./iterations/neb0_image04_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 08:42:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 22 2.80 23 2.80
24 2.80
9 0.910 0.913 0.001- 4 2.77 6 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 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.662 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
18 2.77 16 2.79 5 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 45 2.78
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 46 2.77 29 2.77 22 2.77 20 2.77 44 2.77 18 2.78
32 2.78 6 2.80 5 2.80 8 2.80
25 0.494 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 31 2.77 20 2.77
22 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 30 2.77 21 2.77 25 2.77
29 2.77 14 2.80 15 2.80 13 2.80
32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.78 33 2.78 40 2.78
43 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 20 2.77 41 2.77 55 2.77 17 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 61 2.80 56 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.77
19 2.78 62 2.79 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 48 2.77 41 2.77 29 2.77 36 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 46 2.77 47 2.77 43 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 45 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 46 2.78 63 2.78
28 2.78 48 2.79 54 2.79 32 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 44 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.79 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.81
53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.31 64 2.76 61 2.76 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79
43 2.79 45 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.603 0.338 0.326- 71 0.98 66 2.24
66 0.452 0.561 0.309- 69 0.97 65 2.24 62 2.31
67 0.243 0.504 0.328- 70 1.00 68 1.57
68 0.115 0.657 0.328- 70 0.97 67 1.57 53 2.69
69 0.427 0.596 0.340- 66 0.97
70 0.156 0.568 0.311- 68 0.97 67 1.00
71 0.594 0.344 0.360- 65 0.98
72 0.346 0.447 0.380-
73 0.460 0.481 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)
0.660172010 0.662534050 0.001135870
0.410318040 0.912634870 0.000991530
0.410390120 0.662594370 0.001294460
0.160248760 0.912563600 0.001334040
0.910236250 0.412446480 0.001212640
0.910455200 0.162436050 0.001218650
0.660327210 0.412595630 0.001180870
0.160186450 0.162575320 0.000937940
0.910358910 0.912577090 0.001465430
0.910098820 0.662639420 0.001172270
0.660123810 0.912604760 0.001198420
0.160396010 0.662497620 0.001237100
0.660299400 0.162498880 0.001183450
0.410429090 0.412512630 0.001382240
0.410338770 0.162428070 0.001226690
0.160361110 0.412414690 0.001207460
0.743659790 0.745576480 0.080098500
0.743546120 0.495486570 0.080245350
0.493491520 0.745823540 0.080180810
0.993742110 0.495592240 0.079948660
0.493730660 0.995514680 0.080211800
0.243846560 0.245459280 0.080057680
0.243894070 0.995595430 0.079987050
0.993997840 0.245285750 0.080192060
0.493502820 0.495801360 0.080383040
0.243639260 0.745381970 0.080456630
0.243797070 0.495566510 0.080239760
0.994154400 0.745306630 0.080359910
0.744009630 0.245394010 0.080153050
0.743717200 0.995524180 0.080259860
0.493680600 0.245599800 0.080287100
0.994413160 0.994426200 0.080678500
0.328116780 0.328036320 0.157818600
0.077059950 0.577909040 0.157444350
0.076684600 0.327788510 0.157471740
0.826926290 0.577806500 0.157575610
0.577582780 0.078647540 0.157952170
0.577391930 0.828097490 0.157865790
0.327279190 0.078269070 0.157803950
0.826982910 0.828950940 0.157795460
0.577353160 0.577825620 0.158120020
0.578277400 0.328161580 0.158022700
0.327624960 0.578007100 0.158139290
0.826926270 0.328151500 0.158107950
0.327395040 0.828355720 0.157910140
0.077087240 0.078009120 0.157849660
0.078388040 0.826443790 0.159079840
0.827553320 0.078242560 0.158005000
0.413784200 0.408147440 0.236885910
0.411730420 0.159843520 0.237011510
0.160609810 0.406636010 0.235017000
0.661236780 0.160608560 0.237529710
0.161652260 0.658682990 0.236857690
0.909753980 0.911758830 0.237247750
0.908047710 0.661602990 0.235699070
0.660209610 0.911425970 0.236964680
0.161007660 0.159588880 0.236932120
0.909938550 0.410544040 0.237038580
0.910683370 0.160787800 0.237105890
0.661378640 0.410202350 0.238188730
0.411141890 0.910371510 0.236935730
0.411873520 0.660669890 0.236877120
0.161418640 0.911352610 0.237150720
0.660538460 0.660583030 0.237044450
0.603224510 0.338243920 0.326240000
0.451939610 0.561014660 0.309089640
0.243404860 0.504380470 0.328148680
0.115447220 0.656571760 0.327591080
0.426761490 0.596363200 0.340334990
0.155994540 0.567893720 0.311328780
0.593989530 0.343915540 0.359810170
0.346479140 0.447062440 0.380350840
0.459725160 0.481476760 0.382319470
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)
0.66017201 0.66253405 0.00113587
0.41031804 0.91263487 0.00099153
0.41039012 0.66259437 0.00129446
0.16024876 0.91256360 0.00133404
0.91023625 0.41244648 0.00121264
0.91045520 0.16243605 0.00121865
0.66032721 0.41259563 0.00118087
0.16018645 0.16257532 0.00093794
0.91035891 0.91257709 0.00146543
0.91009882 0.66263942 0.00117227
0.66012381 0.91260476 0.00119842
0.16039601 0.66249762 0.00123710
0.66029940 0.16249888 0.00118345
0.41042909 0.41251263 0.00138224
0.41033877 0.16242807 0.00122669
0.16036111 0.41241469 0.00120746
0.74365979 0.74557648 0.08009850
0.74354612 0.49548657 0.08024535
0.49349152 0.74582354 0.08018081
0.99374211 0.49559224 0.07994866
0.49373066 0.99551468 0.08021180
0.24384656 0.24545928 0.08005768
0.24389407 0.99559543 0.07998705
0.99399784 0.24528575 0.08019206
0.49350282 0.49580136 0.08038304
0.24363926 0.74538197 0.08045663
0.24379707 0.49556651 0.08023976
0.99415440 0.74530663 0.08035991
0.74400963 0.24539401 0.08015305
0.74371720 0.99552418 0.08025986
0.49368060 0.24559980 0.08028710
0.99441316 0.99442620 0.08067850
0.32811678 0.32803632 0.15781860
0.07705995 0.57790904 0.15744435
0.07668460 0.32778851 0.15747174
0.82692629 0.57780650 0.15757561
0.57758278 0.07864754 0.15795217
0.57739193 0.82809749 0.15786579
0.32727919 0.07826907 0.15780395
0.82698291 0.82895094 0.15779546
0.57735316 0.57782562 0.15812002
0.57827740 0.32816158 0.15802270
0.32762496 0.57800710 0.15813929
0.82692627 0.32815150 0.15810795
0.32739504 0.82835572 0.15791014
0.07708724 0.07800912 0.15784966
0.07838804 0.82644379 0.15907984
0.82755332 0.07824256 0.15800500
0.41378420 0.40814744 0.23688591
0.41173042 0.15984352 0.23701151
0.16060981 0.40663601 0.23501700
0.66123678 0.16060856 0.23752971
0.16165226 0.65868299 0.23685769
0.90975398 0.91175883 0.23724775
0.90804771 0.66160299 0.23569907
0.66020961 0.91142597 0.23696468
0.16100766 0.15958888 0.23693212
0.90993855 0.41054404 0.23703858
0.91068337 0.16078780 0.23710589
0.66137864 0.41020235 0.23818873
0.41114189 0.91037151 0.23693573
0.41187352 0.66066989 0.23687712
0.16141864 0.91135261 0.23715072
0.66053846 0.66058303 0.23704445
0.60322451 0.33824392 0.32624000
0.45193961 0.56101466 0.30908964
0.24340486 0.50438047 0.32814868
0.11544722 0.65657176 0.32759108
0.42676149 0.59636320 0.34033499
0.15599454 0.56789372 0.31132878
0.59398953 0.34391554 0.35981017
0.34647914 0.44706244 0.38035084
0.45972516 0.48147676 0.38231947
position of ions in cartesian coordinates (Angst):
10.99198390 6.36134466 0.03299976
9.60829936 8.76269673 0.02880634
8.22301176 6.36192382 0.03760719
6.83541149 8.76201243 0.03875708
12.37807313 3.96011980 0.03523012
10.99458055 1.55963561 0.03540472
9.60818371 3.96155187 0.03430712
2.67719893 1.56097282 0.02724942
15.15188155 8.76214196 0.04257428
13.76348124 6.36235637 0.03405727
12.37770372 8.76240763 0.03481699
5.45081605 6.36099487 0.03594074
8.22147682 1.56023888 0.03438208
6.83712846 3.96075495 0.04015741
5.44979610 1.55955899 0.03563830
4.06410716 3.95981457 0.03507963
12.37794593 7.15867956 2.32705467
10.99032503 4.75743223 2.33132101
9.60572522 7.16105171 2.32944597
13.76480841 4.75844683 2.32270145
10.99252662 9.55847023 2.33034630
4.06419310 2.35678616 2.32586875
8.22306129 9.55924555 2.32381678
12.38008242 2.35512001 2.32977281
8.21986531 4.76045470 2.33532124
6.83319069 7.15681196 2.33745921
5.45010107 4.75819978 2.33115861
15.15365840 7.15608858 2.33464926
9.60908859 2.35615947 2.32863948
13.76415474 9.55856144 2.33174256
6.83485677 2.35813537 2.33253395
16.53750886 9.54801915 2.34390507
5.45625010 3.14965260 4.58501108
4.05796512 5.54881456 4.57413821
2.66727326 3.14727324 4.57493396
12.37108886 5.54783002 4.57795163
6.83958041 0.75513720 4.58889161
10.99200201 7.95100802 4.58638206
4.06239183 0.75150331 4.58458546
13.76392298 7.95920245 4.58433880
9.60420284 5.54801360 4.59376805
8.23044993 3.15085529 4.59094067
6.83649760 5.54975609 4.59432789
10.98713890 3.15075850 4.59341739
8.22174329 7.95348742 4.58767053
1.28709800 0.74900739 4.58591344
5.45042921 7.93512996 4.62165314
9.60873349 0.75124877 4.59042644
6.85012802 3.91884242 6.88210718
5.45089786 1.53474334 6.88575617
4.03483066 3.90433037 6.82781084
8.22139057 1.54208890 6.90081113
5.44359776 6.32436857 6.88128733
15.14063877 8.75428540 6.89261951
13.73499540 6.35240505 6.84762662
12.37212041 8.75108944 6.88439564
2.66974843 1.53229841 6.88344970
12.36422648 3.94185346 6.88654262
10.98797326 1.54380988 6.88849813
9.60657379 3.93857271 6.91995725
9.60488648 8.74096500 6.88355458
8.22878981 6.34344586 6.88185181
6.84166877 8.75038507 6.88980055
10.98523131 6.34261187 6.88671315
8.56292695 3.24766124 9.47805907
8.12056481 5.38660256 8.97979974
5.49461241 4.84282734 9.53351083
4.91962366 6.30409751 9.51731120
8.03737037 5.72600285 9.88755253
4.87758551 5.45265210 9.04485216
8.49198000 3.30211750 10.45335350
6.31964695 4.29248620 11.05010952
7.76596813 4.62291654 11.10730297
--------------------------------------------------------------------------------------------------------
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 4604 (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) : 0.4227488E+04 (-0.2539292E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.950581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432994
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405566.49094249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11306323
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00234000
eigenvalues EBANDS = 2472.07089896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.48758299 eV
energy without entropy = 4227.48524300 energy(sigma->0) = 4227.48680299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4333224E+04 (-0.3931917E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.950581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432994
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405566.49094249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11306323
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086002
eigenvalues EBANDS = -1861.15195663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.73675258 eV
energy without entropy = -105.73761259 energy(sigma->0) = -105.73703925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3209381E+03 (-0.3005764E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.950581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432994
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405566.49094249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11306323
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00561031
eigenvalues EBANDS = -2182.09482635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.67487201 eV
energy without entropy = -426.68048232 energy(sigma->0) = -426.67674211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8432043E+01 (-0.8330871E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.950581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432994
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405566.49094249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11306323
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01070991
eigenvalues EBANDS = -2190.53196858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10691464 eV
energy without entropy = -435.11762455 energy(sigma->0) = -435.11048461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2896521E+00 (-0.2887695E+00)
number of electron 674.0000010 magnetization 69.7864969
augmentation part 188.7448363 magnetization 54.6337038
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.950581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98980E+01 rms(broyden)= 0.98976E+01
rms(prec ) = 0.99658E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432994
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405566.49094249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11306323
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01059515
eigenvalues EBANDS = -2190.82150595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39656677 eV
energy without entropy = -435.40716192 energy(sigma->0) = -435.40009848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5754355E+02 (-0.1151040E+02)
number of electron 674.0000011 magnetization 66.4705469
augmentation part 198.5451037 magnetization 48.0359621
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.092206 electrons x Angstroem
Tr[quadrupol] -14305.965745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -0.059748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67324E+01 rms(broyden)= 0.67323E+01
rms(prec ) = 0.69252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59234067
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404841.94887445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.52888320
PAW double counting = 52037.61789981 -50328.80304743
entropy T*S EENTRO = -0.00037271
eigenvalues EBANDS = -2776.11581617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.85301742 eV
energy without entropy = -377.85264470 energy(sigma->0) = -377.85289318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) :-0.1239604E+03 (-0.1633016E+02)
number of electron 674.0000010 magnetization 63.4658459
augmentation part 194.4551205 magnetization 52.3666645
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.287805 electrons x Angstroem
Tr[quadrupol] -14328.430717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048519 eV
added-field ion interaction -26.061910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90316E+01 rms(broyden)= 0.90314E+01
rms(prec ) = 0.10188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
1.3896 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.54190919
