2770
0.2770 0.2825 0.2045 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87975535
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404770.68118603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.33407962
PAW double counting = 61875.25103493 -60251.19015893
entropy T*S EENTRO = -0.00916229
eigenvalues EBANDS = -2281.77685421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31271138 eV
energy without entropy = -399.30354909 energy(sigma->0) = -399.30965728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11533
total energy-change (2. order) :-0.1927719E+01 (-0.6344889E-01)
number of electron 674.0000011 magnetization 37.5353113
augmentation part 200.1865770 magnetization 25.3701591
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.083295 electrons x Angstroem
Tr[quadrupol] -14321.147573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -2.193229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59167E+00 rms(broyden)= 0.59166E+00
rms(prec ) = 0.61840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
2.6559 2.1300 1.0087 1.0087 0.8340 0.8340 0.6269 0.1081 0.4035 0.2767
0.2767 0.3430 0.2487 0.2136 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45890535
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404769.58445998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.14687645
PAW double counting = 61837.28167032 -60213.06134555
entropy T*S EENTRO = -0.01600405
eigenvalues EBANDS = -2281.34585270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.24042997 eV
energy without entropy = -401.22442592 energy(sigma->0) = -401.23509529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.1674795E+01 (-0.3253159E-01)
number of electron 674.0000011 magnetization 35.1776950
augmentation part 200.1836742 magnetization 23.9071765
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105864 electrons x Angstroem
Tr[quadrupol] -14321.168083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -4.050924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54837E+00 rms(broyden)= 0.54837E+00
rms(prec ) = 0.57340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
2.7846 2.0700 1.0728 1.0728 0.8837 0.8837 0.6291 0.5190 0.5190 0.1081
0.2767 0.2767 0.3234 0.2457 0.2046 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60108628
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404766.85982776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.88897106
PAW double counting = 61811.30769153 -60186.91992361
entropy T*S EENTRO = -0.02045459
eigenvalues EBANDS = -2282.79254840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91522531 eV
energy without entropy = -402.89477071 energy(sigma->0) = -402.90840711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.2011816E+01 (-0.4053293E-01)
number of electron 674.0000011 magnetization 27.7653810
augmentation part 200.1474552 magnetization 17.4429701
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.094800 electrons x Angstroem
Tr[quadrupol] -14321.312102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -3.910395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49569E+00 rms(broyden)= 0.49569E+00
rms(prec ) = 0.50682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
3.9516 1.9594 1.5367 1.5367 0.9468 0.9468 0.6903 0.6363 0.6363 0.4090
0.1081 0.2767 0.2767 0.3127 0.2452 0.2053 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74167949
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404764.62540316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.26026829
PAW double counting = 61807.98177848 -60183.76306852
entropy T*S EENTRO = -0.01260182
eigenvalues EBANDS = -2285.38947432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.92704138 eV
energy without entropy = -404.91443955 energy(sigma->0) = -404.92284077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14321
total energy-change (2. order) :-0.4397002E+01 (-0.2399495E+00)
number of electron 674.0000011 magnetization 24.2158296
augmentation part 200.0526377 magnetization 16.9830925
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.049631 electrons x Angstroem
Tr[quadrupol] -14321.752607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -1.751066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51934E+00 rms(broyden)= 0.51932E+00
rms(prec ) = 0.54071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
5.4109 2.0574 1.6468 1.6468 0.9584 0.9584 0.7309 0.6415 0.6415 0.4596
0.1081 0.2766 0.2766 0.3259 0.2460 0.2354 0.2044 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90120001
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404752.79003615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57560943
PAW double counting = 61781.58085924 -60158.05297190
entropy T*S EENTRO = -0.02602232
eigenvalues EBANDS = -2299.39246171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32404322 eV
energy without entropy = -409.29802090 energy(sigma->0) = -409.31536911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12374
total energy-change (2. order) :-0.2432600E+01 (-0.5422835E-01)
number of electron 674.0000011 magnetization 23.5160153
augmentation part 200.0158368 magnetization 18.0774358
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.061741 electrons x Angstroem
Tr[quadrupol] -14321.651416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -2.178335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55102E+00 rms(broyden)= 0.55101E+00
rms(prec ) = 0.56468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
5.4171 2.0589 1.6479 1.6479 0.9587 0.9587 0.7304 0.6419 0.6419 0.4591
0.1081 0.2766 0.2766 0.3260 0.2459 0.2348 0.2044 0.2014 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47389114
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404740.64537878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34979211
PAW double counting = 61727.46095845 -60104.06494277
entropy T*S EENTRO = -0.02741453
eigenvalues EBANDS = -2311.18332882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75664303 eV
energy without entropy = -411.72922850 energy(sigma->0) = -411.74750485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.7260434E+00 (-0.3694710E-02)
number of electron 674.0000011 magnetization 23.6728549
augmentation part 200.0145560 magnetization 18.6097403
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069232 electrons x Angstroem
Tr[quadrupol] -14321.544461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -2.442628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54512E+00 rms(broyden)= 0.54512E+00
rms(prec ) = 0.55594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
5.4160 2.0179 1.6214 1.6214 0.9546 0.9546 0.5163 0.7440 0.6335 0.6335
0.4713 0.1081 0.2766 0.2766 0.3305 0.2610 0.2451 0.2046 0.2021 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20956912
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404736.36387495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63639738
PAW double counting = 61713.15107827 -60089.77379767
entropy T*S EENTRO = -0.02586662
eigenvalues EBANDS = -2315.19597213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48268643 eV
energy without entropy = -412.45681982 energy(sigma->0) = -412.47406423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.8033427E-01 (-0.7181797E-03)
number of electron 674.0000011 magnetization 24.3101620
augmentation part 200.0157567 magnetization 19.1574692
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068181 electrons x Angstroem
Tr[quadrupol] -14321.562055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -2.405558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54323E+00 rms(broyden)= 0.54323E+00
rms(prec ) = 0.55407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
5.3746 2.0326 1.6054 1.6054 1.0284 0.9512 0.9512 0.7546 0.6285 0.6285
0.4582 0.1081 0.3356 0.2766 0.2766 0.2373 0.2373 0.2349 0.2080 0.2008
0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24664352
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404737.50021563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71337199
PAW double counting = 61716.52340936 -60093.14896398
entropy T*S EENTRO = -0.02651655
eigenvalues EBANDS = -2314.08986106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40235217 eV
energy without entropy = -412.37583562 energy(sigma->0) = -412.39351332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.2155004E+00 (-0.6357591E-03)
number of electron 674.0000011 magnetization 28.0265231
augmentation part 200.0167676 magnetization 22.5021884
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.067421 electrons x Angstroem
Tr[quadrupol] -14321.620871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -2.378723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53222E+00 rms(broyden)= 0.53221E+00
rms(prec ) = 0.54296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
5.3155 2.7240 2.0766 1.5808 1.5808 0.9438 0.9438 0.7527 0.6162 0.6162
0.4530 0.4530 0.4276 0.1081 0.2767 0.2767 0.3213 0.2521 0.2424 0.2048
0.2016 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27348151
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404740.86583247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92979137
PAW double counting = 61722.67280422 -60099.25529790
entropy T*S EENTRO = -0.02834661
eigenvalues EBANDS = -2310.79323204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18685175 eV
energy without entropy = -412.15850513 energy(sigma->0) = -412.17740288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14695
total energy-change (2. order) : 0.7883448E+00 (-0.1130876E-01)
number of electron 674.0000011 magnetization 33.2214560
augmentation part 200.0254967 magnetization 25.5106206
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.083709 electrons x Angstroem
Tr[quadrupol] -14321.822196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -3.203153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46830E+00 rms(broyden)= 0.46829E+00
rms(prec ) = 0.47774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
5.7169 5.5527 2.0550 1.5805 1.5805 0.9455 0.9455 0.7066 0.6250 0.6250
0.6506 0.6506 0.5336 0.1081 0.2767 0.2767 0.3470 0.3088 0.2523 0.2417
0.2048 0.2016 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44897985
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404754.90897329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89949067
PAW double counting = 61747.45080197 -60123.87797229
entropy T*S EENTRO = -0.01920616
eigenvalues EBANDS = -2296.27140788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39850696 eV
energy without entropy = -411.37930080 energy(sigma->0) = -411.39210491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16033
total energy-change (2. order) : 0.1471738E+00 (-0.2140242E-01)
number of electron 674.0000011 magnetization 35.5739460
augmentation part 200.0461583 magnetization 25.8969885
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.114109 electrons x Angstroem
Tr[quadrupol] -14321.983815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -4.706882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59328E+00