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405643.89251915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.43270614
PAW double counting = 57106.27230644 -55443.42658542
entropy T*S EENTRO = 0.00626827
eigenvalues EBANDS = -2012.02351873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.81346360 eV
energy without entropy = -501.81973187 energy(sigma->0) = -501.81555302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.9091660E+02 (-0.6516211E+01)
number of electron 674.0000011 magnetization 62.0395387
augmentation part 200.5976745 magnetization 47.5238395
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.242840 electrons x Angstroem
Tr[quadrupol] -14318.768674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045190 eV
added-field ion interaction 25.151929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50918E+01 rms(broyden)= 0.50916E+01
rms(prec ) = 0.64365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
1.7412 0.5498 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.75907754
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405083.82363785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85744671
PAW double counting = 60157.33332180 -58528.21526532
entropy T*S EENTRO = -0.00141122
eigenvalues EBANDS = -2503.08236475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89686344 eV
energy without entropy = -410.89545221 energy(sigma->0) = -410.89639303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.8472188E+02 (-0.4483053E+01)
number of electron 674.0000010 magnetization 59.5559023
augmentation part 198.1889303 magnetization 46.7525418
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -2.915568 electrons x Angstroem
Tr[quadrupol] -14310.080500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.248688 eV
added-field ion interaction -41.605728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83809E+01 rms(broyden)= 0.83806E+01
rms(prec ) = 0.11712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
2.1956 0.7461 0.3023 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.79792170
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404932.15766832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.27537294
PAW double counting = 60943.12034076 -59320.37616075
entropy T*S EENTRO = -0.01836932
eigenvalues EBANDS = -2665.53614554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.61873887 eV
energy without entropy = -495.60036955 energy(sigma->0) = -495.61261576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) : 0.1039783E+03 (-0.4403640E+01)
number of electron 674.0000011 magnetization 57.8813424
augmentation part 201.5168608 magnetization 40.6612846
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.002250 electrons x Angstroem
Tr[quadrupol] -14318.418931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029387 eV
added-field ion interaction 11.311957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40531E+01 rms(broyden)= 0.40527E+01
rms(prec ) = 0.44847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
2.2987 0.7423 0.3946 0.2515 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.93490739
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405091.57391853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60289445
PAW double counting = 62149.79220838 -60538.42640782
entropy T*S EENTRO = 0.00873529
eigenvalues EBANDS = -2447.25478210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.64039328 eV
energy without entropy = -391.64912857 energy(sigma->0) = -391.64330504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9752
total energy-change (2. order) : 0.1779034E+02 (-0.7780616E+00)
number of electron 674.0000011 magnetization 56.8141606
augmentation part 201.5401899 magnetization 40.1361013
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.310426 electrons x Angstroem
Tr[quadrupol] -14318.019210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002819 eV
added-field ion interaction 3.503645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19307E+01 rms(broyden)= 0.19307E+01
rms(prec ) = 0.20961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
1.9447 0.8560 0.8560 0.3461 0.2973 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15316383
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405109.10311876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24392192
PAW double counting = 62518.06145257 -60908.39020635
entropy T*S EENTRO = -0.00621728
eigenvalues EBANDS = -2402.08502335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.85005776 eV
energy without entropy = -373.84384048 energy(sigma->0) = -373.84798533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.3671828E+01 (-0.5136588E+00)
number of electron 674.0000011 magnetization 55.9951670
augmentation part 200.9673531 magnetization 39.5590822
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.000140 electrons x Angstroem
Tr[quadrupol] -14317.050041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.000507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12978E+01 rms(broyden)= 0.12978E+01
rms(prec ) = 0.13553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.8976 0.8960 0.8960 0.4980 0.2954 0.2954 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65284499
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405107.50064007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.58766301
PAW double counting = 61750.45128583 -60130.54330061
entropy T*S EENTRO = -0.00661231
eigenvalues EBANDS = -2411.43909672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52188623 eV
energy without entropy = -377.51527392 energy(sigma->0) = -377.51968213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.2350460E+01 (-0.1360813E+00)
number of electron 674.0000011 magnetization 54.1388431
augmentation part 200.8691142 magnetization 37.8820759
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.059622 electrons x Angstroem
Tr[quadrupol] -14317.176188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -0.317145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11356E+01 rms(broyden)= 0.11355E+01
rms(prec ) = 0.11939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
1.9387 0.9683 0.9683 0.6912 0.1065 0.3150 0.3150 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33508909
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405117.45769714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.47786620
PAW double counting = 61728.71476948 -60107.99179227
entropy T*S EENTRO = -0.00577865
eigenvalues EBANDS = -2402.22077266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.87234631 eV
energy without entropy = -379.86656766 energy(sigma->0) = -379.87042009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) :-0.2775721E+01 (-0.7390444E-01)
number of electron 674.0000011 magnetization 51.2065397
augmentation part 200.7331878 magnetization 35.0903177
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.100523 electrons x Angstroem
Tr[quadrupol] -14317.965981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -0.534710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98786E+00 rms(broyden)= 0.98784E+00
rms(prec ) = 0.10360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.0843 1.2022 1.2022 0.8238 0.5672 0.1066 0.3083 0.3083 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11733203
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405147.89618308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.42756604
PAW double counting = 61806.75391722 -60185.86004123
entropy T*S EENTRO = -0.00640228
eigenvalues EBANDS = -2372.46022528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64806693 eV
energy without entropy = -382.64166465 energy(sigma->0) = -382.64593283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.4447696E+01 (-0.1065588E+00)
number of electron 674.0000011 magnetization 48.4573760
augmentation part 200.5099957 magnetization 32.8674858
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.031480 electrons x Angstroem
Tr[quadrupol] -14319.336531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -0.073526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98042E+00 rms(broyden)= 0.98039E+00
rms(prec ) = 0.10389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
2.2026 1.2833 1.2833 0.9483 0.6159 0.1066 0.3428 0.2906 0.2906 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57878273
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405197.46094422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.64553679
PAW double counting = 61854.60695810 -60233.11254861
entropy T*S EENTRO = -0.00740919
eigenvalues EBANDS = -2325.62210862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.09576337 eV
energy without entropy = -387.08835418 energy(sigma->0) = -387.09329364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.3524490E+01 (-0.7980339E-01)
number of electron 674.0000011 magnetization 46.0676124
augmentation part 200.3387821 magnetization 30.9189641
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.026055 electrons x Angstroem
Tr[quadrupol] -14320.464326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.016883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78083E+00 rms(broyden)= 0.78080E+00
rms(prec ) = 0.88010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.1419 1.2673 1.2673 0.9995 0.6230 0.6230 0.1066 0.3157 0.3157 0.2715
0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63543464
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405237.19500433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44127842
PAW double counting = 61834.39129655 -60212.29590502
entropy T*S EENTRO = -0.00952995
eigenvalues EBANDS = -2287.86379347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62025350 eV
energy without entropy = -390.61072355 energy(sigma->0) = -390.61707685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.3035448E+01 (-0.8002843E-01)
number of electron 674.0000011 magnetization 41.6192749
augmentation part 200.2125740 magnetization 27.0258006
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.060356 electrons x Angstroem
Tr[quadrupol] -14321.072411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 0.039110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63197E+00 rms(broyden)= 0.63195E+00
rms(prec ) = 0.65380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
2.2737 2.2737 0.9824 0.9824 0.9364 0.7238 0.1066 0.4119 0.3078 0.3078
0.2564 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69134076
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405256.30476090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.52499926
PAW double counting = 61751.59401037 -60128.94284206
entropy T*S EENTRO = -0.01162550
eigenvalues EBANDS = -2270.48279346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.65570187 eV
energy without entropy = -393.64407637 energy(sigma->0) = -393.65182670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.5622885E+01 (-0.2032722E+00)
number of electron 674.0000011 magnetization 38.9650137
augmentation part 200.1382781 magnetization 25.9986603
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.213240 electrons x Angstroem
Tr[quadrupol] -14321.356751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction -6.860345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78422E+00 rms(broyden)= 0.78420E+00
rms(prec ) = 0.92022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
2.4828 2.4828 1.0028 1.0028 0.8046 0.8046 0.4643 0.1066 0.3167 0.3167
0.2863 0.2515 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79066223
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405272.86637290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.24503777
PAW double counting = 61562.38577666 -59938.23891313
entropy T*S EENTRO = -0.01025566
eigenvalues EBANDS = -2250.86049164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27858702 eV
energy without entropy = -399.26833136 energy(sigma->0) = -399.27516847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.2398331E+01 (-0.8132811E-01)
number of electron 674.0000011 magnetization 36.3275890
augmentation part 200.1226875 magnetization 24.4265919
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.223360 electrons x Angstroem
Tr[quadrupol] -14321.475917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001460 eV
added-field ion interaction -10.518050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68688E+00 rms(broyden)= 0.68687E+00
rms(prec ) = 0.78014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
2.5577 2.5577 1.0441 1.0441 0.7905 0.7905 0.4376 0.4376 0.1066 0.2937
0.2937 0.2820 0.2270 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13282855
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405274.46276101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.77407047
PAW double counting = 61470.58026060 -59845.58776484
entropy T*S EENTRO = -0.02127227
eigenvalues EBANDS = -2247.36824938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67691823 eV
energy without entropy = -401.65564596 energy(sigma->0) = -401.66982747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.2399346E+01 (-0.6844773E-01)
number of electron 674.0000011 magnetization 32.1254323
augmentation part 200.0977177 magnetization 21.4388043
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.189618 electrons x Angstroem
Tr[quadrupol] -14321.704648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -8.929140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57728E+00 rms(broyden)= 0.57728E+00
rms(prec ) = 0.60673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
2.6508 2.6508 1.1583 1.1583 0.7105 0.7105 0.5699 0.5699 0.1066 0.3552
0.3165 0.3165 0.2571 0.2133 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72214627
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405271.80614097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.99557649
PAW double counting = 61422.54857504 -59797.26343830
entropy T*S EENTRO = -0.01802727
eigenvalues EBANDS = -2252.53092502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07626411 eV
energy without entropy = -404.05823683 energy(sigma->0) = -404.07025502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.3175777E+01 (-0.1103405E+00)
number of electron 674.0000011 magnetization 24.5172950
augmentation part 200.0741245 magnetization 15.1546588
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.174354 electrons x Angstroem
Tr[quadrupol] -14321.939845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction -8.210361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46231E+00 rms(broyden)= 0.46230E+00
rms(prec ) = 0.47809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
5.8897 2.1139 1.4523 1.4523 0.8541 0.8541 0.8025 0.5781 0.5781 0.1066
0.3200 0.3107 0.3107 0.2573 0.2126 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44108728
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405264.74953984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37140812
PAW double counting = 61411.12727331 -59786.39946911
entropy T*S EENTRO = -0.00502493
eigenvalues EBANDS = -2260.31374538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25204089 eV
energy without entropy = -407.24701596 energy(sigma->0) = -407.25036592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13662
total energy-change (2. order) :-0.3779303E+01 (-0.2598248E+00)
number of electron 674.0000011 magnetization 21.5034031
augmentation part 200.0574222 magnetization 15.4352185
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.162461 electrons x Angstroem
Tr[quadrupol] -14322.266477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction -6.680881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54792E+00 rms(broyden)= 0.54790E+00
rms(prec ) = 0.56639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
6.8959 2.0774 1.5551 1.5551 0.8980 0.8980 0.7752 0.5959 0.5959 0.1066
0.3267 0.3267 0.2881 0.2659 0.2135 0.2261 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97068448
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405246.97176015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23373654
PAW double counting = 61434.83892106 -59811.65813568
entropy T*S EENTRO = -0.02914742
eigenvalues EBANDS = -2278.69161284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03134435 eV
energy without entropy = -411.00219693 energy(sigma->0) = -411.02162854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11292
total energy-change (2. order) :-0.1958952E+01 (-0.3655986E-01)
number of electron 674.0000011 magnetization 21.3320081
augmentation part 200.0531300 magnetization 16.7975818
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.149095 electrons x Angstroem
Tr[quadrupol] -14322.132699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -5.686378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55596E+00 rms(broyden)= 0.55595E+00
rms(prec ) = 0.57154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
6.8281 2.0732 1.5402 1.5402 0.8919 0.8919 0.7826 0.5942 0.5942 0.1066
0.3273 0.3273 0.2848 0.2717 0.2387 0.2130 0.1938 0.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.96530900
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405231.33209223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31307861
PAW double counting = 61434.38964762 -59811.76623487
entropy T*S EENTRO = -0.02443747
eigenvalues EBANDS = -2294.81153690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99029658 eV
energy without entropy = -412.96585911 energy(sigma->0) = -412.98215076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.4179561E+00 (-0.2455536E-02)
number of electron 674.0000011 magnetization 22.4881582
augmentation part 200.0593881 magnetization 18.0454176
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.148768 electrons x Angstroem
Tr[quadrupol] -14322.097770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction -5.673918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55137E+00 rms(broyden)= 0.55137E+00
rms(prec ) = 0.56648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
6.7177 2.0434 1.5295 1.5295 0.8892 0.8892 0.7830 0.3893 0.5966 0.5966
0.1066 0.3304 0.3304 0.2811 0.2811 0.2473 0.2129 0.1941 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97777265
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405230.13080344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88566905
PAW double counting = 61433.44698082 -59810.85759330
entropy T*S EENTRO = -0.02393242
eigenvalues EBANDS = -2295.98231574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40825272 eV
energy without entropy = -413.38432030 energy(sigma->0) = -413.40027524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) : 0.2701277E+00 (-0.2717372E-02)
number of electron 674.0000011 magnetization 23.8296751
augmentation part 200.0661280 magnetization 18.6978300
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152723 electrons x Angstroem
Tr[quadrupol] -14322.215330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction -5.824747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52058E+00 rms(broyden)= 0.52058E+00
rms(prec ) = 0.53270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
6.5182 2.0301 1.2564 1.5249 1.5249 0.8946 0.8946 0.7718 0.5921 0.5921
0.1066 0.3124 0.3124 0.3257 0.3257 0.2943 0.2586 0.2126 0.1966 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82690842
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405237.02370807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17350423
PAW double counting = 61453.15629950 -59830.52883680
entropy T*S EENTRO = -0.02891128
eigenvalues EBANDS = -2288.98935063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13812498 eV
energy without entropy = -413.10921370 energy(sigma->0) = -413.12848788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) : 0.2363222E+00 (-0.3353934E-02)
number of electron 674.0000011 magnetization 27.0641258
augmentation part 200.0758069 magnetization 21.0999176
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.155732 electrons x Angstroem
Tr[quadrupol] -14322.291406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction -5.939514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48207E+00 rms(broyden)= 0.48207E+00
rms(prec ) = 0.49255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
6.6218 2.7421 2.0462 1.5340 1.5340 0.9049 0.9049 0.7686 0.5731 0.5731
0.4867 0.4867 0.1066 0.3251 0.3251 0.2924 0.2924 0.2543 0.2128 0.1954
0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71211393
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405241.96254565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43761173
PAW double counting = 61472.65216096 -59850.00128929
entropy T*S EENTRO = -0.02999141
eigenvalues EBANDS = -2283.98583268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90180275 eV
energy without entropy = -412.87181134 energy(sigma->0) = -412.89180562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12611
total energy-change (2. order) : 0.4206463E+00 (-0.1023144E-01)
number of electron 674.0000011 magnetization 29.6487959
augmentation part 200.1065423 magnetization 21.7566566
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.162902 electrons x Angstroem
Tr[quadrupol] -14322.327746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -6.212966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43641E+00 rms(broyden)= 0.43640E+00
rms(prec ) = 0.44473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
6.9057 4.4292 2.0035 1.6246 1.6246 0.9508 0.9508 0.6824 0.6824 0.7251
0.5774 0.5774 0.1066 0.3452 0.3452 0.2998 0.2998 0.2540 0.2540 0.2127
0.1955 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.43859550
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405247.05057667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03414218
PAW double counting = 61506.17451108 -59883.53576311
entropy T*S EENTRO = -0.01540880
eigenvalues EBANDS = -2278.80262629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48115646 eV
energy without entropy = -412.46574766 energy(sigma->0) = -412.47602020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13258
total energy-change (2. order) :-0.1875214E+00 (-0.9782465E-02)
number of electron 674.0000011 magnetization 33.7463706
augmentation part 200.1441647 magnetization 24.7900349
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168871 electrons x Angstroem
Tr[quadrupol] -14322.096410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction -6.440616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51822E+00 rms(broyden)= 0.51821E+00
rms(prec ) = 0.53278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
6.6512 6.2106 1.8975 1.7356 1.7356 0.9889 0.9889 0.7222 0.7222 0.6776
0.5997 0.5997 0.1066 0.3508 0.3508 0.3003 0.3003 0.2574 0.2574 0.2128
0.1962 0.1890 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21088793
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405238.37292064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09470524
PAW double counting = 61553.58166062 -59931.48892390
entropy T*S EENTRO = -0.00914507
eigenvalues EBANDS = -2286.96091169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66867786 eV
energy without entropy = -412.65953279 energy(sigma->0) = -412.66562950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12829
total energy-change (2. order) : 0.4421286E+00 (-0.9206769E-02)
number of electron 674.0000011 magnetization 30.4962959
augmentation part 200.1795879 magnetization 20.4787265
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179486 electrons x Angstroem
Tr[quadrupol] -14321.824297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -6.845459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64326E+00 rms(broyden)= 0.64325E+00
rms(prec ) = 0.65226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
7.1713 4.8180 1.9601 1.6879 1.6879 0.9784 0.9784 0.7367 0.7367 0.6811
0.5914 0.5914 0.3009 0.1066 0.3561 0.3561 0.3022 0.3022 0.2650 0.2556
0.2128 0.1950 0.1989 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80593624
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405230.32794322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81953779
PAW double counting = 61630.90581584 -60009.56114486
entropy T*S EENTRO = -0.00447953
eigenvalues EBANDS = -2294.14024117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22654925 eV
energy without entropy = -412.22206972 energy(sigma->0) = -412.22505607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.7909862E+00 (-0.4642928E-02)
number of electron 674.0000011 magnetization 21.6176750
augmentation part 200.1583409 magnetization 12.3656392
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.166195 electrons x Angstroem
Tr[quadrupol] -14321.848014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000808 eV
added-field ion interaction -6.338541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52318E+00 rms(broyden)= 0.52318E+00
rms(prec ) = 0.53087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
10.0265 2.1064 2.1064 1.9532 1.7531 1.7531 0.9688 0.9688 0.8609 0.8609
0.5659 0.5659 0.5434 0.5434 0.1066 0.3535 0.3240 0.3037 0.3037 0.2649
0.2549 0.2127 0.1955 0.1929 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31298849
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405228.10450237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83922501
PAW double counting = 61579.09143755 -59957.40146560
entropy T*S EENTRO = -0.00907883
eigenvalues EBANDS = -2297.02210935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01753544 eV
energy without entropy = -413.00845661 energy(sigma->0) = -413.01450916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15335
total energy-change (2. order) :-0.9273510E+00 (-0.4905865E-01)
number of electron 674.0000011 magnetization 15.4307723
augmentation part 200.1313395 magnetization 9.5977921
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111199 electrons x Angstroem
Tr[quadrupol] -14321.273963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction -4.241044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48169E+00 rms(broyden)= 0.48166E+00
rms(prec ) = 0.49010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
12.7276 2.4047 2.4047 1.9761 1.7785 1.7785 0.9823 0.9823 0.8861 0.8861
0.5521 0.5521 0.5343 0.5343 0.4715 0.1066 0.3303 0.3303 0.2979 0.2979
0.2568 0.2568 0.2127 0.1955 0.1908 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41093154
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405195.17959280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47380793
PAW double counting = 61475.66090911 -59853.77113455
entropy T*S EENTRO = -0.03042298
eigenvalues EBANDS = -2331.78535431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94488640 eV
energy without entropy = -413.91446342 energy(sigma->0) = -413.93474540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14165
total energy-change (2. order) :-0.5706947E+00 (-0.1801369E-01)
number of electron 674.0000011 magnetization 7.3247991
augmentation part 200.1180512 magnetization 4.4278612
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.072265 electrons x Angstroem
Tr[quadrupol] -14320.526192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -2.109295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53341E+00 rms(broyden)= 0.53339E+00
rms(prec ) = 0.53703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
16.1399 2.5072 2.5072 2.0095 1.7217 1.7217 1.0458 1.0458 0.8397 0.8397
0.6141 0.6141 0.5250 0.5250 0.5372 0.1066 0.3414 0.3414 0.2995 0.2995
0.2853 0.2614 0.2531 0.2127 0.1955 0.1905 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54289002
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405162.81630852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58730781
PAW double counting = 61427.35962295 -59805.61531563
entropy T*S EENTRO = -0.00984214
eigenvalues EBANDS = -2365.83990528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51558112 eV
energy without entropy = -414.50573897 energy(sigma->0) = -414.51230040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14151
total energy-change (2. order) :-0.7382661E+00 (-0.2064240E-01)
number of electron 674.0000011 magnetization 5.8788914
augmentation part 200.1413380 magnetization 4.6912981
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.037184 electrons x Angstroem
Tr[quadrupol] -14319.778730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.974398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28585E+00 rms(broyden)= 0.28583E+00
rms(prec ) = 0.29292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
16.5539 2.5158 2.5158 2.0149 1.7007 1.7007 1.0580 1.0580 0.8293 0.8293
0.6142 0.6142 0.5201 0.5201 0.4992 0.1066 0.3358 0.3358 0.2908 0.2908
0.2714 0.2714 0.2483 0.2128 0.1592 0.1905 0.1961 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67789907
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405130.57602756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61762879
PAW double counting = 61363.72454986 -59742.02564076
entropy T*S EENTRO = 0.01541589