rms(prec ) = 0.60498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
6.1071 5.6554 2.0440 1.5874 1.5874 0.9495 0.9495 0.6401 0.6401 0.6965
0.6531 0.6531 0.5352 0.1081 0.2767 0.2767 0.3485 0.3092 0.2526 0.2420
0.2048 0.2017 0.1750 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94507518
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404764.79779698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63069986
PAW double counting = 61795.63198722 -60172.36994601
entropy T*S EENTRO = -0.00903911
eigenvalues EBANDS = -2285.16209350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25133316 eV
energy without entropy = -411.24229405 energy(sigma->0) = -411.24832012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12335
total energy-change (2. order) : 0.1626771E+00 (-0.2304502E-02)
number of electron 674.0000011 magnetization 21.3037873
augmentation part 200.0407871 magnetization 11.1118759
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.119170 electrons x Angstroem
Tr[quadrupol] -14322.079241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -4.915654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67702E+00 rms(broyden)= 0.67702E+00
rms(prec ) = 0.68652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
7.3811 1.9956 1.9956 2.1062 1.5602 1.5602 0.9360 0.9360 0.7791 0.6215
0.6215 0.6629 0.6629 0.5743 0.1081 0.3684 0.2767 0.2767 0.3131 0.2609
0.2445 0.2353 0.2047 0.2016 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73626873
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404770.04502201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96787699
PAW double counting = 61824.78235982 -60201.71116412
entropy T*S EENTRO = -0.00652860
eigenvalues EBANDS = -2279.69222704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08865605 eV
energy without entropy = -411.08212745 energy(sigma->0) = -411.08647985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17426
total energy-change (2. order) :-0.1475829E+01 (-0.9625260E-01)
number of electron 674.0000011 magnetization 12.7933081
augmentation part 200.0502469 magnetization 7.7648283
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.082267 electrons x Angstroem
Tr[quadrupol] -14321.187786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.147992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60631E+00 rms(broyden)= 0.60627E+00
rms(prec ) = 0.62573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
10.1539 2.4772 2.4772 2.1184 1.5838 1.5838 0.9691 0.9691 0.8072 0.8072
0.6183 0.6183 0.5752 0.5752 0.4362 0.1081 0.2767 0.2767 0.3215 0.2963
0.2495 0.2405 0.1749 0.2018 0.2049 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50414736
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404720.50406164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01141807
PAW double counting = 61639.45652162 -60015.63493802
entropy T*S EENTRO = -0.02569725
eigenvalues EBANDS = -2331.25165584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56448552 eV
energy without entropy = -412.53878827 energy(sigma->0) = -412.55591977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16912
total energy-change (2. order) :-0.3622216E+00 (-0.4555470E-01)
number of electron 674.0000011 magnetization 3.9779951
augmentation part 200.0722530 magnetization 2.0047640
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.043319 electrons x Angstroem
Tr[quadrupol] -14320.325483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.269867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51730E+00 rms(broyden)= 0.51728E+00
rms(prec ) = 0.53468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
15.0415 2.6095 2.6095 2.1485 1.5632 1.5632 1.0297 1.0297 0.7966 0.7966
0.6232 0.6232 0.5720 0.5169 0.5169 0.1081 0.2767 0.2767 0.3567 0.3169
0.2787 0.2518 0.2405 0.2048 0.2016 0.1752 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38241606
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404677.05870114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45010592
PAW double counting = 61557.61619117 -59934.02563432
entropy T*S EENTRO = 0.00329934
eigenvalues EBANDS = -2376.17416432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92670710 eV
energy without entropy = -412.93000644 energy(sigma->0) = -412.92780688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16319
total energy-change (2. order) :-0.8949124E+00 (-0.2884121E-01)
number of electron 674.0000011 magnetization 3.1603593
augmentation part 200.1088459 magnetization 2.5721094
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14319.474878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34972E+00 rms(broyden)= 0.34971E+00
rms(prec ) = 0.37374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
15.3313 2.6129 2.6129 2.1421 1.5538 1.5538 1.0497 1.0497 0.7316 0.7316
0.6555 0.6555 0.5773 0.5154 0.5154 0.1081 0.3546 0.2767 0.2767 0.3171
0.2745 0.2554 0.2407 0.2048 0.2017 0.1742 0.1828 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65066322
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404635.40420917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27890201
PAW double counting = 61512.99980424 -59889.82780028
entropy T*S EENTRO = 0.00638650
eigenvalues EBANDS = -2418.40514615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82161945 eV
energy without entropy = -413.82800595 energy(sigma->0) = -413.82374828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.4824947E+00 (-0.1033003E-02)
number of electron 674.0000011 magnetization 3.5615541
augmentation part 200.1216234 magnetization 3.2124560
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.005514 electrons x Angstroem
Tr[quadrupol] -14319.190178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.013574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33005E+00 rms(broyden)= 0.33005E+00
rms(prec ) = 0.35528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
15.4402 2.6630 2.6630 2.0840 1.5853 1.5853 1.0682 1.0682 0.6700 0.6700
0.6490 0.6490 0.6932 0.6932 0.5602 0.4788 0.4788 0.1081 0.2767 0.2767
0.3422 0.3125 0.2670 0.2512 0.2405 0.2047 0.2016 0.1748 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66591078
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404627.81947089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74492284
PAW double counting = 61527.38867007 -59904.43437343
entropy T*S EENTRO = 0.00498934
eigenvalues EBANDS = -2425.73454301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30411412 eV
energy without entropy = -414.30910346 energy(sigma->0) = -414.30577723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.3323098E+00 (-0.9060567E-03)
number of electron 674.0000011 magnetization 3.4177916
augmentation part 200.1361137 magnetization 3.0358273
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.003164 electrons x Angstroem
Tr[quadrupol] -14319.081845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.045555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28695E+00 rms(broyden)= 0.28695E+00
rms(prec ) = 0.31056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
17.4006 2.6977 2.6977 1.8638 1.7651 1.7651 1.1748 1.1748 0.9160 0.9160
0.7302 0.7302 0.6134 0.6134 0.5668 0.5301 0.5301 0.1081 0.2767 0.2767
0.3507 0.3158 0.2780 0.2504 0.2405 0.2047 0.2016 0.2139 0.1747 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69789275
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404621.17059455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34627530
PAW double counting = 61567.22817994 -59944.67422910
entropy T*S EENTRO = 0.00442309
eigenvalues EBANDS = -2431.94815150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63642389 eV
energy without entropy = -414.64084698 energy(sigma->0) = -414.63789825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13734
total energy-change (2. order) :-0.8654264E+00 (-0.4092214E-02)
number of electron 674.0000011 magnetization 2.3760927
augmentation part 200.1807580 magnetization 2.0956796
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.021158 electrons x Angstroem
Tr[quadrupol] -14318.434216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.062109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24026E+00 rms(broyden)= 0.24026E+00
rms(prec ) = 0.26055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
19.3218 2.6174 2.6174 1.9346 1.9346 1.6633 1.2454 1.2454 0.9446 0.9446
0.7566 0.7566 0.5964 0.5964 0.5948 0.5463 0.5463 0.1081 0.3722 0.2767
0.2767 0.3228 0.3017 0.2643 0.2499 0.2406 0.2048 0.2016 0.1816 0.1752
0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71443317
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404597.17169067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26530763
PAW double counting = 61639.41582789 -60017.78056391
entropy T*S EENTRO = 0.00522891
eigenvalues EBANDS = -2455.83017349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50185028 eV
energy without entropy = -415.50707919 energy(sigma->0) = -415.50359325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13127
total energy-change (2. order) :-0.5159158E+00 (-0.3164859E-02)
number of electron 674.0000011 magnetization 1.3503082
augmentation part 200.2160215 magnetization 1.2589868
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.034312 electrons x Angstroem
Tr[quadrupol] -14317.817613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.903469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14934E+00 rms(broyden)= 0.14934E+00
rms(prec ) = 0.15764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
20.9648 2.5254 2.5254 1.9304 1.9304 1.8147 1.2776 1.2776 1.0425 1.0425
0.8084 0.8084 0.6028 0.6028 0.6329 0.5687 0.5687 0.4354 0.1081 0.2767
0.2767 0.3477 0.3156 0.2954 0.2501 0.2501 0.2409 0.2047 0.2016 0.1749
0.1788 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55577239
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404575.76901468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55267133
PAW double counting = 61667.05092869 -60045.91671346
entropy T*S EENTRO = 0.00207601
eigenvalues EBANDS = -2476.37326655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01776609 eV
energy without entropy = -416.01984210 energy(sigma->0) = -416.01845809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.2615094E+00 (-0.1125608E-02)
number of electron 674.0000011 magnetization 1.1419888
augmentation part 200.2236875 magnetization 1.2146835
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.045830 electrons x Angstroem
Tr[quadrupol] -14317.439794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 0.386303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12677E+00 rms(broyden)= 0.12677E+00
rms(prec ) = 0.13417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
21.6721 2.4790 2.4790 2.0195 2.0195 1.8670 1.3124 1.3124 1.0843 1.0843
0.8362 0.8362 0.6116 0.6116 0.6435 0.5764 0.5764 0.4336 0.4336 0.1081
0.2767 0.2767 0.3478 0.3149 0.2803 0.2497 0.2422 0.2422 0.2047 0.2016
0.1748 0.1786 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03857883
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404563.25806758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21885806