eigenvalues EBANDS = -2398.96364219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25384724 eV
energy without entropy = -415.26926313 energy(sigma->0) = -415.25898587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.4464727E+00 (-0.1181931E-02)
number of electron 674.0000011 magnetization 6.1019182
augmentation part 200.1490010 magnetization 5.1031231
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.031220 electrons x Angstroem
Tr[quadrupol] -14319.617073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -0.818125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22785E+00 rms(broyden)= 0.22785E+00
rms(prec ) = 0.23316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
16.4275 2.5500 2.5500 2.0068 1.7046 1.7046 1.0628 1.0628 0.8158 0.8158
0.6166 0.6166 0.5308 0.5308 0.3953 0.3953 0.4549 0.1066 0.3338 0.3338
0.2952 0.2952 0.2739 0.2602 0.2515 0.2127 0.1955 0.1904 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83418440
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405123.56778723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13129711
PAW double counting = 61355.36234584 -59733.65811346
entropy T*S EENTRO = 0.01025463
eigenvalues EBANDS = -2406.08847090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70031996 eV
energy without entropy = -415.71057459 energy(sigma->0) = -415.70373817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.5007783E-01 (-0.3903409E-03)
number of electron 674.0000011 magnetization 6.2405179
augmentation part 200.1533477 magnetization 5.2406676
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.028926 electrons x Angstroem
Tr[quadrupol] -14319.546839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.499078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22441E+00 rms(broyden)= 0.22441E+00
rms(prec ) = 0.22993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
16.9893 2.6919 2.6919 1.8574 1.8032 1.8032 1.1141 1.1141 0.8121 0.8121
0.7334 0.7334 0.6369 0.6369 0.5872 0.5872 0.5066 0.1066 0.3423 0.3423
0.3019 0.3019 0.2918 0.2584 0.2546 0.2127 0.1592 0.1955 0.1906 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15323529
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405120.65071484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07743459
PAW double counting = 61364.62498458 -59742.95742444
entropy T*S EENTRO = 0.01087726
eigenvalues EBANDS = -2409.28475989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75039779 eV
energy without entropy = -415.76127504 energy(sigma->0) = -415.75402354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.2150429E+00 (-0.1502510E-02)
number of electron 674.0000011 magnetization 3.5929718
augmentation part 200.1722627 magnetization 2.6204133
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.020582 electrons x Angstroem
Tr[quadrupol] -14319.025805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.293708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20172E+00 rms(broyden)= 0.20172E+00
rms(prec ) = 0.21047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
19.7060 2.5058 2.5058 2.1309 2.1309 1.3945 1.3945 1.4764 0.9169 0.9169
0.6637 0.6637 0.5977 0.5977 0.6313 0.6043 0.6043 0.1066 0.3725 0.3474
0.3208 0.3031 0.3031 0.2778 0.2553 0.2553 0.2127 0.1955 0.1592 0.1905
0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35861743
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405103.14598314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77642063
PAW double counting = 61404.89293449 -59783.54335083
entropy T*S EENTRO = 0.01047006
eigenvalues EBANDS = -2426.59051897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96544067 eV
energy without entropy = -415.97591073 energy(sigma->0) = -415.96893069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13669
total energy-change (2. order) :-0.2878933E+00 (-0.4021728E-02)
number of electron 674.0000011 magnetization 1.0648960
augmentation part 200.2338662 magnetization 0.6070763
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.013473 electrons x Angstroem
Tr[quadrupol] -14317.904281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.111863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12535E+00 rms(broyden)= 0.12535E+00
rms(prec ) = 0.13788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
21.8263 2.2915 2.2915 2.3015 2.3015 1.5245 1.5245 1.4189 0.9544 0.9544
0.6884 0.6884 0.7056 0.6046 0.6046 0.5928 0.5928 0.5507 0.1066 0.3459
0.3459 0.3025 0.3025 0.3067 0.2637 0.2547 0.2513 0.2127 0.1955 0.1905
0.1592 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76419584
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405062.89856331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21994676
PAW double counting = 61443.58388160 -59822.81694600
entropy T*S EENTRO = 0.00208559
eigenvalues EBANDS = -2466.38390409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25333395 eV
energy without entropy = -416.25541954 energy(sigma->0) = -416.25402915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12889
total energy-change (2. order) :-0.1157347E+00 (-0.2369591E-02)
number of electron 674.0000011 magnetization 0.5832628
augmentation part 200.2611848 magnetization 0.6604638
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.061852 electrons x Angstroem
Tr[quadrupol] -14317.334176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.728083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11705E+00 rms(broyden)= 0.11704E+00
rms(prec ) = 0.11941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
22.0553 2.2862 2.2862 2.3604 2.3604 1.5038 1.5038 1.4607 0.9787 0.9787
0.7265 0.7265 0.7457 0.6083 0.6083 0.5618 0.5618 0.5683 0.1066 0.3587
0.3429 0.3227 0.3012 0.3012 0.2715 0.2715 0.2550 0.2550 0.2127 0.1955
0.1906 0.1592 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38030901
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405038.93311755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97234399
PAW double counting = 61436.43231187 -59815.69387748
entropy T*S EENTRO = 0.00099893
eigenvalues EBANDS = -2492.80400711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36906868 eV
energy without entropy = -416.37006761 energy(sigma->0) = -416.36940166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.1672747E+00 (-0.7403411E-03)
number of electron 674.0000011 magnetization 0.6701828
augmentation part 200.2584606 magnetization 0.8628519
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.078596 electrons x Angstroem
Tr[quadrupol] -14317.039606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 4.639124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10150E+00 rms(broyden)= 0.10150E+00
rms(prec ) = 0.10383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
22.2170 2.4346 2.4346 2.2945 2.2945 1.5521 1.4585 1.4585 0.9950 0.9950
0.7734 0.7734 0.8039 0.6227 0.6227 0.5593 0.5593 0.5376 0.5376 0.1066
0.3601 0.3601 0.3037 0.3037 0.3135 0.2963 0.2591 0.2551 0.2127 0.2420
0.1955 0.1592 0.1905 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29128089
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405027.87893714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78302469
PAW double counting = 61437.90768621 -59817.03921232
entropy T*S EENTRO = 0.00119493
eigenvalues EBANDS = -2505.87735034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53634343 eV
energy without entropy = -416.53753836 energy(sigma->0) = -416.53674174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.1247890E+00 (-0.9063368E-03)
number of electron 674.0000011 magnetization 0.4901275
augmentation part 200.2497316 magnetization 0.6749388
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.078700 electrons x Angstroem
Tr[quadrupol] -14316.733130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 5.114874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89057E-01 rms(broyden)= 0.89055E-01
rms(prec ) = 0.93199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
22.8591 2.6807 2.6807 2.2976 2.2976 1.9497 1.3535 1.3535 1.1872 0.9319
0.9319 0.7793 0.7793 0.5918 0.5918 0.6268 0.6268 0.6302 0.6302 0.1066
0.3889 0.3532 0.3253 0.3023 0.3023 0.3008 0.2608 0.2533 0.2533 0.2127
0.1592 0.1955 0.1905 0.1736 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76703004
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405019.40406600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66101616
PAW double counting = 61440.24242378 -59819.21102489
entropy T*S EENTRO = 0.00059910
eigenvalues EBANDS = -2514.99308027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66113244 eV
energy without entropy = -416.66173154 energy(sigma->0) = -416.66133214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12471
total energy-change (2. order) :-0.1256346E+00 (-0.2041784E-02)
number of electron 674.0000011 magnetization 0.2994142
augmentation part 200.2336625 magnetization 0.5118903
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.070749 electrons x Angstroem
Tr[quadrupol] -14316.186705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 4.598100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71335E-01 rms(broyden)= 0.71334E-01
rms(prec ) = 0.75380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
23.2200 2.6975 2.6975 2.2996 2.2996 2.1707 1.3333 1.3333 1.2679 0.9527
0.9527 0.7418 0.7418 0.5958 0.5958 0.6361 0.6361 0.6187 0.6187 0.4675
0.1066 0.3518 0.3322 0.3322 0.3023 0.3023 0.2907 0.2613 0.2535 0.2503
0.2127 0.1955 0.1905 0.1592 0.1739 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25029112
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -405004.93783332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53682985
PAW double counting = 61431.05611676 -59809.66321001
entropy T*S EENTRO = 0.00052201
eigenvalues EBANDS = -2529.30545306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78676700 eV
energy without entropy = -416.78728901 energy(sigma->0) = -416.78694100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.7250964E-01 (-0.4950171E-03)
number of electron 674.0000011 magnetization 0.0351518
augmentation part 200.2288071 magnetization 0.2628224
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.073059 electrons x Angstroem
Tr[quadrupol] -14316.021428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 4.748267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54692E-01 rms(broyden)= 0.54691E-01
rms(prec ) = 0.56238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
23.5346 3.0718 2.3098 2.3098 2.4400 2.4400 1.4640 1.3286 1.3286 0.9940
0.9940 0.7516 0.7516 0.5934 0.5934 0.7348 0.7348 0.6450 0.6450 0.6547
0.1066 0.3926 0.3561 0.3196 0.3196 0.3012 0.3012 0.2699 0.2586 0.2536
0.2127 0.2443 0.1955 0.1905 0.1592 0.1739 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40044883
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404999.92555547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46823298
PAW double counting = 61419.44736205 -59797.88144992
entropy T*S EENTRO = 0.00039714
eigenvalues EBANDS = -2534.64468191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85927663 eV
energy without entropy = -416.85967377 energy(sigma->0) = -416.85940901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.9566826E-01 (-0.9758591E-03)
number of electron 674.0000011 magnetization 0.1263285
augmentation part 200.2242826 magnetization 0.3488566
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.073336 electrons x Angstroem
Tr[quadrupol] -14315.732517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 4.547475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67127E-01 rms(broyden)= 0.67126E-01
rms(prec ) = 0.79199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
23.5529 4.0120 2.3095 2.3095 2.2027 2.2027 1.7682 1.3566 1.3566 0.9940
0.9940 0.7926 0.7926 0.7484 0.6818 0.6818 0.6555 0.6555 0.5946 0.5946
0.4744 0.1066 0.3760 0.3448 0.3350 0.3020 0.3020 0.3014 0.2673 0.2559
0.2547 0.2127 0.2423 0.1955 0.1905 0.1592 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19965516
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404991.17583884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36619767
PAW double counting = 61408.37346341 -59786.66583516
entropy T*S EENTRO = 0.00079622
eigenvalues EBANDS = -2543.32935300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95494489 eV
energy without entropy = -416.95574111 energy(sigma->0) = -416.95521030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) :-0.3215100E-01 (-0.9630317E-03)
number of electron 674.0000011 magnetization 0.0746365
augmentation part 200.2250016 magnetization 0.2368293
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.061777 electrons x Angstroem
Tr[quadrupol] -14315.384442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 3.646369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46297E-01 rms(broyden)= 0.46297E-01
rms(prec ) = 0.51943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
23.6042 4.7844 2.3050 2.3050 2.3186 2.3186 1.9909 1.3146 1.3146 1.0429
1.0429 0.9301 0.9301 0.7885 0.6977 0.6977 0.5966 0.5966 0.6233 0.6233
0.6301 0.1066 0.3983 0.3521 0.3310 0.3310 0.3020 0.3020 0.2987 0.2653
0.2561 0.2536 0.2127 0.2416 0.1955 0.1905 0.1592 0.1739 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29859496
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404981.77230461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30399175
PAW double counting = 61415.54391412 -59793.89636108
entropy T*S EENTRO = 0.00008525
eigenvalues EBANDS = -2551.74098594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98709589 eV
energy without entropy = -416.98718114 energy(sigma->0) = -416.98712431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.6570037E-01 (-0.1130769E-02)
number of electron 674.0000011 magnetization 0.0094976
augmentation part 200.2273032 magnetization 0.1188790
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.034819 electrons x Angstroem
Tr[quadrupol] -14315.008519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.847429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34625E-01 rms(broyden)= 0.34622E-01
rms(prec ) = 0.40145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
23.6557 5.3256 2.5405 2.5405 2.3038 2.3038 2.0077 1.2916 1.2916 1.1388
1.1388 0.9442 0.9442 0.8247 0.7089 0.7089 0.5944 0.5944 0.6158 0.6158
0.6219 0.1066 0.3896 0.3896 0.3668 0.3229 0.3229 0.3014 0.3014 0.2865
0.2652 0.2548 0.2548 0.2127 0.2401 0.1955 0.1905 0.1592 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49973156
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404972.38483922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21558873
PAW double counting = 61419.34203211 -59797.77936235
entropy T*S EENTRO = -0.00026311
eigenvalues EBANDS = -2559.22165363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05279626 eV
energy without entropy = -417.05253315 energy(sigma->0) = -417.05270856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.3488541E-01 (-0.4840206E-03)
number of electron 674.0000011 magnetization 0.0074600
augmentation part 200.2280383 magnetization 0.0800479
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.020722 electrons x Angstroem
Tr[quadrupol] -14314.858236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.037620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22693E-01 rms(broyden)= 0.22693E-01
rms(prec ) = 0.26913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
23.6048 6.9269 2.3020 2.3020 2.5129 2.5129 1.9010 1.2883 1.2883 1.3338
1.3338 0.9620 0.9620 0.7416 0.7416 0.7959 0.5938 0.5938 0.6254 0.6254
0.5918 0.5918 0.4666 0.1066 0.3713 0.3397 0.3397 0.3023 0.3023 0.2982
0.2766 0.2127 0.2611 0.2556 0.2523 0.2408 0.1955 0.1905 0.1592 0.1738
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68994553
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404968.64182939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18764756
PAW double counting = 61413.95475637 -59792.37045871
entropy T*S EENTRO = 0.00008888
eigenvalues EBANDS = -2562.18380156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08768167 eV
energy without entropy = -417.08777055 energy(sigma->0) = -417.08771129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.6294342E-01 (-0.2453821E-03)
number of electron 674.0000011 magnetization 0.0897542
augmentation part 200.2272723 magnetization 0.1331511
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.012757 electrons x Angstroem
Tr[quadrupol] -14314.748603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.600709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25466E-01 rms(broyden)= 0.25465E-01
rms(prec ) = 0.26576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
23.4723 9.0076 2.2998 2.2998 2.4472 2.4472 2.1808 1.5083 1.3031 1.3031
1.2298 0.9629 0.9629 0.7850 0.7850 0.5940 0.5940 0.7000 0.6705 0.6705
0.6360 0.6360 0.5300 0.1066 0.3912 0.3518 0.3328 0.3328 0.3020 0.3020
0.3011 0.2127 0.2673 0.2589 0.2542 0.2484 0.2393 0.1955 0.1905 0.1592
0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25304216
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404965.93457193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13251484
PAW double counting = 61412.37519051 -59790.77015639
entropy T*S EENTRO = 0.00017967
eigenvalues EBANDS = -2564.48279360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15062509 eV
energy without entropy = -417.15080476 energy(sigma->0) = -417.15068498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.1054859E+00 (-0.1784295E-03)
number of electron 674.0000011 magnetization 0.0532186
augmentation part 200.2303311 magnetization 0.0669762
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.005038 electrons x Angstroem
Tr[quadrupol] -14314.607996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.222208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12685E-01 rms(broyden)= 0.12684E-01
rms(prec ) = 0.13217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
23.5157 10.2753 2.6260 2.6260 2.2995 2.2995 2.3503 1.3151 1.3151 1.2187
1.2187 0.9438 0.9438 0.9315 0.9315 0.7268 0.7268 0.5949 0.5949 0.6906
0.6359 0.6359 0.5651 0.4416 0.1066 0.3846 0.3437 0.3437 0.3023 0.3023
0.3089 0.3007 0.2127 0.2676 0.2569 0.2543 0.2468 0.2397 0.1955 0.1905
0.1592 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87454484
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404962.00071308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01326909
PAW double counting = 61421.86859043 -59800.35858504
entropy T*S EENTRO = -0.00006731
eigenvalues EBANDS = -2567.92911954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25611097 eV
energy without entropy = -417.25604365 energy(sigma->0) = -417.25608853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.5116278E-01 (-0.4427405E-04)
number of electron 674.0000011 magnetization 0.0233224
augmentation part 200.2348387 magnetization 0.0351918
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000480 electrons x Angstroem
Tr[quadrupol] -14314.560008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.019733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E-01 rms(broyden)= 0.10900E-01
rms(prec ) = 0.12532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
23.5474 10.9158 2.7211 2.7211 2.3970 2.2998 2.2998 1.3151 1.3151 1.2777
1.2777 1.1283 0.9503 0.9503 0.7433 0.7433 0.7766 0.7334 0.5946 0.5946
0.6336 0.6336 0.5450 0.4605 0.4605 0.1066 0.3585 0.3585 0.3196 0.3196
0.3014 0.3014 0.2951 0.2127 0.2669 0.2573 0.2541 0.2466 0.2391 0.1955
0.1905 0.1592 0.1738 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63260477
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404960.47971662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95046818
PAW double counting = 61427.45925386 -59806.03792089
entropy T*S EENTRO = -0.00022154
eigenvalues EBANDS = -2569.10771116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30727375 eV
energy without entropy = -417.30705221 energy(sigma->0) = -417.30719990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1336120E-01 (-0.1881348E-04)
number of electron 674.0000011 magnetization -0.0009501
augmentation part 200.2372075 magnetization 0.0078189
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005760 electrons x Angstroem
Tr[quadrupol] -14314.559996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.219667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10685E-01 rms(broyden)= 0.10684E-01
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
23.3368 11.2262 2.1511 2.1511 2.5845 2.5845 1.9419 1.1767 1.1767 1.1690
1.1690 0.6198 0.6198 0.7490 0.7490 0.6635 0.6635 0.6859 0.6859 0.6003
0.4744 0.1193 0.3899 0.3713 0.3555 0.1590 0.1679 0.1740 0.1905 0.1954
0.2127 0.3278 0.3123 0.2979 0.2391 0.2768 0.2455 0.2542 0.2566 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43267006
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404960.53099664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93605755
PAW double counting = 61428.73626041 -59807.34514032
entropy T*S EENTRO = -0.00024640
eigenvalues EBANDS = -2568.82520927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32063495 eV
energy without entropy = -417.32038855 energy(sigma->0) = -417.32055282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.2503363E-02 (-0.1360750E-04)
number of electron 674.0000011 magnetization -0.0026521
augmentation part 200.2343559 magnetization 0.0025628
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.013805 electrons x Angstroem
Tr[quadrupol] -14314.611400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.485307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51408E-02 rms(broyden)= 0.51403E-02
rms(prec ) = 0.61833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
23.3767 11.6930 2.1441 2.1441 2.4530 2.4530 2.3966 1.4129 1.2518 1.2518
0.8757 0.8757 0.6056 0.6056 0.6851 0.6851 0.6943 0.6943 0.6837 0.6288
0.4843 0.4843 0.1186 0.3831 0.3647 0.3569 0.1590 0.1679 0.1740 0.1905
0.1954 0.2127 0.3226 0.3123 0.2979 0.2388 0.2447 0.2540 0.2566 0.2650
0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16702540
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404962.62202130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95260442
PAW double counting = 61424.11059425 -59802.65454152
entropy T*S EENTRO = -0.00012699
eigenvalues EBANDS = -2566.55264222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32313832 eV
energy without entropy = -417.32301132 energy(sigma->0) = -417.32309599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8229
total energy-change (2. order) :-0.2704459E-02 (-0.4268753E-05)
number of electron 674.0000011 magnetization -0.0270552
augmentation part 200.2339254 magnetization -0.0230384
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.016983 electrons x Angstroem
Tr[quadrupol] -14314.625726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.546376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41974E-02 rms(broyden)= 0.41972E-02
rms(prec ) = 0.54893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
23.4324 11.8709 2.1471 2.1471 2.5500 2.5500 2.3946 1.4336 1.2978 1.2978
0.9139 0.9139 0.6026 0.6026 0.7167 0.7167 0.6814 0.6814 0.6639 0.6639
0.5889 0.4830 0.1186 0.3920 0.3714 0.3579 0.3385 0.1590 0.1679 0.1740
0.1905 0.1954 0.2127 0.3172 0.3086 0.2968 0.2390 0.2443 0.2550 0.2550
0.2620 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10595280
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404963.12890495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95240704
PAW double counting = 61424.08398698 -59802.62671199
entropy T*S EENTRO = -0.00017059
eigenvalues EBANDS = -2565.98837172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32584278 eV
energy without entropy = -417.32567218 energy(sigma->0) = -417.32578591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7438
total energy-change (2. order) :-0.1534693E-02 (-0.2501863E-05)
number of electron 674.0000011 magnetization -0.0265111
augmentation part 200.2338530 magnetization -0.0178883
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.018494 electrons x Angstroem
Tr[quadrupol] -14314.634860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.594987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34138E-02 rms(broyden)= 0.34136E-02
rms(prec ) = 0.38839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
23.4262 11.9539 2.1403 2.1403 2.6418 2.6418 2.3309 1.2220 1.2220 1.2730
1.0941 1.0941 0.6101 0.6101 0.7454 0.7454 0.6615 0.6615 0.7110 0.7110
0.6134 0.5054 0.4725 0.1139 0.3841 0.3589 0.3589 0.1590 0.3285 0.1679
0.1740 0.3126 0.1905 0.1953 0.2127 0.2963 0.2899 0.2676 0.2386 0.2444
0.2583 0.2556 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05734042
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404963.51143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95191389
PAW double counting = 61423.79923750 -59802.34390095
entropy T*S EENTRO = -0.00014013
eigenvalues EBANDS = -2565.55635809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32737747 eV
energy without entropy = -417.32723734 energy(sigma->0) = -417.32733076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6858
total energy-change (2. order) :-0.7344394E-03 (-0.1194164E-05)
number of electron 674.0000011 magnetization -0.0054995
augmentation part 200.2339547 magnetization 0.0028755
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.020637 electrons x Angstroem
Tr[quadrupol] -14314.648455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.602363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28243E-02 rms(broyden)= 0.28241E-02
rms(prec ) = 0.31698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
23.3910 12.0145 2.1177 2.1177 2.6465 2.6465 2.3420 1.4659 1.4659 1.2125
1.2125 0.8514 0.8514 0.6185 0.6185 0.7485 0.7485 0.7613 0.6622 0.6622
0.6210 0.5594 0.4851 0.1140 0.3833 0.3735 0.3629 0.3520 0.1590 0.1679
0.1740 0.3198 0.3130 0.1905 0.1954 0.2127 0.2977 0.2757 0.2669 0.2388
0.2438 0.2560 0.2550 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04996214
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404963.94431955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95261834
PAW double counting = 61423.76701054 -59802.31480157
entropy T*S EENTRO = -0.00013412
eigenvalues EBANDS = -2565.11441734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32811191 eV
energy without entropy = -417.32797779 energy(sigma->0) = -417.32806720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.5340613E-03 (-0.9664323E-06)
number of electron 674.0000011 magnetization 0.0051472
augmentation part 200.2337898 magnetization 0.0089078
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.023296 electrons x Angstroem
Tr[quadrupol] -14314.666721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.610458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17740E-02 rms(broyden)= 0.17737E-02
rms(prec ) = 0.22543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
18.9337 12.0953 1.9779 1.9779 2.7704 2.2839 2.2839 1.9585 1.0854 0.9661
0.9661 0.7121 0.7121 0.8449 0.7385 0.5524 0.5524 0.6204 0.6204 0.5190
0.4545 0.1284 0.3920 0.3689 0.3450 0.3307 0.1589 0.1679 0.1739 0.1906
0.1951 0.3144 0.2987 0.2706 0.2680 0.2582 0.2551 0.2390 0.2421 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04186368
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404964.60892393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95479621
PAW double counting = 61423.77348115 -59802.32304967
entropy T*S EENTRO = -0.00013942
eigenvalues EBANDS = -2564.44264365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32864597 eV
energy without entropy = -417.32850655 energy(sigma->0) = -417.32859950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.4704443E-03 (-0.6731602E-06)
number of electron 674.0000011 magnetization -0.0021202
augmentation part 200.2332093 magnetization -0.0010799
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.025313 electrons x Angstroem
Tr[quadrupol] -14314.684783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.587799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16790E-02 rms(broyden)= 0.16787E-02
rms(prec ) = 0.22177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
18.9458 12.0966 3.0624 1.9547 1.9547 2.5350 2.2367 2.0591 1.2299 0.9510
0.9510 1.0076 0.7121 0.7121 0.7205 0.7127 0.5628 0.5628 0.5864 0.5191
0.4984 0.1291 0.3892 0.3892 0.3710 0.1589 0.1679 0.1739 0.1950 0.1905
0.3358 0.3299 0.3101 0.2981 0.2712 0.2668 0.2578 0.2549 0.2390 0.2419
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06452018
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404965.27041262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95730556
PAW double counting = 61423.39872264 -59801.94465259
entropy T*S EENTRO = -0.00015039
eigenvalues EBANDS = -2563.81041885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32911641 eV
energy without entropy = -417.32896603 energy(sigma->0) = -417.32906628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6522
total energy-change (2. order) :-0.6783554E-03 (-0.6687928E-06)
number of electron 674.0000011 magnetization -0.0107331
augmentation part 200.2330657 magnetization -0.0088334