PAW double counting = 61650.17505324 -60028.94374797
entropy T*S EENTRO = 0.00252100
eigenvalues EBANDS = -2488.39225120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27927544 eV
energy without entropy = -416.28179644 energy(sigma->0) = -416.28011577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.1983571E+00 (-0.7369500E-03)
number of electron 674.0000011 magnetization 1.2655316
augmentation part 200.2286651 magnetization 1.3681443
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.079311 electrons x Angstroem
Tr[quadrupol] -14317.178774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 3.271510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10373E+00 rms(broyden)= 0.10373E+00
rms(prec ) = 0.11904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
22.1443 2.4429 2.4429 2.2562 2.2562 1.9033 1.2631 1.2631 1.0312 1.0312
0.9044 0.9044 0.7266 0.7266 0.6205 0.6205 0.5815 0.5246 0.5246 0.1081
0.3597 0.2767 0.2767 0.3193 0.3053 0.2735 0.2489 0.2409 0.2409 0.2047
0.2016 0.1748 0.1786 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92366368
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404551.41577550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97440586
PAW double counting = 61651.57622927 -60030.29299698
entropy T*S EENTRO = 0.00145375
eigenvalues EBANDS = -2503.12439277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47763251 eV
energy without entropy = -416.47908626 energy(sigma->0) = -416.47811709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) :-0.1340657E+00 (-0.1309322E-02)
number of electron 674.0000011 magnetization 1.3411750
augmentation part 200.2235208 magnetization 1.3939309
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.091860 electrons x Angstroem
Tr[quadrupol] -14316.679919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 5.159544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73161E-01 rms(broyden)= 0.73159E-01
rms(prec ) = 0.76335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
22.4680 2.4417 2.4417 2.3363 2.3363 2.1946 1.2630 1.2630 1.1462 0.9711
0.9711 0.8503 0.8503 0.8059 0.6134 0.6134 0.5920 0.5255 0.5255 0.4083
0.1081 0.2767 0.2767 0.3481 0.3105 0.3006 0.2696 0.2501 0.2394 0.2394
0.2047 0.2016 0.1748 0.1786 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81163451
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404535.76948033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80445426
PAW double counting = 61662.33757707 -60040.97563076
entropy T*S EENTRO = 0.00005359
eigenvalues EBANDS = -2520.70008674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61169821 eV
energy without entropy = -416.61175181 energy(sigma->0) = -416.61171608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.1073719E+00 (-0.9679657E-03)
number of electron 674.0000011 magnetization 1.3538333
augmentation part 200.2222112 magnetization 1.3519182
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.092030 electrons x Angstroem
Tr[quadrupol] -14316.190335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 5.443668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74014E-01 rms(broyden)= 0.74013E-01
rms(prec ) = 0.80012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
22.6225 2.4438 2.4438 2.5017 2.3447 2.3447 1.2607 1.2607 1.2685 1.0053
1.0053 0.8404 0.8404 0.7725 0.6124 0.6124 0.6225 0.5184 0.5184 0.4634
0.1081 0.2767 0.2767 0.3552 0.3128 0.3128 0.2768 0.2047 0.2016 0.2499
0.2384 0.2384 0.2343 0.1748 0.1786 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.09575785
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404521.86187848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68459505
PAW double counting = 61663.72413636 -60042.21290576
entropy T*S EENTRO = -0.00064071
eigenvalues EBANDS = -2535.02791457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71907008 eV
energy without entropy = -416.71842937 energy(sigma->0) = -416.71885651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.7421040E-01 (-0.4351118E-03)
number of electron 674.0000011 magnetization 1.3285733
augmentation part 200.2216511 magnetization 1.2901926
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.093770 electrons x Angstroem
Tr[quadrupol] -14315.923136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 5.546594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63937E-01 rms(broyden)= 0.63936E-01
rms(prec ) = 0.68008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
22.7333 2.8581 2.4413 2.4413 2.3699 2.3699 1.3765 1.2575 1.2575 1.0239
1.0239 0.8381 0.8381 0.7689 0.6127 0.6127 0.6826 0.5360 0.5360 0.5544
0.4251 0.1081 0.2767 0.2767 0.3495 0.3161 0.3014 0.2714 0.2489 0.2406
0.2406 0.2047 0.2016 0.1748 0.1660 0.1786 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19867425
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404513.91545970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60651718
PAW double counting = 61660.96470827 -60039.34261436
entropy T*S EENTRO = -0.00049824
eigenvalues EBANDS = -2543.18438806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79328048 eV
energy without entropy = -416.79278224 energy(sigma->0) = -416.79311440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.7274967E-01 (-0.5385568E-03)
number of electron 674.0000011 magnetization 1.1638654
augmentation part 200.2220502 magnetization 1.0764709
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.097784 electrons x Angstroem
Tr[quadrupol] -14315.648937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 5.783998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62120E-01 rms(broyden)= 0.62119E-01
rms(prec ) = 0.65076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
22.7985 3.5092 2.4395 2.4395 2.1586 2.1586 1.9523 1.2735 1.2735 0.9763
0.9763 0.8716 0.8716 0.8104 0.8104 0.6130 0.6130 0.6806 0.5408 0.5408
0.4737 0.1081 0.2767 0.2767 0.3559 0.3299 0.3173 0.2898 0.2648 0.2499
0.2397 0.2397 0.2047 0.2016 0.1786 0.1748 0.1660 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43605566
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404505.27065075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52870257
PAW double counting = 61657.21269226 -60035.47892678
entropy T*S EENTRO = -0.00003041
eigenvalues EBANDS = -2552.17365287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86603015 eV
energy without entropy = -416.86599973 energy(sigma->0) = -416.86602001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.6151984E-01 (-0.6133873E-03)
number of electron 674.0000011 magnetization 0.7838789
augmentation part 200.2235760 magnetization 0.6696230
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.095090 electrons x Angstroem
Tr[quadrupol] -14315.327016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 5.340935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51575E-01 rms(broyden)= 0.51574E-01
rms(prec ) = 0.54340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
22.8781 4.2467 2.4477 2.4477 2.1490 2.1490 2.1545 1.2886 1.2886 0.9732
0.9732 0.8828 0.8828 0.8660 0.8660 0.7201 0.6130 0.6130 0.5362 0.5362
0.5181 0.4346 0.1081 0.2767 0.2767 0.3543 0.3176 0.3064 0.2826 0.2608
0.2497 0.2397 0.2397 0.2047 0.2016 0.1786 0.1748 0.1660 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99300829
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404495.81965825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43939543
PAW double counting = 61661.46709612 -60039.76731828
entropy T*S EENTRO = -0.00001712
eigenvalues EBANDS = -2561.11983636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92754999 eV
energy without entropy = -416.92753287 energy(sigma->0) = -416.92754428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.7252676E-01 (-0.5383025E-03)
number of electron 674.0000011 magnetization 0.4425180
augmentation part 200.2268365 magnetization 0.3699308
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.087155 electrons x Angstroem
Tr[quadrupol] -14315.063563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 4.635195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34874E-01 rms(broyden)= 0.34872E-01
rms(prec ) = 0.38008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
23.0642 5.3005 2.4464 2.4464 2.3246 2.3246 2.1309 1.2720 1.2720 0.9647
0.9647 0.9933 0.9933 0.8758 0.8758 0.7439 0.6140 0.6140 0.6295 0.5324
0.5324 0.4803 0.1081 0.2767 0.2767 0.3618 0.3425 0.3126 0.3036 0.2718
0.2513 0.2485 0.2398 0.2398 0.2047 0.2016 0.1786 0.1748 0.1660 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28731008
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404488.14650613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33840020
PAW double counting = 61663.41398218 -60041.77696358
entropy T*S EENTRO = -0.00021705
eigenvalues EBANDS = -2567.99586263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00007675 eV
energy without entropy = -416.99985970 energy(sigma->0) = -417.00000440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12422
total energy-change (2. order) :-0.9876211E-01 (-0.1050811E-02)
number of electron 674.0000011 magnetization 0.2809657
augmentation part 200.2359412 magnetization 0.2384273
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.071806 electrons x Angstroem
Tr[quadrupol] -14314.678806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 3.390430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30622E-01 rms(broyden)= 0.30621E-01
rms(prec ) = 0.37539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.2301 6.5109 2.4480 2.4480 2.2703 2.2703 2.1903 1.2702 1.2702 1.2396
1.2396 0.9540 0.9540 0.8453 0.8453 0.6885 0.6885 0.6153 0.6153 0.5887
0.5316 0.5316 0.4626 0.1081 0.3721 0.2767 0.2767 0.3370 0.3155 0.2961
0.2714 0.2047 0.2016 0.2482 0.2482 0.2397 0.2397 0.1786 0.1748 0.1660
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04261648
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.07815737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21552170
PAW double counting = 61664.14970015 -60042.52146439
entropy T*S EENTRO = -0.00001834
eigenvalues EBANDS = -2577.78681727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09883885 eV
energy without entropy = -417.09882052 energy(sigma->0) = -417.09883274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) :-0.6024706E-01 (-0.4179773E-03)
number of electron 674.0000011 magnetization 0.1692634
augmentation part 200.2347076 magnetization 0.1379019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.063663 electrons x Angstroem
Tr[quadrupol] -14314.529293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.815993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22543E-01 rms(broyden)= 0.22542E-01
rms(prec ) = 0.25764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
23.3081 8.2974 2.4510 2.4510 2.5468 2.0865 2.0865 1.5227 1.2949 1.2949
1.3258 0.9636 0.9636 0.8642 0.8642 0.7559 0.7559 0.6146 0.6146 0.6055
0.5314 0.5314 0.4692 0.1081 0.3932 0.2767 0.2767 0.3575 0.3242 0.3093
0.2965 0.2700 0.2047 0.2016 0.2498 0.2400 0.2400 0.2436 0.1786 0.1748
0.1660 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46821243