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.026618 electrons x Angstroem
Tr[quadrupol] -14314.708491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.379845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93543E-03 rms(broyden)= 0.93493E-03
rms(prec ) = 0.10432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
19.4773 12.0422 3.6206 2.6137 1.8883 1.8883 2.1938 1.9743 1.5207 1.1142
1.1142 0.9761 0.7183 0.7183 0.7428 0.7428 0.5724 0.5724 0.6681 0.5681
0.5078 0.4293 0.1274 0.4029 0.3726 0.3565 0.1587 0.3331 0.1679 0.1738
0.1946 0.1905 0.3210 0.3026 0.2965 0.2710 0.2667 0.2583 0.2550 0.2389
0.2419 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27247219
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404965.80549685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95857669
PAW double counting = 61423.10815420 -59801.65490734
entropy T*S EENTRO = -0.00014734
eigenvalues EBANDS = -2563.48441598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32979477 eV
energy without entropy = -417.32964743 energy(sigma->0) = -417.32974566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6529
total energy-change (2. order) :-0.5582376E-03 (-0.5768482E-06)
number of electron 674.0000011 magnetization -0.0065293
augmentation part 200.2330799 magnetization -0.0027847
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.030079 electrons x Angstroem
Tr[quadrupol] -14314.657941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.506176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23422E-02 rms(broyden)= 0.23420E-02
rms(prec ) = 0.32690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
19.5812 12.0535 4.2596 2.0024 2.0024 2.6342 2.3510 1.8551 1.8551 1.0415
1.0415 0.7101 0.7101 0.8982 0.8070 0.8070 0.5800 0.5800 0.6633 0.6254
0.5622 0.5047 0.0834 0.3937 0.3937 0.3738 0.1591 0.1679 0.1738 0.1952
0.1905 0.3476 0.3331 0.3167 0.3024 0.2953 0.2710 0.2670 0.2602 0.2551
0.2468 0.2386 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14613527
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.12405307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95913813
PAW double counting = 61422.91904959 -59801.46722903
entropy T*S EENTRO = -0.00014988
eigenvalues EBANDS = -2562.03921367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33035301 eV
energy without entropy = -417.33020312 energy(sigma->0) = -417.33030305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.2831684E-03 (-0.2348296E-06)
number of electron 674.0000011 magnetization -0.0014453
augmentation part 200.2330474 magnetization 0.0011557
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.032142 electrons x Angstroem
Tr[quadrupol] -14314.636700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.088963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20758E-02 rms(broyden)= 0.20756E-02
rms(prec ) = 0.30009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
19.5461 12.1114 4.6301 2.0358 2.0358 2.6337 2.3186 1.9219 1.9219 0.9344
0.9344 0.9691 0.9691 0.7197 0.7197 0.8088 0.5966 0.5966 0.6732 0.6732
0.5631 0.5100 0.0853 0.4263 0.3912 0.3912 0.3770 0.1590 0.1679 0.1738
0.1953 0.1905 0.3374 0.3338 0.3150 0.2987 0.2927 0.2708 0.2670 0.2602
0.2550 0.2386 0.2416 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56334413
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.33191094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95962428
PAW double counting = 61422.86497828 -59801.41372032
entropy T*S EENTRO = -0.00014691
eigenvalues EBANDS = -2561.24877433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33063618 eV
energy without entropy = -417.33048926 energy(sigma->0) = -417.33058720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4150
total energy-change (2. order) :-0.9749263E-04 (-0.9180848E-07)
number of electron 674.0000011 magnetization -0.0048061
augmentation part 200.2330035 magnetization -0.0035764
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.032563 electrons x Angstroem
Tr[quadrupol] -14314.629464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -2.310636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11793E-02 rms(broyden)= 0.11789E-02
rms(prec ) = 0.16999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
11.8134 7.0312 4.2777 2.0256 2.0256 2.4017 2.4017 1.9795 1.4379 1.1706
0.8577 0.8577 0.7938 0.7938 0.6697 0.6697 0.5559 0.5559 0.5847 0.5847
0.0447 0.5127 0.4347 0.3794 0.3738 0.1588 0.1739 0.1905 0.1679 0.3316
0.3217 0.3135 0.2928 0.2834 0.2699 0.2649 0.2547 0.2468 0.2381 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34167021
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.42504788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95992464
PAW double counting = 61422.87534362 -59801.42423951
entropy T*S EENTRO = -0.00014431
eigenvalues EBANDS = -2560.93421009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33073367 eV
energy without entropy = -417.33058935 energy(sigma->0) = -417.33068556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5837
total energy-change (2. order) :-0.5960074E-04 (-0.2753782E-06)
number of electron 674.0000011 magnetization -0.0076544
augmentation part 200.2330537 magnetization -0.0058841
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.031810 electrons x Angstroem
Tr[quadrupol] -14314.633369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.257240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10804E-02 rms(broyden)= 0.10798E-02
rms(prec ) = 0.14936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
11.8840 6.7324 4.6218 2.0958 2.0958 2.3837 2.3837 2.0450 1.5733 1.1832
0.8192 0.8192 0.8658 0.8658 0.6787 0.6787 0.5665 0.5665 0.0362 0.6022
0.6022 0.5697 0.4323 0.1588 0.1680 0.1738 0.1905 0.3720 0.3720 0.3436
0.3436 0.3230 0.3174 0.2918 0.2796 0.2697 0.2657 0.2553 0.2376 0.2408
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39506843
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.55356830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96028074
PAW double counting = 61422.71443227 -59801.26265958
entropy T*S EENTRO = -0.00013018
eigenvalues EBANDS = -2560.86018631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33079327 eV
energy without entropy = -417.33066309 energy(sigma->0) = -417.33074988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3809
total energy-change (2. order) :-0.9664783E-04 (-0.6120400E-07)
number of electron 674.0000011 magnetization -0.0070156
augmentation part 200.2330473 magnetization -0.0045534
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.031670 electrons x Angstroem
Tr[quadrupol] -14314.637570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.152759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11032E-02 rms(broyden)= 0.11028E-02
rms(prec ) = 0.15272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
11.9581 6.4289 4.8884 2.1145 2.1145 2.3830 2.3830 2.2129 1.7093 1.1789
0.9086 0.8625 0.8625 0.7014 0.7014 0.7524 0.5660 0.5660 0.7002 0.0361
0.6286 0.5751 0.4587 0.4587 0.3925 0.3688 0.1588 0.1679 0.1738 0.1905
0.3416 0.3232 0.3191 0.2909 0.2985 0.2698 0.2665 0.2369 0.2553 0.2526
0.2470 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49954909
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.58696478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96032128
PAW double counting = 61422.69640920 -59801.24500360
entropy T*S EENTRO = -0.00012973
eigenvalues EBANDS = -2560.93104105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33088992 eV
energy without entropy = -417.33076018 energy(sigma->0) = -417.33084667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.7955167E-04 (-0.2060305E-07)
number of electron 674.0000011 magnetization -0.0060784
augmentation part 200.2330562 magnetization -0.0037913
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.031527 electrons x Angstroem
Tr[quadrupol] -14314.640846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.048977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10481E-02 rms(broyden)= 0.10477E-02
rms(prec ) = 0.14622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
12.0343 6.3657 4.8925 2.1305 2.1305 2.4158 2.4158 2.2729 1.7317 1.1402
1.1402 0.8794 0.8794 0.6995 0.6995 0.7207 0.7207 0.5677 0.5677 0.0353
0.6648 0.5830 0.5014 0.5014 0.3950 0.3712 0.1587 0.1679 0.1737 0.1905
0.3470 0.3262 0.3208 0.3011 0.2909 0.2366 0.2410 0.2435 0.2745 0.2700
0.2516 0.2554 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60333154
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.61313876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96035614
PAW double counting = 61422.71828332 -59801.26732234
entropy T*S EENTRO = -0.00012976
eigenvalues EBANDS = -2561.00831926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33096947 eV
energy without entropy = -417.33083971 energy(sigma->0) = -417.33092621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.2861231E-04 (-0.7554941E-08)
number of electron 674.0000011 magnetization -0.0045302
augmentation part 200.2330572 magnetization -0.0024977
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.031409 electrons x Angstroem
Tr[quadrupol] -14314.643797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.947625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77545E-03 rms(broyden)= 0.77490E-03
rms(prec ) = 0.10739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
12.0679 6.3371 5.0327 2.1343 2.1343 2.5822 2.3167 2.3167 1.8648 1.2094
1.2094 0.7007 0.7007 0.8648 0.8648 0.7671 0.7671 0.5671 0.5671 0.0368
0.6395 0.6020 0.5370 0.5104 0.5104 0.3868 0.3726 0.1589 0.1676 0.1737
0.1872 0.1914 0.3363 0.3238 0.3163 0.2972 0.2898 0.2372 0.2404 0.2482
0.2544 0.2575 0.2697 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70468353
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.61002711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96031224
PAW double counting = 61422.74393081 -59801.29317895
entropy T*S EENTRO = -0.00013086
eigenvalues EBANDS = -2561.11255740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33099808 eV
energy without entropy = -417.33086722 energy(sigma->0) = -417.33095446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2804
total energy-change (2. order) :-0.3735159E-04 (-0.1921221E-07)
number of electron 674.0000011 magnetization 0.0003341
augmentation part 200.2330217 magnetization 0.0019504
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.031546 electrons x Angstroem
Tr[quadrupol] -14314.642051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.956112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26640E-03 rms(broyden)= 0.26474E-03
rms(prec ) = 0.28124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
12.0174 4.4376 4.4376 2.4210 1.9140 1.9140 1.7187 1.3085 1.3085 1.1659
0.9128 0.9128 0.7962 0.7962 0.4522 0.4522 0.6808 0.6808 0.6826 0.0220
0.5744 0.5189 0.3822 0.3822 0.3722 0.1676 0.1908 0.1845 0.1736 0.3333
0.3178 0.3080 0.2885 0.2742 0.2673 0.2673 0.2558 0.2404 0.2480 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69619616
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.62636872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96037427
PAW double counting = 61422.77527301 -59801.32462672
entropy T*S EENTRO = -0.00013342
eigenvalues EBANDS = -2561.08771967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33103543 eV
energy without entropy = -417.33090201 energy(sigma->0) = -417.33099096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3538
total energy-change (2. order) :-0.2636162E-04 (-0.5708805E-07)
number of electron 674.0000011 magnetization -0.0028790
augmentation part 200.2329566 magnetization -0.0025783
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.031314 electrons x Angstroem
Tr[quadrupol] -14314.645715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.848276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26056E-03 rms(broyden)= 0.25892E-03
rms(prec ) = 0.34602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
12.1111 4.1442 4.1442 2.5736 2.1526 2.1526 1.7266 1.6786 1.2397 1.0611
0.9290 0.9290 0.8202 0.8202 0.7370 0.7370 0.4515 0.4515 0.6972 0.0222
0.6079 0.5892 0.4319 0.3832 0.3717 0.1677 0.1907 0.1772 0.1737 0.2060
0.3352 0.3257 0.3117 0.3036 0.2819 0.2748 0.2689 0.2575 0.2371 0.2429
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80403301
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.65759744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96054177
PAW double counting = 61422.82805772 -59801.37734644
entropy T*S EENTRO = -0.00013589
eigenvalues EBANDS = -2561.16458418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33106179 eV
energy without entropy = -417.33092591 energy(sigma->0) = -417.33101650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.5338551E-04 (-0.1408765E-07)
number of electron 674.0000011 magnetization -0.0025360
augmentation part 200.2329835 magnetization -0.0015876
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031061 electrons x Angstroem
Tr[quadrupol] -14314.648810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.740684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36433E-03 rms(broyden)= 0.36316E-03
rms(prec ) = 0.49375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
12.1153 4.3771 4.3771 2.9536 2.1340 2.1340 1.7360 1.7360 1.2833 1.0959
1.0959 0.8108 0.8108 0.7690 0.7690 0.7300 0.7300 0.4566 0.4566 0.6638
0.0220 0.5940 0.5073 0.4179 0.3835 0.3711 0.1676 0.1736 0.1736 0.1906
0.2043 0.3352 0.3174 0.3099 0.2974 0.2810 0.2745 0.2688 0.2575 0.2372
0.2420 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91162544
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.65591030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96042075
PAW double counting = 61422.78723136 -59801.33655992
entropy T*S EENTRO = -0.00013403
eigenvalues EBANDS = -2561.27375814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33111518 eV
energy without entropy = -417.33098115 energy(sigma->0) = -417.33107050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2833
total energy-change (2. order) :-0.2422218E-04 (-0.2356814E-07)
number of electron 674.0000011 magnetization -0.0005323
augmentation part 200.2329875 magnetization 0.0002967
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.030906 electrons x Angstroem
Tr[quadrupol] -14314.651414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.639797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16721E-03 rms(broyden)= 0.16463E-03
rms(prec ) = 0.17505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