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404473.32003025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16143589
PAW double counting = 61663.49006246 -60041.81827255
entropy T*S EENTRO = 0.00020000
eigenvalues EBANDS = -2581.02047407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15908591 eV
energy without entropy = -417.15928591 energy(sigma->0) = -417.15915258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.7684570E-01 (-0.3375335E-03)
number of electron 674.0000011 magnetization 0.0797473
augmentation part 200.2303774 magnetization 0.0582894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.053185 electrons x Angstroem
Tr[quadrupol] -14314.451990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 2.193830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17882E-01 rms(broyden)= 0.17881E-01
rms(prec ) = 0.18961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
23.3592 9.6885 2.4504 2.4504 2.4764 2.2626 2.2626 1.6336 1.2937 1.2937
1.1946 0.9616 0.9616 0.8778 0.8778 0.8172 0.8172 0.6140 0.6140 0.6241
0.6241 0.5323 0.5323 0.4981 0.1081 0.3766 0.2767 0.2767 0.3472 0.3127
0.3082 0.2925 0.2693 0.2047 0.2016 0.2493 0.2443 0.2398 0.2398 0.1786
0.1748 0.1660 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84608496
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404471.99485565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09606993
PAW double counting = 61666.09820668 -60044.42634852
entropy T*S EENTRO = 0.00023878
eigenvalues EBANDS = -2581.73510797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23593161 eV
energy without entropy = -417.23617039 energy(sigma->0) = -417.23601121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.4806124E-01 (-0.1112359E-03)
number of electron 674.0000011 magnetization 0.0008569
augmentation part 200.2302858 magnetization -0.0020637
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.044808 electrons x Angstroem
Tr[quadrupol] -14314.440561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 1.714602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11674E-01 rms(broyden)= 0.11674E-01
rms(prec ) = 0.12633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
23.3910 10.6235 2.4482 2.4482 2.4412 2.4412 2.2912 1.7418 1.2849 1.2849
1.0934 1.0934 0.9555 0.9555 0.8626 0.8626 0.7601 0.6143 0.6143 0.6937
0.6937 0.5325 0.5325 0.5184 0.1081 0.3987 0.2767 0.2767 0.3561 0.3350
0.3073 0.3073 0.2852 0.2682 0.2047 0.2016 0.2495 0.2398 0.2398 0.2437
0.1786 0.1748 0.1660 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36688087
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404472.01205304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04619082
PAW double counting = 61666.74079941 -60045.11368327
entropy T*S EENTRO = 0.00014919
eigenvalues EBANDS = -2581.19205700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28399285 eV
energy without entropy = -417.28414204 energy(sigma->0) = -417.28404258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.4096091E-01 (-0.5682554E-04)
number of electron 674.0000011 magnetization -0.0210042
augmentation part 200.2318780 magnetization -0.0085957
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036436 electrons x Angstroem
Tr[quadrupol] -14314.439426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.285530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88686E-02 rms(broyden)= 0.88680E-02
rms(prec ) = 0.10464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
23.7126 10.9452 2.1778 2.1778 2.4179 2.3285 2.3285 1.5224 1.5224 0.8435
0.8435 0.8379 0.8379 0.6968 0.6968 0.6594 0.6594 0.5486 0.5486 0.4806
0.3922 0.3922 0.1425 0.3536 0.1662 0.1678 0.1753 0.1783 0.3304 0.2023
0.2038 0.3073 0.3073 0.2983 0.2655 0.2742 0.2505 0.2376 0.2383 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93782861
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404472.27759207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00334134
PAW double counting = 61665.58732854 -60043.99228220
entropy T*S EENTRO = 0.00017173
eigenvalues EBANDS = -2580.46352989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32495376 eV
energy without entropy = -417.32512549 energy(sigma->0) = -417.32501100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9780
total energy-change (2. order) :-0.1797933E-01 (-0.1522968E-04)
number of electron 674.0000011 magnetization 0.0277453
augmentation part 200.2317491 magnetization 0.0408057
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.031212 electrons x Angstroem
Tr[quadrupol] -14314.457207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.101201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77514E-02 rms(broyden)= 0.77512E-02
rms(prec ) = 0.96553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
23.4971 11.3515 2.2100 2.2100 2.6884 2.2896 2.2896 1.5016 1.5016 1.1254
0.8475 0.8475 0.7715 0.7715 0.6942 0.6942 0.6138 0.5560 0.5560 0.4858
0.4626 0.3937 0.3937 0.1420 0.3452 0.3235 0.3047 0.3047 0.3016 0.1662
0.1678 0.1753 0.1783 0.2022 0.2039 0.2700 0.2577 0.2505 0.2381 0.2381
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75351034
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404473.09621729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99077716
PAW double counting = 61664.20052350 -60042.60168656
entropy T*S EENTRO = 0.00019463
eigenvalues EBANDS = -2579.46981504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34293308 eV
energy without entropy = -417.34312772 energy(sigma->0) = -417.34299796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) :-0.1697809E-01 (-0.1393534E-04)
number of electron 674.0000011 magnetization 0.0397018
augmentation part 200.2312471 magnetization 0.0397583
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.026446 electrons x Angstroem
Tr[quadrupol] -14314.474883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.933075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54564E-02 rms(broyden)= 0.54563E-02
rms(prec ) = 0.69810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
23.4147 11.7583 2.2186 2.2186 2.8003 2.4279 2.4279 1.4921 1.4921 1.4648
0.8482 0.8482 0.8389 0.8389 0.6775 0.6775 0.6374 0.6374 0.5371 0.5371
0.5062 0.3944 0.3944 0.1442 0.3508 0.3508 0.1664 0.1679 0.1753 0.1781
0.2019 0.2051 0.3132 0.3026 0.3026 0.2863 0.2694 0.2510 0.2469 0.2379
0.2382 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58539183
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404473.98504267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97946767
PAW double counting = 61663.39801092 -60041.79486197
entropy T*S EENTRO = 0.00020783
eigenvalues EBANDS = -2578.42286494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35991117 eV
energy without entropy = -417.36011900 energy(sigma->0) = -417.35998044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.1072545E-01 (-0.8358296E-05)
number of electron 674.0000011 magnetization 0.0197018
augmentation part 200.2307823 magnetization 0.0148829
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.021776 electrons x Angstroem
Tr[quadrupol] -14314.493895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.703322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37555E-02 rms(broyden)= 0.37553E-02
rms(prec ) = 0.45919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
23.4556 11.9073 2.2155 2.2155 2.8111 2.6006 2.6006 1.5945 1.4911 1.4911
0.8431 0.8431 0.8842 0.8842 0.6786 0.6786 0.6871 0.6871 0.5374 0.5374
0.5551 0.4703 0.3907 0.3907 0.1427 0.3513 0.1664 0.1679 0.1752 0.1782
0.3351 0.3141 0.3014 0.3014 0.2019 0.2049 0.2854 0.2688 0.2509 0.2449
0.2379 0.2383 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35564615
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404474.92871459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97230784
PAW double counting = 61662.51000714 -60040.90758169
entropy T*S EENTRO = 0.00019722
eigenvalues EBANDS = -2577.25227887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37063662 eV
energy without entropy = -417.37083384 energy(sigma->0) = -417.37070236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8262
total energy-change (2. order) :-0.3966879E-02 (-0.4079178E-05)
number of electron 674.0000011 magnetization -0.0009039
augmentation part 200.2307506 magnetization -0.0025500
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.018558 electrons x Angstroem
Tr[quadrupol] -14314.506411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.544031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26421E-02 rms(broyden)= 0.26419E-02
rms(prec ) = 0.32773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
23.4713 11.9939 3.4557 2.7876 2.2198 2.2198 2.1485 1.8178 1.4868 1.4868
1.2133 0.8436 0.8436 0.7542 0.7542 0.6843 0.6843 0.6656 0.6656 0.5436
0.5436 0.4959 0.3933 0.3933 0.1421 0.3681 0.1664 0.1679 0.1753 0.1782
0.3515 0.2018 0.2047 0.3162 0.3162 0.3182 0.2978 0.2815 0.2688 0.2508
0.2446 0.2380 0.2383 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19635846
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404475.58148365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96990341
PAW double counting = 61661.82759675 -60040.22759043
entropy T*S EENTRO = 0.00020503
eigenvalues EBANDS = -2576.43937325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37460350 eV
energy without entropy = -417.37480853 energy(sigma->0) = -417.37467184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7852
total energy-change (2. order) :-0.2092950E-02 (-0.3483700E-05)
number of electron 674.0000011 magnetization 0.0094308
augmentation part 200.2307626 magnetization 0.0119094
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.015738 electrons x Angstroem
Tr[quadrupol] -14314.515732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.367440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20677E-02 rms(broyden)= 0.20674E-02
rms(prec ) = 0.24850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
16.5244 11.9492 3.2154 2.2557 1.6716 1.6716 1.8688 1.4619 1.4619 1.2524
0.9215 0.9215 0.7860 0.7860 0.6386 0.6386 0.5544 0.5094 0.5094 0.4559
0.3950 0.3691 0.1507 0.3354 0.3354 0.1665 0.1685 0.1745 0.1786 0.2017
0.3177 0.3068 0.2989 0.2791 0.2686 0.2307 0.2533 0.2458 0.2423 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01977029
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404476.21581838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96963789
PAW double counting = 61661.55598909 -60039.95888726
entropy T*S EENTRO = 0.00019711
eigenvalues EBANDS = -2575.62736538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37669645 eV
energy without entropy = -417.37689356 energy(sigma->0) = -417.37676215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7137
total energy-change (2. order) :-0.4234211E-03 (-0.1981937E-05)
number of electron 674.0000011 magnetization 0.0064680
augmentation part 200.2303489 magnetization 0.0061688
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.014733 electrons x Angstroem
Tr[quadrupol] -14314.517901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.256056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14998E-02 rms(broyden)= 0.14994E-02
rms(prec ) = 0.16023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
16.8719 12.0569 3.7782 2.2496 1.6716 1.6716 1.9283 1.5253 1.5253 1.1307
0.9165 0.9165 0.9032 0.9032 0.6311 0.6311 0.6108 0.5028 0.5028 0.4622
0.4063 0.4063 0.1430 0.3551 0.3551 0.1664 0.1681 0.1744 0.1784 0.2018
0.3198 0.3161 0.3027 0.2879 0.2288 0.2734 0.2688 0.2529 0.2386 0.2458
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90838730
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404476.61254966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97252087
PAW double counting = 61661.64493445 -60040.04240573
entropy T*S EENTRO = 0.00023150
eigenvalues EBANDS = -2575.12801878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37711987 eV
energy without entropy = -417.37735137 energy(sigma->0) = -417.37719704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6841
total energy-change (2. order) :-0.5717017E-03 (-0.1110638E-05)
number of electron 674.0000011 magnetization -0.0147933
augmentation part 200.2301786 magnetization -0.0145598
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.011845 electrons x Angstroem
Tr[quadrupol] -14314.545173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.665310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16602E-02 rms(broyden)= 0.16599E-02
rms(prec ) = 0.22944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
17.2386 11.9681 4.0297 2.1673 2.1673 1.7604 1.7604 1.4812 1.4812 1.1478
1.1478 0.9017 0.9017 0.8904 0.6810 0.6298 0.6298 0.5213 0.5213 0.4798
0.4798 0.1187 0.4007 0.3810 0.1661 0.1676 0.1745 0.1783 0.3265 0.3265
0.2013 0.3230 0.3038 0.3038 0.2818 0.2751 0.2687 0.2292 0.2469 0.2394
0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31764370
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404476.91899680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97311591
PAW double counting = 61661.55996789 -60039.95806701
entropy T*S EENTRO = 0.00021463
eigenvalues EBANDS = -2575.23135006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37769157 eV
energy without entropy = -417.37790620 energy(sigma->0) = -417.37776311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6650
total energy-change (2. order) :-0.4434471E-03 (-0.6360956E-06)
number of electron 674.0000011 magnetization -0.0149713
augmentation part 200.2302625 magnetization -0.0105289
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.010200 electrons x Angstroem
Tr[quadrupol] -14314.554736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.755512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14996E-02 rms(broyden)= 0.14993E-02
rms(prec ) = 0.20532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
17.2820 11.9724 4.2484 1.7603 1.7603 2.1387 1.9533 1.9533 1.4703 1.1562
1.1562 0.8985 0.8985 0.8701 0.7678 0.6317 0.6317 0.5081 0.5081 0.5286
0.4920 0.1165 0.4085 0.3913 0.3572 0.3572 0.3424 0.1661 0.1676 0.1747
0.1783 0.2019 0.2172 0.3231 0.3031 0.3031 0.2802 0.2717 0.2666 0.2393
0.2481 0.2455 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40784640
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.03393555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97297479
PAW double counting = 61661.48152274 -60039.88131748
entropy T*S EENTRO = 0.00022479
eigenvalues EBANDS = -2575.20523089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37813502 eV
energy without entropy = -417.37835980 energy(sigma->0) = -417.37820995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.9674877E-04 (-0.2087379E-06)
number of electron 674.0000011 magnetization -0.0105440
augmentation part 200.2302878 magnetization -0.0059788
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.009903 electrons x Angstroem
Tr[quadrupol] -14314.558985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.792564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91836E-03 rms(broyden)= 0.91783E-03
rms(prec ) = 0.10510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
18.6572 12.0010 4.3205 1.8375 1.8375 2.2360 2.0494 2.0494 1.3926 1.1785
1.1785 0.8950 0.8950 0.8766 0.8766 0.6476 0.6476 0.5958 0.5389 0.5389
0.0789 0.4837 0.4837 0.3980 0.3862 0.3536 0.3536 0.1661 0.1677 0.1746
0.1783 0.2013 0.2098 0.3238 0.3238 0.3007 0.3007 0.2794 0.2703 0.2543
0.2488 0.2390 0.2451 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44489890
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.09806523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97316620
PAW double counting = 61661.50446157 -60039.90490210
entropy T*S EENTRO = 0.00023047
eigenvalues EBANDS = -2575.17780174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37823177 eV
energy without entropy = -417.37846223 energy(sigma->0) = -417.37830859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5497
total energy-change (2. order) :-0.7402910E-04 (-0.2583612E-06)
number of electron 674.0000011 magnetization -0.0112470
augmentation part 200.2303127 magnetization -0.0075164
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.009910 electrons x Angstroem
Tr[quadrupol] -14314.561033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.822688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88646E-03 rms(broyden)= 0.88589E-03
rms(prec ) = 0.10894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
12.4758 10.8025 3.6854 2.2068 2.0530 2.0530 1.6136 1.1686 1.1686 1.1077
0.7828 0.7828 0.9004 0.8585 0.6364 0.6364 0.6523 0.0450 0.4657 0.4657
0.4444 0.4444 0.3728 0.3445 0.3445 0.1661 0.1675 0.1760 0.1779 0.3259
0.3121 0.2981 0.2236 0.2294 0.2836 0.2754 0.2631 0.2387 0.2507 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47502287
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.17958531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97340666
PAW double counting = 61661.53457600 -60039.93562234
entropy T*S EENTRO = 0.00023249
eigenvalues EBANDS = -2575.12611634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37830580 eV
energy without entropy = -417.37853828 energy(sigma->0) = -417.37838329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2969
total energy-change (2. order) :-0.2292780E-04 (-0.2378611E-07)
number of electron 674.0000011 magnetization -0.0056432
augmentation part 200.2303064 magnetization -0.0017895
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.009987 electrons x Angstroem
Tr[quadrupol] -14314.559379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.829103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67138E-03 rms(broyden)= 0.67069E-03
rms(prec ) = 0.73708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
12.5986 11.5751 3.6850 2.3374 2.2306 2.2306 1.6116 1.3913 0.9423 0.9423
0.8201 0.8201 0.9182 0.9015 0.8154 0.6091 0.6091 0.6033 0.0510 0.4956
0.4956 0.4328 0.4328 0.3801 0.3621 0.1661 0.1675 0.1759 0.1782 0.2133
0.3257 0.3115 0.2991 0.2342 0.2379 0.2475 0.2517 0.2609 0.2740 0.2830
0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48143767
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.17429961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97329603
PAW double counting = 61661.56703847 -60039.96822173
entropy T*S EENTRO = 0.00023027
eigenvalues EBANDS = -2575.13759000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37832872 eV
energy without entropy = -417.37855899 energy(sigma->0) = -417.37840548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3326
total energy-change (2. order) :-0.4654599E-04 (-0.3255715E-07)
number of electron 674.0000011 magnetization -0.0022311
augmentation part 200.2302749 magnetization 0.0001696
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.010049 electrons x Angstroem
Tr[quadrupol] -14314.557601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.834242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49774E-03 rms(broyden)= 0.49681E-03
rms(prec ) = 0.60559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
12.6767 11.6898 3.7111 2.4143 2.3087 2.3087 1.6042 1.6042 0.9058 0.9058
1.0176 0.8084 0.8084 0.8554 0.8554 0.6222 0.6222 0.5870 0.0553 0.5011
0.5011 0.4566 0.4490 0.4064 0.3656 0.3656 0.1662 0.1675 0.1760 0.1780
0.2058 0.3239 0.3129 0.2980 0.2303 0.2856 0.2781 0.2671 0.2395 0.2433
0.2506 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48657653
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.20023011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97338103
PAW double counting = 61661.55972551 -60039.96055081
entropy T*S EENTRO = 0.00022782
eigenvalues EBANDS = -2575.11728542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37837527 eV
energy without entropy = -417.37860309 energy(sigma->0) = -417.37845121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3546
total energy-change (2. order) :-0.5065305E-04 (-0.4738688E-07)
number of electron 674.0000011 magnetization -0.0002860
augmentation part 200.2302377 magnetization 0.0011862
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010216 electrons x Angstroem
Tr[quadrupol] -14314.554369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.817658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48976E-03 rms(broyden)= 0.48882E-03
rms(prec ) = 0.66491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
12.7488 11.6260 3.7488 2.4802 2.4034 2.4034 1.6649 1.6649 1.2305 0.9553
0.9553 0.8169 0.8169 0.8802 0.8802 0.7549 0.6068 0.6068 0.6023 0.0540
0.4861 0.4861 0.4357 0.4357 0.3753 0.3584 0.1655 0.1676 0.1760 0.1785
0.1944 0.2225 0.3236 0.3155 0.3026 0.2938 0.2835 0.2794 0.2686 0.2392
0.2471 0.2471 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46999251
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.22582735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97346617
PAW double counting = 61661.54742274 -60039.94803149
entropy T*S EENTRO = 0.00022772
eigenvalues EBANDS = -2575.07545640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37842592 eV
energy without entropy = -417.37865365 energy(sigma->0) = -417.37850183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3809
total energy-change (2. order) :-0.1141122E-03 (-0.6403041E-07)
number of electron 674.0000011 magnetization -0.0004880
augmentation part 200.2301807 magnetization 0.0001812
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.010331 electrons x Angstroem
Tr[quadrupol] -14314.548928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.796027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23687E-03 rms(broyden)= 0.23490E-03
rms(prec ) = 0.29609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
12.8869 11.5074 3.7709 2.6924 2.5514 2.5514 1.8871 1.6788 1.3896 0.9694
0.9694 0.8224 0.8224 0.8969 0.8659 0.8659 0.6475 0.6475 0.5719 0.5719
0.0540 0.4947 0.4448 0.4448 0.4244 0.3830 0.1655 0.1676 0.1915 0.1761
0.1780 0.3496 0.2204 0.3178 0.3178 0.3004 0.2882 0.2811 0.2811 0.2678
0.2394 0.2511 0.2467 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44836110
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24553720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97347815
PAW double counting = 61661.51442990 -60039.91464127
entropy T*S EENTRO = 0.00022632