12.1155 4.8753 4.8753 3.3467 2.0106 1.8114 1.4890 1.4890 1.3147 1.2120
1.2120 1.0693 1.0693 0.7606 0.7606 0.7741 0.7741 0.6732 0.4428 0.4428
0.6020 0.0231 0.5656 0.4161 0.4161 0.3841 0.3675 0.1677 0.1730 0.1730
0.1904 0.2003 0.3348 0.3175 0.3085 0.2951 0.2798 0.2753 0.2688 0.2568
0.2371 0.2420 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01251324
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.64713713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96033595
PAW double counting = 61422.79478866 -59801.34409740
entropy T*S EENTRO = -0.00013578
eigenvalues EBANDS = -2561.38337659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33113940 eV
energy without entropy = -417.33100363 energy(sigma->0) = -417.33109414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3121
total energy-change (2. order) :-0.2684868E-04 (-0.3160741E-07)
number of electron 674.0000011 magnetization -0.0013746
augmentation part 200.2329913 magnetization -0.0010862
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.030719 electrons x Angstroem
Tr[quadrupol] -14314.654371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.538222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94023E-04 rms(broyden)= 0.89389E-04
rms(prec ) = 0.11043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
12.1681 5.0342 5.0342 4.0352 2.4150 1.8004 1.4134 1.4134 1.6132 1.1342
1.1342 1.2801 1.0667 0.9516 0.0208 0.7896 0.4570 0.4570 0.7478 0.6593
0.6593 0.6120 0.6120 0.5560 0.4169 0.3845 0.1677 0.1728 0.1728 0.1904
0.3690 0.3497 0.2001 0.3248 0.3166 0.3077 0.2937 0.2797 0.2747 0.2689
0.2561 0.2375 0.2417 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11408834
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.65234720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96030773
PAW double counting = 61422.81916498 -59801.36840436
entropy T*S EENTRO = -0.00013569
eigenvalues EBANDS = -2561.47980970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33116625 eV
energy without entropy = -417.33103056 energy(sigma->0) = -417.33112102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2951
total energy-change (2. order) :-0.2188626E-04 (-0.2143945E-07)
number of electron 674.0000011 magnetization -0.0019434
augmentation part 200.2330134 magnetization -0.0015413
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.030493 electrons x Angstroem
Tr[quadrupol] -14314.661721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.344936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80349E-04 rms(broyden)= 0.74874E-04
rms(prec ) = 0.77412E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
12.0048 5.7619 5.4088 3.9785 2.3789 1.8299 1.5765 1.2907 1.2279 1.1074
1.1074 0.8274 0.8274 0.8651 0.6063 0.6063 0.6865 0.6865 0.0189 0.5734
0.4065 0.4065 0.4095 0.1728 0.1728 0.1672 0.3923 0.3775 0.3541 0.2047
0.3297 0.3219 0.3049 0.2926 0.2798 0.2690 0.2590 0.2372 0.2428 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30737440
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.63402626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96017232
PAW double counting = 61422.81837207 -59801.36751175
entropy T*S EENTRO = -0.00013574
eigenvalues EBANDS = -2561.69140283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33118814 eV
energy without entropy = -417.33105239 energy(sigma->0) = -417.33114289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2554
total energy-change (2. order) :-0.9089577E-05 (-0.1279142E-07)
number of electron 674.0000011 magnetization -0.0019434
augmentation part 200.2330134 magnetization -0.0015413
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.030231 electrons x Angstroem
Tr[quadrupol] -14314.702009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.521606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13070454
Ewald energy TEWEN = 355080.32533634
-Hartree energ DENC = -404966.61932141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96009571
PAW double counting = 61422.81787950 -59801.36693282
entropy T*S EENTRO = -0.00013492
eigenvalues EBANDS = -2562.52945750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33119723 eV
energy without entropy = -417.33106231 energy(sigma->0) = -417.33115225
--------------------------------------------------------------------------------------------------------
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 -73.8990 2 -73.8897 3 -73.8960 4 -73.9003 5 -73.8940
6 -73.8861 7 -73.8902 8 -73.8878 9 -73.9066 10 -73.8902
11 -73.9009 12 -73.8854 13 -73.9001 14 -73.9055 15 -73.9019
16 -73.8959 17 -74.4185 18 -74.4233 19 -74.4037 20 -74.4099
21 -74.4136 22 -74.4130 23 -74.4002 24 -74.4233 25 -74.4054
26 -74.4081 27 -74.4147 28 -74.4118 29 -74.4210 30 -74.4241
31 -74.4211 32 -74.4097 33 -74.4189 34 -74.4068 35 -74.4351
36 -74.4187 37 -74.4171 38 -74.4091 39 -74.4110 40 -74.4220
41 -74.4026 42 -74.4014 43 -74.4081 44 -74.3990 45 -74.3968
46 -74.4127 47 -74.4621 48 -74.4050 49 -73.8767 50 -73.9055
51 -73.9323 52 -73.9220 53 -74.0842 54 -73.8676 55 -73.9025
56 -73.9166 57 -73.9163 58 -73.8948 59 -73.9135 60 -73.8931
61 -73.9133 62 -73.9090 63 -73.8798 64 -73.9169 65 -40.4209
66 -40.3878 67 -39.7076 68 -40.4720 69 -76.6616 70 -76.8424
71 -76.6958 72 -75.7853 73 -95.0892
E-fermi : -0.2466 XC(G=0): -5.1180 alpha+bet : -5.3846
Fermi energy: -0.2465811142
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1666 1.00000
2 -21.2777 1.00000
3 -20.7653 1.00000
4 -20.4615 1.00000
5 -12.7362 1.00000
6 -9.9290 1.00000
7 -9.8424 1.00000
8 -9.1408 1.00000
9 -8.4929 1.00000
10 -8.0158 1.00000
11 -8.0085 1.00000
12 -8.0058 1.00000
13 -8.0036 1.00000
14 -7.9997 1.00000
15 -7.9968 1.00000
16 -7.4503 1.00000
17 -7.3279 1.00000
18 -7.2470 1.00000
19 -7.0814 1.00000
20 -7.0762 1.00000
21 -7.0714 1.00000
22 -6.9762 1.00000
23 -6.9334 1.00000
24 -6.9309 1.00000
25 -6.9293 1.00000
26 -6.9207 1.00000
27 -6.9159 1.00000
28 -6.9147 1.00000
29 -6.9119 1.00000
30 -6.9061 1.00000
31 -6.7454 1.00000
32 -6.4848 1.00000
33 -6.4717 1.00000
34 -6.4689 1.00000
35 -6.3748 1.00000
36 -6.1745 1.00000
37 -6.1734 1.00000
38 -6.1712 1.00000
39 -6.1689 1.00000
40 -6.1649 1.00000
41 -6.1642 1.00000
42 -6.1604 1.00000
43 -6.1592 1.00000
44 -6.1589 1.00000
45 -6.1560 1.00000
46 -6.1550 1.00000
47 -6.1513 1.00000
48 -6.1494 1.00000
49 -6.1457 1.00000
50 -6.0928 1.00000
51 -6.0678 1.00000
52 -6.0660 1.00000
53 -6.0255 1.00000
54 -6.0077 1.00000
55 -6.0047 1.00000
56 -5.9977 1.00000
57 -5.9947 1.00000
58 -5.9939 1.00000
59 -5.9702 1.00000
60 -5.8333 1.00000
61 -5.8117 1.00000
62 -5.8096 1.00000
63 -5.8052 1.00000
64 -5.7953 1.00000
65 -5.7271 1.00000
66 -5.6858 1.00000
67 -5.6815 1.00000
68 -5.6808 1.00000
69 -5.6770 1.00000
70 -5.6740 1.00000
71 -5.6733 1.00000
72 -5.6545 1.00000
73 -5.3429 1.00000
74 -5.3341 1.00000
75 -5.3319 1.00000
76 -5.3285 1.00000
77 -5.3279 1.00000
78 -5.3172 1.00000
79 -5.2505 1.00000
80 -5.2356 1.00000
81 -5.2211 1.00000
82 -5.1905 1.00000
83 -5.1741 1.00000
84 -5.1696 1.00000
85 -5.1678 1.00000
86 -5.1636 1.00000
87 -5.1611 1.00000
88 -5.1343 1.00000
89 -5.1314 1.00000
90 -5.1291 1.00000
91 -5.1262 1.00000
92 -5.1225 1.00000
93 -5.1174 1.00000
94 -4.7724 1.00000
95 -4.7366 1.00000
96 -4.7280 1.00000
97 -4.7189 1.00000
98 -4.7139 1.00000
99 -4.7109 1.00000
100 -4.6928 1.00000
101 -4.6712 1.00000
102 -4.6682 1.00000
103 -4.6639 1.00000
104 -4.6618 1.00000
105 -4.6588 1.00000
106 -4.6577 1.00000
107 -4.6556 1.00000
108 -4.6522 1.00000
109 -4.6506 1.00000
110 -4.6472 1.00000
111 -4.6415 1.00000
112 -4.6002 1.00000
113 -4.5322 1.00000
114 -4.5292 1.00000
115 -4.5251 1.00000
116 -4.5227 1.00000
117 -4.5222 1.00000
118 -4.5149 1.00000
119 -4.2965 1.00000
120 -4.2452 1.00000
121 -4.2448 1.00000
122 -4.2366 1.00000
123 -4.2295 1.00000
124 -4.2264 1.00000
125 -4.2220 1.00000
126 -4.2200 1.00000
127 -4.2107 1.00000
128 -4.1567 1.00000
129 -4.1533 1.00000
130 -4.1389 1.00000
131 -4.1166 1.00000
132 -4.1045 1.00000
133 -4.0861 1.00000
134 -4.0752 1.00000
135 -4.0740 1.00000
136 -4.0688 1.00000
137 -4.0680 1.00000
138 -3.9859 1.00000
139 -3.9396 1.00000
140 -3.9357 1.00000
141 -3.9322 1.00000
142 -3.9291 1.00000
143 -3.9255 1.00000
144 -3.9140 1.00000
145 -3.9094 1.00000
146 -3.9044 1.00000
147 -3.8719 1.00000
148 -3.7975 1.00000
149 -3.7957 1.00000
150 -3.7059 1.00000
151 -3.7020 1.00000
152 -3.6991 1.00000
153 -3.6964 1.00000
154 -3.6881 1.00000
155 -3.6712 1.00000
156 -3.6094 1.00000
157 -3.5953 1.00000
158 -3.5945 1.00000
159 -3.5706 1.00000
160 -3.4558 1.00000
161 -3.4509 1.00000
162 -3.4442 1.00000
163 -3.4397 1.00000
164 -3.4378 1.00000
165 -3.4366 1.00000
166 -3.3759 1.00000
167 -3.3487 1.00000
168 -3.3441 1.00000
169 -3.3420 1.00000
170 -3.3334 1.00000
171 -3.3242 1.00000
172 -3.3197 1.00000
173 -3.3168 1.00000
174 -3.2860 1.00000
175 -3.2732 1.00000
176 -3.2673 1.00000
177 -3.2594 1.00000
178 -3.2541 1.00000
179 -3.2512 1.00000
180 -3.2495 1.00000
181 -3.2463 1.00000
182 -3.2428 1.00000
183 -3.2403 1.00000
184 -3.2372 1.00000
185 -3.2347 1.00000
186 -3.2328 1.00000
187 -3.2306 1.00000
188 -3.2277 1.00000
189 -3.2271 1.00000
190 -3.2194 1.00000
191 -3.2155 1.00000
192 -3.2147 1.00000
193 -3.2084 1.00000
194 -3.1679 1.00000
195 -3.1188 1.00000
196 -3.1116 1.00000
197 -3.1073 1.00000
198 -3.1004 1.00000
199 -3.0985 1.00000
200 -3.0831 1.00000
201 -3.0610 1.00000
202 -3.0504 1.00000
203 -3.0436 1.00000
204 -3.0382 1.00000
205 -3.0268 1.00000
206 -3.0092 1.00000
207 -2.9800 1.00000
208 -2.9569 1.00000
209 -2.9464 1.00000
210 -2.9395 1.00000
211 -2.9293 1.00000
212 -2.9276 1.00000
213 -2.9168 1.00000
214 -2.9130 1.00000
215 -2.8881 1.00000
216 -2.7714 1.00000
217 -2.5479 1.00000
218 -2.5388 1.00000
219 -2.5381 1.00000
220 -2.5360 1.00000
221 -2.5271 1.00000
222 -2.5258 1.00000
223 -2.5210 1.00000
224 -2.4810 1.00000
225 -2.4791 1.00000
226 -2.4739 1.00000
227 -2.4692 1.00000
228 -2.4666 1.00000
229 -2.4597 1.00000
230 -2.4202 1.00000
231 -2.4156 1.00000
232 -2.4087 1.00000
233 -2.3873 1.00000
234 -2.3503 1.00000
235 -2.3436 1.00000
236 -2.3041 1.00000
237 -2.2764 1.00000
238 -2.2719 1.00000
239 -2.2655 1.00000
240 -2.2611 1.00000
241 -2.2568 1.00000
242 -2.2501 1.00000
243 -2.1826 1.00000
244 -2.1778 1.00000
245 -2.1766 1.00000
246 -2.1714 1.00000
247 -2.1572 1.00000
248 -2.0766 1.00000
249 -1.9076 1.00000
250 -1.8914 1.00000
251 -1.8874 1.00000
252 -1.8714 1.00000
253 -1.8700 1.00000
254 -1.8682 1.00000
255 -1.8363 1.00000
256 -1.8156 1.00000
257 -1.8119 1.00000
258 -1.8019 1.00000
259 -1.7949 1.00000
260 -1.7887 1.00000
261 -1.7874 1.00000
262 -1.7861 1.00000
263 -1.7645 1.00000
264 -1.7601 1.00000
265 -1.7586 1.00000
266 -1.7552 1.00000
267 -1.7537 1.00000
268 -1.7428 1.00000
269 -1.5999 1.00000
270 -1.5908 1.00000
271 -1.5864 1.00000
272 -1.5793 1.00000
273 -1.5701 1.00000
274 -1.5651 1.00000
275 -1.5357 1.00000
276 -1.5210 1.00000
277 -1.5190 1.00000
278 -1.5156 1.00000
279 -1.5023 1.00000
280 -1.4849 1.00000
281 -1.4731 1.00000
282 -1.4687 1.00000
283 -1.4608 1.00000
284 -1.4539 1.00000
285 -1.4472 1.00000
286 -1.4365 1.00000
287 -1.4250 1.00000
288 -1.3199 1.00000
289 -1.3137 1.00000
290 -1.3073 1.00000
291 -1.3040 1.00000
292 -1.2968 1.00000
293 -1.2936 1.00000
294 -1.2781 1.00000
295 -1.1966 1.00000
296 -1.1905 1.00000
297 -1.1844 1.00000
298 -1.0220 1.00000
299 -0.9971 1.00000
300 -0.9833 1.00000
301 -0.7962 1.00000
302 -0.7875 1.00000
303 -0.7813 1.00000
304 -0.7782 1.00000
305 -0.7765 1.00000
306 -0.7721 1.00000
307 -0.7189 1.00000
308 -0.7143 1.00000
309 -0.6500 1.00000
310 -0.6003 1.00000
311 -0.5884 1.00000
312 -0.5819 1.00000
313 -0.5795 1.00000
314 -0.5629 1.00000
315 -0.5229 1.00000
316 -0.4686 1.00000
317 -0.4591 1.00000
318 -0.4163 1.00001
319 -0.3813 1.00047
320 -0.3777 1.00066
321 -0.3751 1.00084
322 -0.2785 0.93689
323 -0.2584 0.69404
324 -0.2203 0.11636
325 -0.2162 0.07631
326 -0.2134 0.05364
327 -0.2104 0.03195
328 -0.2084 0.02001
329 -0.2060 0.00726
330 -0.2034 -0.00444
331 -0.1992 -0.01872
332 -0.1956 -0.02703
333 -0.1905 -0.03360
334 -0.1889 -0.03458
335 -0.1757 -0.03108
336 -0.1457 -0.00757
337 -0.1447 -0.00707
338 -0.1396 -0.00498
339 -0.0130 -0.00000
340 0.0045 -0.00000
341 0.0216 -0.00000
342 0.0238 -0.00000
343 0.0332 -0.00000
344 0.0345 -0.00000
345 0.0368 -0.00000
346 0.0430 -0.00000
347 0.0486 -0.00000
348 0.0514 -0.00000
349 0.0564 -0.00000
350 0.0581 -0.00000
351 0.0634 -0.00000
352 0.0668 -0.00000
353 0.1693 -0.00000
354 0.3306 -0.00000
355 0.3346 -0.00000
356 0.3413 -0.00000
357 0.3657 -0.00000
358 0.3662 -0.00000
359 0.3682 -0.00000
360 0.4384 -0.00000
361 0.6927 -0.00000
362 0.7115 -0.00000
363 0.7570 -0.00000
364 1.8181 0.00000
365 1.8202 0.00000
366 1.8227 0.00000
367 1.8232 0.00000
368 1.8252 0.00000
369 1.8262 0.00000
370 2.0499 0.00000
371 2.0649 0.00000
372 2.1262 0.00000
373 2.1375 0.00000
374 2.1430 0.00000
375 2.1458 0.00000
376 2.1627 0.00000
377 2.1857 0.00000
378 2.2557 0.00000
379 2.3389 0.00000
380 2.3493 0.00000
381 2.3523 0.00000
382 2.3597 0.00000
383 2.3650 0.00000
384 2.4348 0.00000
385 2.4864 0.00000
386 2.4908 0.00000
387 2.5109 0.00000
388 2.8264 0.00000
389 2.8305 0.00000
390 2.8458 0.00000
391 3.1715 0.00000
392 3.4416 0.00000
393 3.4569 0.00000
394 3.4659 0.00000
395 3.5017 0.00000
396 3.5312 0.00000
397 3.6038 0.00000
398 4.2734 0.00000
399 4.3671 0.00000
400 4.4105 0.00000
401 4.4607 0.00000
402 4.4662 0.00000
403 4.5325 0.00000
404 4.6340 0.00000
405 4.8615 0.00000
406 5.2342 0.00000
407 5.2708 0.00000
408 5.2971 0.00000
409 5.3314 0.00000
410 5.3409 0.00000
411 5.3675 0.00000
412 5.4045 0.00000
413 5.5461 0.00000
414 5.7172 0.00000
415 5.7496 0.00000
416 5.8029 0.00000
417 5.8393 0.00000
418 5.8625 0.00000
419 5.8835 0.00000
420 5.9263 0.00000
421 6.0184 0.00000
422 6.1905 0.00000
423 6.2868 0.00000
424 6.3515 0.00000
425 6.3815 0.00000
426 6.3984 0.00000
427 6.4165 0.00000
428 6.4411 0.00000
429 6.5039 0.00000
430 6.5981 0.00000
431 6.7509 0.00000
432 6.7691 0.00000
433 6.8329 0.00000
434 6.8518 0.00000
435 6.8844 0.00000
436 7.0074 0.00000
437 7.0412 0.00000
438 7.1043 0.00000
439 7.1328 0.00000
440 7.1611 0.00000
441 7.2334 0.00000
442 7.3137 0.00000
443 7.3341 0.00000
444 7.3799 0.00000
445 7.4154 0.00000
446 7.4424 0.00000
447 7.4810 0.00000
448 7.5109 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1666 1.00000
2 -21.2777 1.00000
3 -20.7652 1.00000
4 -20.4614 1.00000
5 -12.7361 1.00000
6 -9.9265 1.00000
7 -9.6013 1.00000
8 -9.1411 1.00000
9 -8.9219 1.00000
10 -8.3126 1.00000
11 -8.3095 1.00000
12 -8.2532 1.00000
13 -7.6244 1.00000
14 -7.4241 1.00000
15 -7.4191 1.00000
16 -7.3487 1.00000