eigenvalues EBANDS = -2575.03463721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37854003 eV
energy without entropy = -417.37876635 energy(sigma->0) = -417.37861547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3481
total energy-change (2. order) :-0.1181692E-03 (-0.5368478E-07)
number of electron 674.0000011 magnetization -0.0012475
augmentation part 200.2301717 magnetization -0.0007428
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.010439 electrons x Angstroem
Tr[quadrupol] -14314.543443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.773191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19344E-03 rms(broyden)= 0.19102E-03
rms(prec ) = 0.21691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
12.1815 4.6698 4.6698 3.0724 2.5643 1.7995 1.6265 1.5242 1.0232 0.6668
0.6668 0.9001 0.9001 0.6725 0.6725 0.0365 0.7293 0.6383 0.5595 0.5595
0.5612 0.4343 0.3673 0.3673 0.3622 0.1653 0.1673 0.1770 0.1862 0.3193
0.2285 0.3080 0.3002 0.2403 0.2423 0.2547 0.2547 0.2920 0.2802 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42552567
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24170922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97335764
PAW double counting = 61661.49426850 -60039.89439298
entropy T*S EENTRO = 0.00022550
eigenvalues EBANDS = -2575.01571349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37865820 eV
energy without entropy = -417.37888370 energy(sigma->0) = -417.37873337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3161
total energy-change (2. order) :-0.9120295E-04 (-0.4011854E-07)
number of electron 674.0000011 magnetization -0.0005352
augmentation part 200.2302012 magnetization 0.0000369
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.010611 electrons x Angstroem
Tr[quadrupol] -14314.537133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.722623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13877E-03 rms(broyden)= 0.13541E-03
rms(prec ) = 0.14238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
12.2047 4.9136 4.9136 2.9937 2.5259 1.9509 1.6384 1.6141 1.1627 0.6634
0.6634 0.8992 0.8992 0.7267 0.7267 0.7813 0.0364 0.6712 0.5661 0.5478
0.5478 0.4557 0.4027 0.4027 0.1652 0.1673 0.1772 0.1880 0.3597 0.3443
0.3178 0.2978 0.2978 0.2999 0.2246 0.2785 0.2641 0.2417 0.2417 0.2518
0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37495695
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.23916874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97323825
PAW double counting = 61661.48630162 -60039.88655539
entropy T*S EENTRO = 0.00022662
eigenvalues EBANDS = -2574.96752888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37874941 eV
energy without entropy = -417.37897602 energy(sigma->0) = -417.37882495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3103
total energy-change (2. order) :-0.5627360E-04 (-0.3271814E-07)
number of electron 674.0000011 magnetization -0.0003488
augmentation part 200.2301934 magnetization -0.0000064
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.010711 electrons x Angstroem
Tr[quadrupol] -14314.531847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.665515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96655E-04 rms(broyden)= 0.91762E-04
rms(prec ) = 0.10231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
12.2374 5.3358 5.3358 2.9791 2.5203 2.0203 1.8702 1.5956 1.3562 0.6636
0.6636 0.8990 0.8990 0.8362 0.7186 0.7186 0.7370 0.0369 0.6245 0.5795
0.5289 0.5289 0.4105 0.4105 0.3625 0.3625 0.1652 0.1673 0.1771 0.1855
0.2082 0.3307 0.3142 0.2979 0.2409 0.2409 0.2550 0.2550 0.2608 0.2881
0.2766 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31784963
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24581587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97322852
PAW double counting = 61661.49768327 -60039.89800850
entropy T*S EENTRO = 0.00022588
eigenvalues EBANDS = -2574.90374878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37880568 eV
energy without entropy = -417.37903156 energy(sigma->0) = -417.37888097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.4883090E-04 (-0.4236902E-07)
number of electron 674.0000011 magnetization -0.0006019
augmentation part 200.2301861 magnetization -0.0004035
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.010785 electrons x Angstroem
Tr[quadrupol] -14314.524918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.573604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74277E-04 rms(broyden)= 0.67788E-04
rms(prec ) = 0.75236E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
12.2335 5.6056 5.6056 2.9982 2.5954 2.2251 1.8761 1.6644 1.4543 0.6793
0.6793 0.9821 0.8931 0.8931 0.6932 0.6932 0.7285 0.6778 0.0378 0.5846
0.5846 0.5648 0.4806 0.4023 0.4023 0.1652 0.1673 0.1773 0.1839 0.1929
0.3599 0.3382 0.3189 0.3189 0.2394 0.2394 0.2517 0.2517 0.2587 0.2992
0.2743 0.2795 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22593827
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.25165349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97322692
PAW double counting = 61661.49271419 -60039.89303610
entropy T*S EENTRO = 0.00022651
eigenvalues EBANDS = -2574.80605098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37885451 eV
energy without entropy = -417.37908102 energy(sigma->0) = -417.37893001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.2733289E-04 (-0.1936079E-07)
number of electron 674.0000011 magnetization -0.0005184
augmentation part 200.2301866 magnetization -0.0003077
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.011016 electrons x Angstroem
Tr[quadrupol] -14314.507262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.257202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14211E-03 rms(broyden)= 0.13882E-03
rms(prec ) = 0.19433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
12.2239 6.0979 6.0979 3.3003 2.7588 2.2252 1.8776 1.7395 1.4578 1.1100
0.6610 0.6610 0.8834 0.8834 0.7661 0.7661 0.7309 0.7309 0.0227 0.6205
0.5984 0.5264 0.5264 0.4098 0.4098 0.4138 0.3614 0.1652 0.1673 0.1772
0.1856 0.1856 0.3379 0.3179 0.3179 0.2389 0.2389 0.2477 0.2568 0.2587
0.2987 0.2771 0.2810 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90953585
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24996773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97320871
PAW double counting = 61661.49306149 -60039.89340123
entropy T*S EENTRO = 0.00022674
eigenvalues EBANDS = -2574.49132585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37888184 eV
energy without entropy = -417.37910858 energy(sigma->0) = -417.37895742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2932
total energy-change (2. order) :-0.1762794E-04 (-0.2584950E-07)
number of electron 674.0000011 magnetization -0.0000102
augmentation part 200.2301788 magnetization 0.0001524
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.010915 electrons x Angstroem
Tr[quadrupol] -14314.499887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.124567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13026E-03 rms(broyden)= 0.12665E-03
rms(prec ) = 0.18402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
11.6925 6.5078 4.2857 3.3917 2.0147 1.7657 1.7657 1.6039 1.4044 1.0867
0.9806 0.8518 0.8076 0.0219 0.7149 0.6172 0.6172 0.5432 0.5432 0.5652
0.5289 0.4488 0.4488 0.3757 0.1650 0.1672 0.1867 0.1929 0.1929 0.3439
0.3300 0.3109 0.2972 0.2972 0.2322 0.2762 0.2762 0.2453 0.2508 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77690098
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24490249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97318959
PAW double counting = 61661.49569965 -60039.89601841
entropy T*S EENTRO = 0.00022549
eigenvalues EBANDS = -2574.36377446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37889947 eV
energy without entropy = -417.37912497 energy(sigma->0) = -417.37897464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.6447954E-05 (-0.8133179E-08)
number of electron 674.0000011 magnetization -0.0000102
augmentation part 200.2301788 magnetization 0.0001524
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.010831 electrons x Angstroem
Tr[quadrupol] -14314.497992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.091295 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74362975
Ewald energy TEWEN = 354601.92914687
-Hartree energ DENC = -404477.24840635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97321346
PAW double counting = 61661.49807329 -60039.89838650
entropy T*S EENTRO = 0.00022500
eigenvalues EBANDS = -2574.32703474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37890592 eV
energy without entropy = -417.37913092 energy(sigma->0) = -417.37898092
--------------------------------------------------------------------------------------------------------
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 -73.9174 2 -73.9066 3 -73.9147 4 -73.9277 5 -73.9144
6 -73.9166 7 -73.9154 8 -73.9109 9 -73.9357 10 -73.9080
11 -73.9193 12 -73.9083 13 -73.9265 14 -73.9259 15 -73.9224
16 -73.9107 17 -74.4349 18 -74.4461 19 -74.4210 20 -74.4293
21 -74.4326 22 -74.4361 23 -74.4258 24 -74.4430 25 -74.4291
26 -74.4308 27 -74.4404 28 -74.4352 29 -74.4452 30 -74.4444
31 -74.4439 32 -74.4348 33 -74.4433 34 -74.4306 35 -74.4523
36 -74.4355 37 -74.4336 38 -74.4205 39 -74.4321 40 -74.4395
41 -74.4226 42 -74.4234 43 -74.4326 44 -74.4205 45 -74.4168
46 -74.4327 47 -74.4674 48 -74.4250 49 -73.9082 50 -73.9176
51 -73.9577 52 -73.9321 53 -74.0656 54 -73.8755 55 -73.9305
56 -73.9274 57 -73.9328 58 -73.9120 59 -73.9231 60 -73.9006
61 -73.9258 62 -73.9533 63 -73.8828 64 -73.9225 65 -40.2873
66 -40.0179 67 -39.4797 68 -40.4441 69 -76.6804 70 -76.6306
71 -76.8380 72 -75.9030 73 -94.9345
E-fermi : -0.2682 XC(G=0): -5.1235 alpha+bet : -5.3837
Fermi energy: -0.2681884205
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4481 1.00000
2 -21.1446 1.00000
3 -20.8616 1.00000
4 -20.6405 1.00000
5 -12.4825 1.00000
6 -9.8657 1.00000
7 -9.6932 1.00000
8 -8.9179 1.00000
9 -8.5060 1.00000
10 -8.0321 1.00000
11 -8.0251 1.00000
12 -8.0240 1.00000
13 -8.0224 1.00000
14 -8.0211 1.00000
15 -8.0150 1.00000
16 -7.4839 1.00000
17 -7.3529 1.00000
18 -7.3046 1.00000
19 -7.1006 1.00000
20 -7.0957 1.00000
21 -7.0896 1.00000
22 -7.0256 1.00000
23 -6.9526 1.00000
24 -6.9523 1.00000
25 -6.9483 1.00000
26 -6.9361 1.00000
27 -6.9333 1.00000
28 -6.9292 1.00000
29 -6.9280 1.00000
30 -6.9235 1.00000
31 -6.9215 1.00000
32 -6.4935 1.00000
33 -6.4900 1.00000
34 -6.4885 1.00000
35 -6.3102 1.00000
36 -6.1936 1.00000
37 -6.1925 1.00000
38 -6.1873 1.00000
39 -6.1842 1.00000
40 -6.1830 1.00000
41 -6.1819 1.00000
42 -6.1796 1.00000
43 -6.1793 1.00000
44 -6.1770 1.00000
45 -6.1749 1.00000
46 -6.1736 1.00000
47 -6.1687 1.00000
48 -6.1660 1.00000
49 -6.1632 1.00000
50 -6.1032 1.00000
51 -6.0845 1.00000
52 -6.0812 1.00000
53 -6.0355 1.00000
54 -6.0260 1.00000
55 -6.0226 1.00000
56 -6.0158 1.00000
57 -6.0132 1.00000
58 -6.0101 1.00000
59 -5.9686 1.00000
60 -5.8513 1.00000
61 -5.8317 1.00000
62 -5.8260 1.00000
63 -5.8237 1.00000
64 -5.8113 1.00000
65 -5.7671 1.00000
66 -5.7042 1.00000
67 -5.7007 1.00000
68 -5.7001 1.00000
69 -5.6969 1.00000
70 -5.6908 1.00000
71 -5.6885 1.00000
72 -5.6205 1.00000
73 -5.3585 1.00000
74 -5.3515 1.00000
75 -5.3486 1.00000
76 -5.3469 1.00000
77 -5.3442 1.00000
78 -5.3354 1.00000
79 -5.2647 1.00000
80 -5.2513 1.00000
81 -5.2382 1.00000
82 -5.1986 1.00000
83 -5.1931 1.00000
84 -5.1855 1.00000
85 -5.1848 1.00000
86 -5.1796 1.00000
87 -5.1765 1.00000
88 -5.1512 1.00000
89 -5.1460 1.00000
90 -5.1450 1.00000
91 -5.1411 1.00000
92 -5.1391 1.00000
93 -5.1344 1.00000
94 -4.8656 1.00000
95 -4.7536 1.00000
96 -4.7485 1.00000
97 -4.7343 1.00000
98 -4.7302 1.00000
99 -4.7258 1.00000
100 -4.7227 1.00000
101 -4.6893 1.00000
102 -4.6855 1.00000
103 -4.6842 1.00000
104 -4.6797 1.00000
105 -4.6748 1.00000
106 -4.6739 1.00000
107 -4.6737 1.00000
108 -4.6701 1.00000
109 -4.6667 1.00000
110 -4.6656 1.00000
111 -4.6602 1.00000
112 -4.6388 1.00000
113 -4.5514 1.00000
114 -4.5489 1.00000
115 -4.5442 1.00000
116 -4.5415 1.00000
117 -4.5377 1.00000
118 -4.5325 1.00000
119 -4.2915 1.00000
120 -4.2639 1.00000
121 -4.2616 1.00000
122 -4.2546 1.00000
123 -4.2517 1.00000
124 -4.2444 1.00000
125 -4.2371 1.00000
126 -4.2361 1.00000
127 -4.2284 1.00000
128 -4.1783 1.00000
129 -4.1726 1.00000
130 -4.1548 1.00000
131 -4.1285 1.00000
132 -4.1135 1.00000
133 -4.1081 1.00000
134 -4.0938 1.00000
135 -4.0910 1.00000
136 -4.0882 1.00000
137 -4.0854 1.00000
138 -3.9765 1.00000
139 -3.9592 1.00000
140 -3.9553 1.00000
141 -3.9527 1.00000
142 -3.9475 1.00000
143 -3.9416 1.00000
144 -3.9333 1.00000
145 -3.9294 1.00000
146 -3.9249 1.00000
147 -3.8597 1.00000
148 -3.8183 1.00000
149 -3.8150 1.00000
150 -3.7285 1.00000
151 -3.7215 1.00000
152 -3.7192 1.00000
153 -3.7127 1.00000
154 -3.7061 1.00000
155 -3.6984 1.00000
156 -3.6347 1.00000
157 -3.6222 1.00000
158 -3.6129 1.00000
159 -3.5874 1.00000
160 -3.4784 1.00000
161 -3.4687 1.00000
162 -3.4622 1.00000
163 -3.4601 1.00000
164 -3.4560 1.00000
165 -3.4521 1.00000
166 -3.4144 1.00000
167 -3.3623 1.00000
168 -3.3592 1.00000
169 -3.3585 1.00000
170 -3.3482 1.00000
171 -3.3435 1.00000
172 -3.3383 1.00000
173 -3.3346 1.00000
174 -3.3086 1.00000
175 -3.2999 1.00000
176 -3.2941 1.00000
177 -3.2818 1.00000
178 -3.2730 1.00000
179 -3.2711 1.00000
180 -3.2687 1.00000
181 -3.2653 1.00000
182 -3.2632 1.00000
183 -3.2599 1.00000
184 -3.2568 1.00000
185 -3.2521 1.00000
186 -3.2502 1.00000
187 -3.2469 1.00000
188 -3.2427 1.00000
189 -3.2412 1.00000
190 -3.2374 1.00000
191 -3.2339 1.00000
192 -3.2306 1.00000
193 -3.2276 1.00000
194 -3.2231 1.00000
195 -3.1396 1.00000
196 -3.1314 1.00000
197 -3.1263 1.00000
198 -3.1193 1.00000
199 -3.1166 1.00000
200 -3.0994 1.00000
201 -3.0761 1.00000
202 -3.0756 1.00000
203 -3.0593 1.00000
204 -3.0529 1.00000
205 -3.0476 1.00000
206 -3.0308 1.00000
207 -3.0016 1.00000
208 -2.9783 1.00000
209 -2.9673 1.00000
210 -2.9594 1.00000
211 -2.9514 1.00000
212 -2.9437 1.00000
213 -2.9310 1.00000
214 -2.9294 1.00000
215 -2.8974 1.00000
216 -2.8061 1.00000
217 -2.5811 1.00000
218 -2.5662 1.00000
219 -2.5611 1.00000
220 -2.5527 1.00000
221 -2.5502 1.00000
222 -2.5441 1.00000
223 -2.5407 1.00000
224 -2.4999 1.00000
225 -2.4985 1.00000
226 -2.4913 1.00000
227 -2.4898 1.00000
228 -2.4845 1.00000
229 -2.4775 1.00000
230 -2.4337 1.00000
231 -2.4271 1.00000
232 -2.4204 1.00000
233 -2.3831 1.00000
234 -2.3713 1.00000
235 -2.3595 1.00000
236 -2.2912 1.00000
237 -2.2868 1.00000
238 -2.2844 1.00000
239 -2.2779 1.00000
240 -2.2743 1.00000
241 -2.2668 1.00000
242 -2.2655 1.00000
243 -2.2037 1.00000
244 -2.1972 1.00000
245 -2.1944 1.00000
246 -2.1850 1.00000
247 -2.1373 1.00000
248 -2.0697 1.00000
249 -1.9212 1.00000
250 -1.9059 1.00000
251 -1.9032 1.00000
252 -1.8903 1.00000
253 -1.8884 1.00000
254 -1.8868 1.00000
255 -1.8597 1.00000
256 -1.8304 1.00000
257 -1.8285 1.00000
258 -1.8225 1.00000
259 -1.8120 1.00000
260 -1.8097 1.00000
261 -1.8072 1.00000
262 -1.8058 1.00000
263 -1.7870 1.00000
264 -1.7818 1.00000
265 -1.7772 1.00000
266 -1.7759 1.00000
267 -1.7744 1.00000
268 -1.7664 1.00000
269 -1.6146 1.00000
270 -1.6090 1.00000
271 -1.6050 1.00000
272 -1.5971 1.00000
273 -1.5897 1.00000
274 -1.5849 1.00000
275 -1.5521 1.00000
276 -1.5409 1.00000
277 -1.5384 1.00000
278 -1.5346 1.00000
279 -1.5265 1.00000
280 -1.5074 1.00000
281 -1.4951 1.00000
282 -1.4857 1.00000
283 -1.4812 1.00000
284 -1.4732 1.00000
285 -1.4681 1.00000
286 -1.4541 1.00000
287 -1.4396 1.00000
288 -1.3463 1.00000
289 -1.3342 1.00000
290 -1.3281 1.00000
291 -1.3229 1.00000
292 -1.3161 1.00000
293 -1.3102 1.00000
294 -1.3012 1.00000
295 -1.2159 1.00000
296 -1.2115 1.00000
297 -1.2054 1.00000
298 -1.0415 1.00000
299 -1.0157 1.00000
300 -1.0062 1.00000
301 -0.8176 1.00000
302 -0.8060 1.00000
303 -0.8039 1.00000
304 -0.8002 1.00000
305 -0.7956 1.00000
306 -0.7946 1.00000
307 -0.7379 1.00000
308 -0.7327 1.00000
309 -0.6684 1.00000
310 -0.6201 1.00000
311 -0.6106 1.00000
312 -0.6036 1.00000
313 -0.5979 1.00000
314 -0.5838 1.00000
315 -0.5414 1.00000
316 -0.4874 1.00000
317 -0.4766 1.00000
318 -0.4424 1.00000
319 -0.4024 1.00049
320 -0.3998 1.00063
321 -0.3964 1.00086
322 -0.3010 0.94352
323 -0.2777 0.65713
324 -0.2446 0.14596
325 -0.2403 0.09942
326 -0.2349 0.05288
327 -0.2324 0.03490
328 -0.2309 0.02536
329 -0.2277 0.00743
330 -0.2235 -0.01021
331 -0.2213 -0.01730
332 -0.2131 -0.03268
333 -0.2118 -0.03379
334 -0.2069 -0.03546
335 -0.1960 -0.03009
336 -0.1668 -0.00730
337 -0.1650 -0.00648
338 -0.1594 -0.00434
339 -0.0344 -0.00000
340 -0.0151 -0.00000
341 -0.0008 -0.00000
342 0.0020 -0.00000
343 0.0117 -0.00000
344 0.0150 -0.00000
345 0.0159 -0.00000
346 0.0205 -0.00000
347 0.0272 -0.00000
348 0.0316 -0.00000
349 0.0364 -0.00000
350 0.0374 -0.00000
351 0.0451 -0.00000
352 0.0494 -0.00000
353 0.1441 -0.00000
354 0.3144 -0.00000
355 0.3190 -0.00000
356 0.3229 -0.00000
357 0.3452 -0.00000
358 0.3455 -0.00000
359 0.3483 -0.00000
360 0.4190 -0.00000
361 0.6717 -0.00000
362 0.6930 -0.00000
363 0.7288 -0.00000
364 1.7981 0.00000
365 1.8007 0.00000
366 1.8032 0.00000
367 1.8037 0.00000
368 1.8047 0.00000
369 1.8060 0.00000
370 2.0194 0.00000
371 2.0524 0.00000
372 2.1010 0.00000
373 2.1135 0.00000
374 2.1187 0.00000
375 2.1295 0.00000
376 2.1403 0.00000
377 2.1676 0.00000
378 2.2431 0.00000
379 2.3197 0.00000
380 2.3298 0.00000
381 2.3371 0.00000
382 2.3403 0.00000
383 2.3473 0.00000
384 2.4063 0.00000
385 2.4642 0.00000
386 2.4725 0.00000
387 2.4935 0.00000
388 2.8043 0.00000
389 2.8108 0.00000
390 2.8247 0.00000
391 3.3081 0.00000
392 3.4166 0.00000
393 3.4352 0.00000
394 3.4536 0.00000
395 3.4823 0.00000
396 3.5217 0.00000
397 3.7683 0.00000
398 4.2649 0.00000
399 4.4043 0.00000
400 4.4315 0.00000
401 4.4427 0.00000
402 4.4807 0.00000
403 4.5332 0.00000
404 4.8501 0.00000
405 5.0565 0.00000
406 5.2067 0.00000
407 5.2508 0.00000
408 5.2785 0.00000
409 5.3135 0.00000
410 5.3440 0.00000
411 5.3521 0.00000
412 5.3951 0.00000
413 5.5812 0.00000
414 5.6984 0.00000
415 5.7373 0.00000
416 5.7766 0.00000
417 5.8289 0.00000
418 5.8566 0.00000
419 5.8898 0.00000
420 5.8963 0.00000
421 6.0559 0.00000
422 6.1621 0.00000
423 6.2345 0.00000
424 6.3241 0.00000
425 6.3639 0.00000
426 6.3861 0.00000
427 6.3943 0.00000
428 6.4194 0.00000
429 6.4940 0.00000
430 6.5684 0.00000
431 6.7341 0.00000
432 6.7694 0.00000
433 6.8323 0.00000
434 6.8552 0.00000
435 6.8873 0.00000
436 7.0084 0.00000
437 7.0331 0.00000
438 7.0684 0.00000
439 7.1075 0.00000
440 7.1258 0.00000
441 7.2258 0.00000
442 7.2653 0.00000
443 7.3315 0.00000
444 7.3649 0.00000
445 7.3908 0.00000
446 7.4096 0.00000
447 7.4529 0.00000
448 7.4894 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4480 1.00000
2 -21.1447 1.00000
3 -20.8615 1.00000
4 -20.6404 1.00000
5 -12.4824 1.00000
6 -9.6993 1.00000
7 -9.6159 1.00000
8 -8.9428 1.00000
9 -8.9152 1.00000
10 -8.3309 1.00000
11 -8.3274 1.00000
12 -8.2667 1.00000
13 -7.6382 1.00000
14 -7.4462 1.00000
15 -7.4377 1.00000
16 -7.4114 1.00000
17 -7.3108 1.00000
18 -7.1420 1.00000
19 -7.1139 1.00000
20 -7.1037 1.00000
21 -7.0928 1.00000
22 -7.0846 1.00000
23 -6.9876 1.00000
24 -6.9246 1.00000
25 -6.9201 1.00000
26 -6.8677 1.00000
27 -6.7673 1.00000
28 -6.7649 1.00000
29 -6.7301 1.00000
30 -6.6998 1.00000
31 -6.6974 1.00000
32 -6.6007 1.00000
33 -6.5944 1.00000
34 -6.5699 1.00000
35 -6.4900 1.00000
36 -6.4847 1.00000
37 -6.4765 1.00000
38 -6.3801 1.00000
39 -6.3672 1.00000
40 -6.3645 1.00000
41 -6.3414 1.00000
42 -6.3355 1.00000
43 -6.2626 1.00000
44 -6.2290 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74093
E6 (eV) : -19.9584
E8 (eV) : -17.7825
% 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 390045.31562389663.25584************ -272.36153 -228.15790 -5.91480
Hartree400317.93209399999.43830************ -196.32215 -186.60659 21.90451
E(xc) -2991.42836 -2991.50064 -3009.49946 -0.29737 -0.20813 -0.10805
Local ************************808799.74477 453.27727 417.13330 -20.02173
n-local 306.81579 300.28157 240.42694 0.95695 2.56585 1.89980
augment 3337.05259 3339.11601 3449.08937 0.40547 -1.60520 -0.72026
Kinetic 9878.79736 9870.45914 10136.87737 14.72676 -0.96460 3.23830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71811 -39.64709 -26.82378 0.02333 0.01829 -0.01357
-------------------------------------------------------------------------------------
Total -66.66402 -66.42900 -3.48088 0.40873 2.17500 0.26420
in kB -34.53577 -34.41401 -1.80329 0.21174 1.12678 0.13687
external pressure = -23.58 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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0.712E-01 -.636E+00 0.288E+04 -.834E-01 0.646E+00 -.288E+04 0.125E-01 -.573E-02 -.107E+01 -.862E-04 0.126E-03 -.346E-02
-.191E+00 -.153E+01 0.107E+04 0.178E+00 0.156E+01 -.107E+04 0.176E-01 -.323E-01 -.355E+00 -.323E-03 -.163E-03 -.121E-01
-.262E+01 0.867E+00 0.107E+04 0.260E+01 -.831E+00 -.107E+04 0.397E-01 -.496E-01 -.454E+00 -.230E-03 0.664E-04 -.122E-01
-.245E+01 -.193E+01 0.107E+04 0.244E+01 0.199E+01 -.107E+04 0.112E-01 -.611E-01 -.355E+00 -.260E-03 -.106E-03 -.119E-01
0.345E+01 0.829E+00 0.108E+04 -.344E+01 -.786E+00 -.108E+04 -.258E-02 -.570E-01 -.314E+00 0.436E-05 -.188E-03 -.122E-01
-.603E+00 0.109E+01 0.106E+04 0.586E+00 -.110E+01 -.106E+04 0.228E-01 0.142E-01 -.369E+00 -.285E-03 -.152E-04 -.119E-01
0.254E+01 0.300E+01 0.108E+04 -.252E+01 -.302E+01 -.107E+04 -.228E-01 0.291E-01 -.343E+00 -.670E-05 0.157E-04 -.120E-01
0.960E+00 -.203E+01 0.107E+04 -.932E+00 0.203E+01 -.107E+04 -.339E-01 0.202E-01 -.376E+00 0.970E-04 -.203E-03 -.120E-01
0.130E+01 0.182E+01 0.107E+04 -.125E+01 -.184E+01 -.107E+04 -.438E-01 0.262E-01 -.398E+00 0.739E-04 0.568E-04 -.122E-01
-.305E+01 0.756E+00 0.107E+04 0.303E+01 -.690E+00 -.107E+04 0.113E-01 -.689E-01 -.444E+00 0.295E-04 0.185E-03 -.120E-01
-.107E+00 -.547E+01 0.106E+04 0.122E+00 0.550E+01 -.106E+04 -.228E-01 -.329E-01 -.368E+00 0.366E-03 -.140E-03 -.122E-01
0.206E+01 0.115E+01 0.108E+04 -.204E+01 -.115E+01 -.108E+04 -.311E-01 -.155E-01 -.346E+00 0.194E-03 -.475E-04 -.122E-01
0.263E+01 -.501E+01 0.107E+04 -.261E+01 0.503E+01 -.106E+04 -.140E-01 -.210E-01 -.367E+00 0.219E-03 -.192E-03 -.124E-01