17 -7.2908 1.00000
18 -7.1183 1.00000
19 -7.0927 1.00000
20 -7.0851 1.00000
21 -7.0787 1.00000
22 -7.0639 1.00000
23 -6.9067 1.00000
24 -6.9031 1.00000
25 -6.8503 1.00000
26 -6.7769 1.00000
27 -6.7456 1.00000
28 -6.7412 1.00000
29 -6.7115 1.00000
30 -6.6806 1.00000
31 -6.6786 1.00000
32 -6.5944 1.00000
33 -6.5791 1.00000
34 -6.5588 1.00000
35 -6.4805 1.00000
36 -6.4655 1.00000
37 -6.4580 1.00000
38 -6.3711 1.00000
39 -6.3497 1.00000
40 -6.3465 1.00000
41 -6.3285 1.00000
42 -6.3168 1.00000
43 -6.2821 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76385
E6 (eV) : -19.9717
E8 (eV) : -17.7922
% E8 : 47.11
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 390487.22885390195.73990************ -210.96693 -193.67293 0.67960
Hartree400791.05421400517.17210************ -161.21841 -174.23126 28.48689
E(xc) -2991.52777 -2991.39069 -3009.53055 -0.19332 -0.10591 -0.16632
Local ************************809797.86822 360.98994 374.09015 -35.20122
n-local 306.24289 300.91511 241.04918 1.21124 2.45927 2.15152
augment 3337.62404 3338.47860 3448.91911 0.16628 -1.44107 -0.49613
Kinetic 9882.84820 9863.35506 10137.96197 9.24294 -5.44803 4.92792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74084 -39.67349 -26.83543 0.02214 0.01787 -0.01491
-------------------------------------------------------------------------------------
Total -67.21372 -67.81479 -1.48983 -0.74612 1.66809 0.36736
in kB -34.82054 -35.13193 -0.77182 -0.38653 0.86416 0.19031
external pressure = -23.57 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.171E+00 -.597E+00 0.288E+04 0.150E+00 0.596E+00 -.288E+04 0.222E-01 0.409E-02 -.106E+01 0.568E-03 -.258E-03 0.251E-02
0.239E+00 -.188E+01 0.107E+04 -.248E+00 0.190E+01 -.107E+04 0.728E-02 -.145E-01 -.365E+00 0.560E-04 0.793E-03 0.998E-02
-.162E+01 0.527E+00 0.107E+04 0.161E+01 -.505E+00 -.107E+04 0.828E-02 -.256E-01 -.416E+00 -.229E-03 0.319E-03 0.985E-02
-.273E+01 -.227E+01 0.107E+04 0.270E+01 0.232E+01 -.107E+04 0.363E-01 -.474E-01 -.365E+00 -.196E-03 0.548E-03 0.995E-02
0.383E+01 0.438E+00 0.108E+04 -.381E+01 -.402E+00 -.108E+04 -.241E-01 -.339E-01 -.346E+00 0.577E-03 0.106E-03 0.968E-02
-.390E+00 0.145E+01 0.106E+04 0.366E+00 -.145E+01 -.106E+04 0.217E-01 -.468E-02 -.364E+00 0.155E-03 0.325E-03 0.990E-02
0.235E+01 0.374E+01 0.107E+04 -.235E+01 -.376E+01 -.107E+04 -.101E-01 0.129E-01 -.353E+00 0.694E-03 -.367E-03 0.961E-02
0.903E+00 -.118E+01 0.107E+04 -.891E+00 0.119E+01 -.107E+04 -.609E-02 -.186E-01 -.325E+00 0.272E-03 -.218E-03 0.983E-02
0.229E+01 0.273E+01 0.107E+04 -.222E+01 -.274E+01 -.107E+04 -.834E-01 -.863E-02 -.437E+00 0.337E-03 -.544E-03 0.978E-02
-.379E+01 0.964E+00 0.107E+04 0.375E+01 -.895E+00 -.107E+04 0.417E-01 -.725E-01 -.438E+00 -.606E-03 0.454E-04 0.971E-02
-.270E+00 -.605E+01 0.107E+04 0.286E+00 0.608E+01 -.107E+04 -.152E-01 -.331E-01 -.341E+00 -.113E-03 0.109E-03 0.981E-02
0.157E+01 0.814E+00 0.108E+04 -.156E+01 -.813E+00 -.108E+04 -.123E-01 -.324E-02 -.367E+00 0.259E-03 -.162E-03 0.956E-02
0.256E+01 -.561E+01 0.107E+04 -.254E+01 0.561E+01 -.107E+04 -.250E-01 -.391E-02 -.349E+00 0.254E-03 0.344E-03 0.984E-02
-.271E+01 0.390E+01 0.107E+04 0.273E+01 -.389E+01 -.107E+04 -.174E-01 -.200E-01 -.366E+00 -.653E-03 -.478E-03 0.979E-02
-.721E+00 0.564E+00 0.107E+04 0.715E+00 -.579E+00 -.107E+04 0.474E-02 0.107E-01 -.410E+00 -.329E-03 0.338E-04 0.993E-02
-.163E+01 0.522E+01 0.107E+04 0.157E+01 -.520E+01 -.107E+04 0.730E-01 -.215E-01 -.419E+00 -.376E-03 -.325E-03 0.967E-02
0.310E+00 -.253E+01 0.106E+04 -.287E+00 0.239E+01 -.106E+04 -.206E-01 0.131E+00 -.508E+00 -.960E-04 -.519E-03 0.993E-02
0.102E+02 0.185E+02 -.741E+03 -.101E+02 -.185E+02 0.741E+03 -.102E+00 -.548E-01 0.282E+00 0.157E-03 -.416E-03 0.101E-01
0.168E+02 -.467E+01 -.735E+03 -.168E+02 0.466E+01 0.735E+03 -.642E-02 -.159E-01 0.300E+00 0.294E-03 0.346E-03 0.105E-01
0.104E+02 0.105E+02 -.756E+03 -.105E+02 -.105E+02 0.756E+03 0.446E-01 -.335E-01 0.406E+00 0.424E-03 -.333E-03 0.106E-01
0.162E+01 -.315E+01 -.760E+03 -.166E+01 0.310E+01 0.759E+03 0.364E-01 0.423E-01 0.431E+00 0.749E-04 0.576E-03 0.107E-01
0.308E+01 0.147E+02 -.768E+03 -.304E+01 -.147E+02 0.768E+03 -.398E-01 -.317E-01 0.397E+00 -.147E-03 -.210E-03 0.102E-01
-.512E+01 -.678E+01 -.772E+03 0.510E+01 0.676E+01 0.771E+03 0.200E-01 0.161E-01 0.414E+00 0.566E-04 0.519E-03 0.104E-01
0.307E+01 0.538E+01 -.772E+03 -.308E+01 -.540E+01 0.771E+03 0.139E-02 0.212E-01 0.429E+00 0.357E-03 -.235E-03 0.103E-01
0.687E+01 -.632E+01 -.766E+03 -.685E+01 0.638E+01 0.766E+03 -.245E-01 -.655E-01 0.388E+00 -.541E-04 0.422E-03 0.105E-01
-.178E+02 -.675E+01 -.752E+03 0.178E+02 0.669E+01 0.752E+03 0.287E-01 0.495E-01 0.378E+00 -.263E-03 0.508E-03 0.105E-01
-.916E+01 0.158E+02 -.743E+03 0.925E+01 -.158E+02 0.743E+03 -.811E-01 -.369E-01 0.499E+00 -.465E-03 -.346E-03 0.102E-01
-.154E+01 -.692E+01 -.732E+03 0.149E+01 0.693E+01 0.732E+03 0.276E-01 -.328E-01 0.176E+00 -.105E-03 0.295E-03 0.103E-01
-.110E+02 0.706E+01 -.769E+03 0.109E+02 -.707E+01 0.768E+03 0.631E-01 -.182E-01 0.372E+00 -.115E-03 -.255E-03 0.107E-01
-.658E+01 -.192E+02 -.758E+03 0.660E+01 0.192E+02 0.758E+03 -.169E-01 0.166E-01 0.376E+00 -.168E-05 0.121E-03 0.104E-01
-.191E+01 -.176E+01 -.773E+03 0.187E+01 0.177E+01 0.773E+03 0.394E-01 -.376E-01 0.457E+00 0.114E-03 -.527E-03 0.105E-01
0.529E+01 -.233E+02 -.778E+03 -.527E+01 0.230E+02 0.779E+03 -.178E-01 0.275E+00 -.388E-01 -.471E-06 0.451E-04 0.103E-01
-.416E+01 0.694E+01 -.770E+03 0.418E+01 -.690E+01 0.769E+03 -.213E-01 -.545E-01 0.447E+00 -.326E-03 -.501E-03 0.104E-01
0.150E+02 0.617E+02 -.244E+04 -.145E+02 -.622E+02 0.244E+04 -.455E+00 0.407E+00 0.699E+00 -.101E-03 0.197E-04 0.344E-02
0.306E+02 0.609E+02 -.260E+04 -.305E+02 -.610E+02 0.260E+04 -.978E-01 0.658E-01 0.100E+01 0.420E-04 -.316E-03 0.318E-02
0.729E+02 0.550E+02 -.250E+04 -.735E+02 -.561E+02 0.250E+04 0.543E+00 0.110E+01 0.203E+01 0.692E-04 -.222E-04 0.369E-02
-.105E+02 0.736E+02 -.258E+04 0.105E+02 -.736E+02 0.258E+04 -.104E-01 -.732E-01 0.697E+00 -.193E-03 -.381E-03 0.318E-02
0.279E+02 -.883E+02 -.243E+04 -.273E+02 0.893E+02 0.243E+04 -.593E+00 -.997E+00 0.266E+01 0.573E-06 0.283E-03 0.339E-02
0.144E+02 -.247E+02 -.261E+04 -.145E+02 0.249E+02 0.261E+04 0.101E+00 -.212E+00 0.936E+00 -.952E-04 -.161E-03 0.314E-02
0.533E+02 -.239E+02 -.257E+04 -.538E+02 0.241E+02 0.257E+04 0.527E+00 -.250E+00 0.131E+01 0.918E-04 0.392E-03 0.356E-02
0.729E+01 0.844E+01 -.263E+04 -.734E+01 -.836E+01 0.263E+04 0.405E-01 -.989E-01 0.100E+01 0.330E-05 0.600E-04 0.308E-02
0.117E+02 0.136E+02 -.263E+04 -.118E+02 -.137E+02 0.263E+04 0.103E-01 0.101E+00 0.986E+00 0.144E-03 -.217E-03 0.335E-02
-.904E+01 0.135E+02 -.262E+04 0.888E+01 -.135E+02 0.262E+04 0.156E+00 -.124E-01 0.973E+00 0.131E-03 0.121E-04 0.360E-02
-.318E+02 0.203E+02 -.262E+04 0.318E+02 -.203E+02 0.262E+04 0.392E-01 -.229E-01 0.951E+00 0.108E-04 -.315E-03 0.341E-02
-.839E+02 0.260E+02 -.253E+04 0.839E+02 -.261E+02 0.253E+04 0.486E-01 0.943E-01 0.288E+00 -.894E-04 0.691E-04 0.345E-02
-.187E+02 -.334E+02 -.262E+04 0.187E+02 0.334E+02 0.262E+04 0.149E-01 0.490E-01 0.105E+01 0.959E-04 0.318E-05 0.315E-02
-.460E+02 -.807E+02 -.247E+04 0.463E+02 0.806E+02 0.247E+04 -.254E+00 0.203E+00 0.540E+00 -.951E-04 0.325E-03 0.342E-02
-.267E+01 -.617E+02 -.261E+04 0.285E+01 0.620E+02 0.260E+04 -.196E+00 -.235E+00 0.106E+01 -.193E-05 -.179E-03 0.318E-02
-.474E+02 -.305E+02 -.260E+04 0.474E+02 0.304E+02 0.260E+04 0.423E-01 0.254E-01 0.102E+01 -.133E-05 0.415E-03 0.338E-02
-.246E+02 0.338E+02 -.218E+03 0.252E+02 -.344E+02 0.209E+03 -.758E+00 0.787E+00 0.792E+01 -.198E-04 0.184E-04 -.235E-03
-.214E+02 0.900E+01 -.227E+03 0.222E+02 -.122E+02 0.218E+03 -.758E+00 0.251E+01 0.751E+01 -.141E-04 0.871E-05 -.211E-03
-.129E+02 0.460E+02 -.321E+03 0.176E+02 -.507E+02 0.325E+03 -.460E+01 0.486E+01 -.370E+01 -.547E-05 0.277E-04 -.264E-03
0.176E+02 -.887E+02 -.345E+03 -.175E+02 0.960E+02 0.349E+03 -.216E+00 -.735E+01 -.391E+01 0.225E-04 -.567E-04 -.299E-03
-.109E+03 -.248E+03 -.171E+04 0.112E+03 0.286E+03 0.173E+04 -.279E+01 -.371E+02 -.960E+01 -.117E-03 -.115E-03 -.163E-02
0.161E+03 -.212E+02 -.183E+04 -.187E+03 0.726E+01 0.180E+04 0.263E+02 0.143E+02 0.282E+02 0.197E-03 0.267E-04 -.150E-02
-.169E+03 0.245E+03 -.170E+04 0.182E+03 -.273E+03 0.173E+04 -.126E+02 0.282E+02 -.249E+02 -.175E-03 0.144E-03 -.169E-02
0.268E+03 0.919E+02 -.171E+04 -.313E+03 -.104E+03 0.171E+04 0.449E+02 0.122E+02 -.266E+01 0.731E-04 0.256E-04 -.177E-02
-.141E+03 -.727E+02 -.182E+04 0.141E+03 0.765E+02 0.184E+04 -.107E+01 -.449E+01 -.180E+02 -.117E-03 -.425E-04 -.178E-02
-----------------------------------------------------------------------------------------------
-.482E+02 -.139E+02 0.186E+02 -.711E-12 0.711E-13 0.568E-11 0.482E+02 0.139E+02 -.190E+02 -.138E-03 0.449E-04 0.409E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99198 6.36134 0.03300 0.000643 0.001920 -0.010155
9.60830 8.76270 0.02881 0.000652 0.005142 -0.013870
8.22301 6.36192 0.03761 0.001095 0.005831 -0.007355
6.83541 8.76201 0.03876 0.001911 0.003142 0.006587
12.37807 3.96012 0.03523 -0.007012 0.003797 -0.015760
10.99458 1.55964 0.03540 0.000823 -0.001799 0.003369
9.60818 3.96155 0.03431 0.002623 0.002716 0.000120
2.67720 1.56097 0.02725 0.002313 -0.004462 -0.014962
15.15188 8.76214 0.04257 0.001912 0.004673 0.006566
13.76348 6.36236 0.03406 0.000115 0.007737 -0.016548
12.37770 8.76241 0.03482 0.001090 0.003463 -0.010713
5.45082 6.36099 0.03594 0.002708 0.007602 -0.005044
8.22148 1.56024 0.03438 0.002871 0.002145 -0.001508
6.83713 3.96075 0.04016 0.006543 0.000513 -0.011812
5.44980 1.55956 0.03564 0.002693 0.000173 -0.014486
4.06411 3.95981 0.03508 0.001289 0.003330 -0.026235
12.37795 7.15868 2.32705 -0.001317 0.002235 -0.001615
10.99033 4.75743 2.33132 -0.005204 -0.003124 0.006101
9.60573 7.16105 2.32945 0.005527 0.003648 -0.002614
13.76481 4.75845 2.32270 -0.004207 0.002523 -0.020709
10.99253 9.55847 2.33035 -0.001682 -0.004711 0.003664
4.06419 2.35679 2.32587 -0.002017 -0.008005 -0.018501
8.22306 9.55925 2.32382 0.005839 -0.009887 0.017466
12.38008 2.35512 2.32977 -0.013650 -0.019869 -0.017042
8.21987 4.76045 2.33532 0.006655 -0.003627 -0.003246
6.83319 7.15681 2.33746 0.000522 -0.004188 0.009734
5.45010 4.75820 2.33116 0.000130 -0.002115 -0.014999
15.15366 7.15609 2.33465 -0.001155 -0.003279 0.007257
9.60909 2.35616 2.32864 0.001213 -0.012339 0.009996
13.76415 9.55856 2.33174 -0.001207 -0.003731 0.009071
6.83486 2.35814 2.33253 0.010395 -0.009092 -0.004761
16.53751 9.54802 2.34391 0.002156 -0.008230 0.017006
5.45625 3.14965 4.58501 -0.015658 -0.022165 -0.047599
4.05797 5.54881 4.57414 -0.006151 -0.020057 -0.048902
2.66727 3.14727 4.57493 -0.021382 -0.014649 -0.050024
12.37109 5.54783 4.57795 -0.003199 -0.007452 -0.018832
6.83958 0.75514 4.58889 -0.000082 -0.010095 -0.011309
10.99200 7.95101 4.58638 0.000643 -0.001307 -0.011863
4.06239 0.75150 4.58459 -0.005444 -0.000843 -0.009369
13.76392 7.95920 4.58434 -0.002186 -0.006772 -0.007685
9.60420 5.54801 4.59377 0.017661 -0.010218 -0.029058
8.23045 3.15086 4.59094 0.014361 -0.012352 -0.017273
6.83650 5.54976 4.59433 -0.022540 -0.023026 -0.045866
10.98714 3.15076 4.59342 -0.007778 -0.020932 -0.005854
8.22174 7.95349 4.58767 -0.004394 0.018973 -0.027722
1.28710 0.74901 4.58591 -0.001988 -0.024084 0.006922
5.45043 7.93513 4.62165 -0.003782 -0.012290 -0.003829
9.60873 0.75125 4.59043 0.003254 -0.014994 0.007442
6.85013 3.91884 6.88211 -0.010349 -0.024614 -0.038816
5.45090 1.53474 6.88576 -0.017559 -0.017400 0.003829
4.03483 3.90433 6.82781 -0.007674 -0.008812 -0.031107
8.22139 1.54209 6.90081 0.005930 -0.012515 0.007356
5.44360 6.32437 6.88129 -0.002320 -0.031354 0.046353
15.14064 8.75429 6.89262 -0.006474 -0.023124 0.028207
13.73500 6.35241 6.84763 -0.001523 -0.019469 -0.014596
12.37212 8.75109 6.88440 -0.004003 -0.016940 0.017662
2.66975 1.53230 6.88345 -0.017084 -0.013113 -0.000825
12.36423 3.94185 6.88654 -0.006729 -0.010600 -0.007272
10.98797 1.54381 6.88850 -0.001804 -0.013215 0.032759
9.60657 3.93857 6.91996 -0.007351 -0.005871 0.004312
9.60489 8.74096 6.88355 0.002416 0.003017 0.017452
8.22879 6.34345 6.88185 0.007169 0.029544 -0.111051
6.84167 8.75039 6.88980 -0.016035 -0.006786 0.037404
10.98523 6.34261 6.88671 -0.003008 0.003023 0.014544
8.56293 3.24766 9.47806 -0.160161 0.195969 -0.532755
8.12056 5.38660 8.97980 0.035941 -0.678166 -1.110735
5.49461 4.84283 9.53351 0.036500 0.128311 0.241868
4.91962 6.30410 9.51731 -0.063240 0.015658 0.273682
8.03737 5.72600 9.88755 0.001739 0.538340 2.251763
4.87759 5.45265 9.04485 0.005922 0.309328 0.070174
8.49198 3.30212 10.45335 0.445197 0.087491 1.039496
6.31965 4.29249 11.05011 0.575465 0.486976 0.225854
7.76597 4.62292 11.10730 -0.756561 -0.695546 -2.009742
-----------------------------------------------------------------------------------
total drift: -0.000365 0.000028 -0.003510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0950515248 eV
energy without entropy= -455.0949166094 energy(sigma->0) = -455.09500655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.376 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.791
13 0.375 0.213 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 0.214 7.203 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.199 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 7.199 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.833
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.198 7.835
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.837
41 0.365 0.273 7.199 7.837
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.200 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.188 7.830
48 0.365 0.273 7.199 7.837
49 0.376 0.216 7.219 7.810
50 0.376 0.215 7.203 7.794
51 0.371 0.214 7.217 7.801
52 0.377 0.218 7.200 7.795
53 0.357 0.225 7.192 7.774
54 0.374 0.212 7.208 7.795
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.220 7.215 7.814
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.201 7.793
65 1.148 0.638 0.347 2.134
66 1.171 0.700 0.358 2.230
67 1.132 0.660 0.339 2.132
68 1.173 0.627 0.353 2.152
69 0.150 0.635 0.000 0.786
70 0.147 0.640 0.000 0.787
71 0.149 0.637 0.000 0.786
72 0.153 0.626 0.000 0.779
73 0.524 0.661 0.093 1.278
--------------------------------------------------
tot 29.44 21.45 462.34 513.23
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): 5837.691
User time (sec): 4676.014
System time (sec): 1161.676
Elapsed time (sec): 5846.138
Maximum memory used (kb): 222508.
Average memory used (kb): N/A
Minor page faults: 196966
Major page faults: 0
Voluntary context switches: 3524