-.262E+01 0.372E+01 0.107E+04 0.264E+01 -.372E+01 -.107E+04 -.156E-01 -.897E-02 -.389E+00 -.549E-04 0.265E-03 -.122E-01
-.669E+00 0.866E+00 0.106E+04 0.651E+00 -.885E+00 -.106E+04 0.201E-01 0.865E-02 -.421E+00 -.445E-04 0.206E-03 -.121E-01
-.806E+00 0.464E+01 0.107E+04 0.761E+00 -.464E+01 -.107E+04 0.305E-01 0.294E-02 -.419E+00 -.141E-04 0.240E-03 -.120E-01
0.531E+00 -.224E+01 0.105E+04 -.510E+00 0.211E+01 -.105E+04 -.265E-01 0.118E+00 -.530E+00 0.232E-03 0.145E-04 -.123E-01
0.978E+01 0.166E+02 -.736E+03 -.972E+01 -.167E+02 0.736E+03 -.736E-01 0.718E-02 0.367E+00 0.100E-03 -.620E-04 -.123E-01
0.152E+02 -.453E+01 -.730E+03 -.152E+02 0.453E+01 0.730E+03 0.142E-01 0.328E-02 0.414E+00 0.736E-04 -.271E-03 -.123E-01
0.831E+01 0.892E+01 -.750E+03 -.841E+01 -.892E+01 0.750E+03 0.123E+00 0.861E-03 0.501E+00 0.413E-04 -.716E-04 -.123E-01
0.702E+00 -.310E+01 -.760E+03 -.736E+00 0.306E+01 0.759E+03 0.492E-01 0.399E-01 0.456E+00 -.327E-03 -.910E-04 -.121E-01
0.350E+01 0.137E+02 -.773E+03 -.347E+01 -.137E+02 0.773E+03 -.357E-01 -.179E-01 0.418E+00 -.217E-03 0.137E-03 -.121E-01
-.476E+01 -.624E+01 -.775E+03 0.475E+01 0.622E+01 0.775E+03 0.454E-02 0.102E-01 0.446E+00 -.446E-03 -.738E-04 -.121E-01
0.236E+01 0.468E+01 -.775E+03 -.236E+01 -.468E+01 0.775E+03 -.333E-02 0.294E-02 0.427E+00 0.367E-05 -.186E-03 -.122E-01
0.655E+01 -.506E+01 -.769E+03 -.653E+01 0.513E+01 0.769E+03 -.223E-01 -.893E-01 0.407E+00 -.248E-03 0.272E-04 -.121E-01
-.160E+02 -.686E+01 -.751E+03 0.160E+02 0.682E+01 0.751E+03 -.280E-01 0.435E-01 0.405E+00 -.167E-03 0.140E-03 -.121E-01
-.688E+01 0.142E+02 -.746E+03 0.701E+01 -.142E+02 0.745E+03 -.148E+00 -.797E-02 0.488E+00 0.583E-05 0.269E-03 -.121E-01
-.971E+00 -.720E+01 -.726E+03 0.899E+00 0.720E+01 0.726E+03 0.629E-01 0.186E-01 0.285E+00 0.420E-03 -.448E-04 -.123E-01
-.113E+02 0.592E+01 -.773E+03 0.113E+02 -.596E+01 0.773E+03 0.632E-01 0.262E-01 0.373E+00 -.150E-03 0.228E-03 -.120E-01
-.621E+01 -.165E+02 -.758E+03 0.622E+01 0.165E+02 0.758E+03 -.106E-01 -.673E-01 0.428E+00 0.298E-03 -.187E-03 -.123E-01
-.200E+01 -.252E+01 -.781E+03 0.196E+01 0.252E+01 0.780E+03 0.264E-01 0.666E-02 0.433E+00 0.258E-03 -.436E-04 -.122E-01
0.500E+01 -.196E+02 -.785E+03 -.499E+01 0.194E+02 0.785E+03 -.930E-02 0.205E+00 0.444E-01 0.392E-03 -.573E-04 -.122E-01
-.346E+01 0.710E+01 -.779E+03 0.348E+01 -.708E+01 0.778E+03 -.358E-01 -.425E-01 0.425E+00 -.449E-04 0.281E-03 -.121E-01
0.168E+02 0.581E+02 -.244E+04 -.164E+02 -.586E+02 0.244E+04 -.360E+00 0.452E+00 0.690E+00 0.272E-03 0.111E-03 -.372E-02
0.291E+02 0.554E+02 -.260E+04 -.290E+02 -.555E+02 0.260E+04 -.387E-01 0.153E+00 0.967E+00 -.704E-05 0.153E-04 -.366E-02
0.680E+02 0.527E+02 -.249E+04 -.685E+02 -.537E+02 0.249E+04 0.505E+00 0.923E+00 0.197E+01 0.146E-04 -.771E-04 -.387E-02
-.717E+01 0.694E+02 -.258E+04 0.721E+01 -.694E+02 0.258E+04 -.563E-01 -.187E-01 0.760E+00 -.230E-04 0.321E-03 -.354E-02
0.266E+02 -.813E+02 -.244E+04 -.261E+02 0.821E+02 0.244E+04 -.563E+00 -.878E+00 0.265E+01 0.293E-03 -.181E-03 -.344E-02
0.146E+02 -.230E+02 -.262E+04 -.147E+02 0.232E+02 0.262E+04 0.958E-01 -.178E+00 0.908E+00 -.120E-04 0.593E-04 -.341E-02
0.505E+02 -.212E+02 -.256E+04 -.510E+02 0.215E+02 0.256E+04 0.512E+00 -.245E+00 0.131E+01 -.245E-03 -.173E-03 -.368E-02
0.752E+01 0.785E+01 -.263E+04 -.756E+01 -.779E+01 0.263E+04 0.424E-01 -.733E-01 0.973E+00 -.287E-03 -.672E-04 -.360E-02
0.848E+01 0.104E+02 -.263E+04 -.854E+01 -.106E+02 0.263E+04 0.678E-01 0.154E+00 0.963E+00 0.818E-04 0.189E-04 -.368E-02
-.111E+02 0.121E+02 -.261E+04 0.109E+02 -.121E+02 0.261E+04 0.173E+00 -.221E-02 0.959E+00 -.237E-03 0.106E-03 -.356E-02
-.310E+02 0.186E+02 -.262E+04 0.310E+02 -.186E+02 0.262E+04 0.157E-01 0.319E-03 0.926E+00 -.529E-04 0.317E-03 -.351E-02
-.798E+02 0.239E+02 -.253E+04 0.798E+02 -.240E+02 0.253E+04 -.983E-02 0.956E-01 0.385E+00 -.535E-04 0.272E-03 -.350E-02
-.168E+02 -.308E+02 -.262E+04 0.168E+02 0.308E+02 0.262E+04 -.441E-01 -.865E-02 0.101E+01 -.348E-05 -.263E-03 -.380E-02
-.418E+02 -.759E+02 -.246E+04 0.420E+02 0.759E+02 0.246E+04 -.306E+00 0.484E-01 0.540E+00 0.257E-03 -.160E-03 -.387E-02
-.494E+01 -.572E+02 -.261E+04 0.505E+01 0.574E+02 0.261E+04 -.115E+00 -.255E+00 0.101E+01 0.299E-03 -.165E-03 -.358E-02
-.455E+02 -.291E+02 -.260E+04 0.454E+02 0.291E+02 0.260E+04 0.353E-01 -.231E-01 0.986E+00 -.313E-03 -.136E-03 -.364E-02
-.854E+01 0.270E+02 -.216E+03 0.797E+01 -.273E+02 0.209E+03 0.894E+00 -.388E+00 0.731E+01 -.143E-05 0.135E-04 0.373E-03
-.204E+02 0.306E+01 -.229E+03 0.210E+02 -.497E+01 0.222E+03 -.684E+00 0.159E+01 0.666E+01 0.118E-04 -.117E-04 0.335E-03
-.108E+02 0.438E+02 -.319E+03 0.151E+02 -.482E+02 0.323E+03 -.444E+01 0.461E+01 -.376E+01 0.509E-04 -.402E-04 0.402E-03
0.248E+02 -.867E+02 -.347E+03 -.254E+02 0.945E+02 0.352E+03 0.500E+00 -.734E+01 -.453E+01 0.111E-04 0.294E-04 0.405E-03
-.112E+03 -.245E+03 -.169E+04 0.116E+03 0.282E+03 0.170E+04 -.309E+01 -.357E+02 -.698E+01 0.563E-04 -.215E-04 0.219E-02
0.157E+03 -.220E+02 -.181E+04 -.179E+03 0.749E+01 0.178E+04 0.223E+02 0.142E+02 0.316E+02 0.266E-04 -.159E-03 0.232E-02
-.185E+03 0.249E+03 -.170E+04 0.208E+03 -.278E+03 0.172E+04 -.233E+02 0.292E+02 -.240E+02 -.107E-04 0.173E-04 0.218E-02
0.271E+03 0.812E+02 -.170E+04 -.319E+03 -.893E+02 0.171E+04 0.469E+02 0.752E+01 -.573E+01 0.271E-04 -.641E-04 0.226E-02
-.138E+03 -.500E+02 -.181E+04 0.140E+03 0.556E+02 0.183E+04 -.483E+00 -.505E+01 -.182E+02 0.168E-04 -.272E-04 0.219E-02
-----------------------------------------------------------------------------------------------
-.385E+02 -.855E+01 0.176E+02 -.142E-12 0.121E-12 -.182E-11 0.385E+02 0.855E+01 -.172E+02 0.165E-03 -.274E-03 -.490E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99558 6.36400 0.02660 0.003923 0.003445 -0.010009
9.61244 8.76595 0.02054 0.006298 -0.001601 0.003845
8.22726 6.36591 0.03263 0.002410 -0.001884 -0.009755
6.83965 8.76461 0.03851 0.003909 0.001841 -0.002197
12.37980 3.96321 0.02766 0.003672 -0.000257 -0.014110
10.99863 1.56052 0.03513 -0.004990 0.002831 -0.011010
9.61245 3.96436 0.03195 0.002278 -0.002749 -0.007735
2.68205 1.56165 0.01962 -0.000644 0.001765 -0.002682
15.15605 8.76517 0.04332 -0.001002 -0.000153 -0.006972
13.76684 6.36676 0.02530 0.004073 0.000085 -0.008588
12.38150 8.76535 0.02839 0.000222 0.001450 -0.001730
5.45547 6.36528 0.03131 -0.002419 0.001566 -0.018672
8.22586 1.56244 0.03193 0.003274 -0.001286 -0.006265
6.84287 3.96276 0.03356 -0.000821 0.002227 -0.019209
5.45416 1.56116 0.02815 0.006833 0.002376 -0.010082
4.06817 3.96263 0.02301 0.000224 0.003846 -0.024026
12.38097 7.16037 2.32097 0.004464 -0.007510 -0.001184
10.99298 4.75663 2.32816 0.020836 -0.013323 -0.015377
9.61149 7.16277 2.32281 0.000305 -0.006921 -0.009135
13.76523 4.75898 2.30842 0.000486 -0.014021 -0.010663
10.99643 9.55861 2.32623 0.005276 0.004523 -0.000217
4.06711 2.35525 2.31409 -0.010392 0.003582 -0.018463
8.22864 9.55850 2.32244 -0.005678 0.014747 -0.016930
12.38018 2.35018 2.32104 0.008390 0.006271 0.007138
8.22659 4.75937 2.32853 -0.010517 -0.002382 -0.017322
6.83757 7.15715 2.33354 -0.007231 -0.001579 -0.018261
5.45391 4.75685 2.31636 -0.013586 -0.011650 -0.013962
15.15628 7.15739 2.32990 -0.000155 -0.007087 -0.004781
9.61350 2.35276 2.32819 0.002016 -0.005843 -0.000892
13.76727 9.55879 2.33102 0.002751 -0.010585 0.002407
6.84215 2.35582 2.32624 -0.015123 0.001251 -0.006818
16.54153 9.54687 2.34627 -0.004694 -0.008575 0.000998
5.45569 3.14228 4.56747 -0.005637 -0.001096 0.020707
4.05936 5.54468 4.55563 0.008912 0.001073 0.049480
2.66264 3.14275 4.55855 0.017032 0.004058 0.021885
12.37286 5.54640 4.57057 0.014420 -0.006383 0.007622
6.84311 0.75329 4.58783 0.000182 -0.006420 0.016817
10.99589 7.95190 4.58340 -0.008407 -0.010205 0.019212
4.06493 0.75263 4.58186 -0.001849 -0.004759 0.004014
13.76702 7.95940 4.58159 -0.000077 -0.016477 0.019555
9.61281 5.54676 4.58347 -0.020224 -0.003377 0.005048
8.23903 3.14627 4.58513 -0.025836 0.004791 0.005997
6.83533 5.54396 4.57450 -0.008311 0.016281 0.058674
10.98978 3.14380 4.59182 0.006875 -0.006825 0.013928
8.22441 7.96031 4.57855 -0.001183 -0.026885 0.027347
1.28958 0.74368 4.58918 -0.014119 0.008890 0.009264
5.45270 7.93440 4.61909 0.000218 -0.038371 0.046844
9.61347 0.74647 4.59568 -0.007877 -0.017428 0.018711
6.84794 3.91448 6.86165 0.002527 0.015946 0.028075
5.44898 1.53116 6.88663 0.005497 0.017253 -0.041429
4.03524 3.90690 6.81195 0.028298 -0.007457 0.011183
8.22648 1.53760 6.90192 -0.022921 -0.002388 -0.021632
5.44750 6.31874 6.88403 -0.032673 -0.023300 0.077029
15.14305 8.74684 6.90265 0.002912 -0.016053 -0.032209
13.73902 6.34827 6.83802 0.013317 -0.024161 0.007136
12.37488 8.74817 6.88944 0.004711 -0.011024 -0.021366
2.66768 1.53024 6.88301 0.008026 0.015911 -0.025809
12.36507 3.94045 6.88323 0.003163 -0.010133 -0.041530
10.99024 1.54099 6.89917 -0.011690 -0.005679 -0.018395
9.60935 3.93925 6.91771 -0.027429 0.000121 -0.031877
9.60911 8.74491 6.88761 -0.022674 -0.019973 -0.032819
8.23446 6.35152 6.84938 -0.039305 -0.063440 0.051134
6.83958 8.74909 6.90120 -0.001788 -0.036826 -0.040358
10.98847 6.34523 6.88975 0.002765 -0.013043 -0.047979
8.43673 3.37034 9.51616 0.323278 -0.712479 0.221201
8.11087 5.35011 8.91965 -0.069698 -0.322942 0.009395
5.48420 4.87365 9.62235 -0.134268 0.223687 0.052757
4.82847 6.28431 9.62374 -0.102796 0.493122 0.398777
8.02030 5.62482 9.88358 0.236126 0.664171 0.532627
4.86932 5.47253 9.10515 0.166367 -0.295538 -0.186062
8.57986 3.29074 10.50565 -0.581707 0.335005 -0.709839
6.31008 4.35793 11.09940 -0.486623 -0.548842 -0.223945
7.75284 4.58300 11.09856 0.778076 0.496793 0.013490
-----------------------------------------------------------------------------------
total drift: -0.000456 -0.000248 -0.003937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1198396666 eV
energy without entropy= -455.1200646648 energy(sigma->0) = -455.11991467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.793
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
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 7.792
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 0.273 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 0.365 0.273 7.198 7.836
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 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 7.794
53 0.355 0.221 7.192 7.767
54 0.374 0.211 7.208 7.793
55 0.375 0.214 7.210 7.799
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 0.223 7.212 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.135 0.612 0.337 2.084
66 1.121 0.652 0.326 2.099
67 1.128 0.663 0.336 2.127
68 1.190 0.642 0.362 2.195
69 0.149 0.638 0.000 0.787
70 0.147 0.641 0.000 0.788
71 0.152 0.629 0.000 0.781
72 0.153 0.630 0.000 0.783
73 0.520 0.672 0.102 1.294
--------------------------------------------------
tot 29.38 21.39 462.30 513.06
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): 6055.926
User time (sec): 4810.235
System time (sec): 1245.691
Elapsed time (sec): 6066.688
Maximum memory used (kb): 217464.
Average memory used (kb): N/A
Minor page faults: 222741
Major page faults: 0
Voluntary context switches: 3183