./iterations/neb0_image04_iter47_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 2024.09.21 15:19:33
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 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.162 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.80
8 0.160 0.163 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 20 2.79 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 40 2.77 21 2.77 19 2.77 30 2.77 20 2.77 18 2.78
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 17 2.77 28 2.77 18 2.77 27 2.77 22 2.78
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 17 2.77 38 2.77 22 2.77 37 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 2.76 23 2.77 21 2.77 24 2.77 27 2.77 31 2.77 39 2.77
20 2.78 15 2.79 8 2.80 16 2.80
23 0.244 0.996 0.080- 39 2.76 19 2.77 45 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77
26 2.77 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.78 46 2.78 44 2.78 18 2.78
20 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 12 2.80 16 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 48 2.78 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 48 2.77 17 2.77 21 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 37 2.77 42 2.77 29 2.77 21 2.77 27 2.77 25 2.77
22 2.77 13 2.80 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 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 0.157- 31 2.75 51 2.76 37 2.76 22 2.76 39 2.77 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.327 0.157- 24 2.74 51 2.75 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 20 2.77 35 2.77 44 2.77 38 2.77
34 2.77 40 2.79 64 2.81 58 2.82
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 42 2.77 21 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.76 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 45 2.77 33 2.77 35 2.77 38 2.77 22 2.77 46 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 48 2.76 37 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 36 2.76 18 2.76 25 2.76 42 2.76 44 2.77 43 2.77 38 2.77 62 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78
49 2.78 33 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.76 26 2.76 33 2.77 41 2.77 42 2.78 34 2.78
45 2.78 62 2.79 53 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.76 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 19 2.76 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78
43 2.78 62 2.79 61 2.80 63 2.81
46 0.077 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.77 44 2.77 23 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 53 2.78 26 2.78 48 2.78
28 2.78 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.81 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 68 2.78 47 2.78 49 2.78 62 2.79 55 2.80 43 2.80 51 2.80 54 2.80
63 2.80 34 2.81
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.79 47 2.80 53 2.80 48 2.81
40 2.81
55 0.908 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.911 0.161 0.237- 52 2.76 58 2.77 57 2.77 60 2.77 54 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 62 2.76 50 2.76 56 2.77 57 2.77 64 2.77 63 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.31 64 2.75 61 2.76 63 2.78 41 2.78 60 2.78 53 2.79 45 2.79
43 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.591 0.348 0.328- 71 0.96 66 2.14
66 0.453 0.558 0.308- 69 1.00 65 2.14 62 2.31
67 0.242 0.506 0.330- 70 1.01 68 1.57
68 0.110 0.656 0.330- 70 0.99 67 1.57 53 2.78
69 0.429 0.588 0.341- 66 1.00
70 0.155 0.568 0.312- 68 0.99 67 1.01
71 0.600 0.343 0.361- 65 0.96
72 0.342 0.452 0.382-
73 0.462 0.478 0.381-
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)
0.660301360 0.662722310 0.000982490
0.410452240 0.912878060 0.000783580
0.410511400 0.662886780 0.001176140
0.160414600 0.912751920 0.001323840
0.910232810 0.412668740 0.001033300
0.910692980 0.162497640 0.001211000
0.660488700 0.412808070 0.001121450
0.160464230 0.162628680 0.000745570
0.910519310 0.912799430 0.001484060
0.910146710 0.662960640 0.000963360
0.660257110 0.912820030 0.001040480
0.160541800 0.662806160 0.001133400
0.660488730 0.162663760 0.001120980
0.410721350 0.412658990 0.001232720
0.410548850 0.162543740 0.001047480
0.160520640 0.412613830 0.000928370
0.743777910 0.745711330 0.079956030
0.743685390 0.495455910 0.080183970
0.493777930 0.745963250 0.080032240
0.993741760 0.495663150 0.079617050
0.493967790 0.995513440 0.080116540
0.244105840 0.245341020 0.079787970
0.244294940 0.995508270 0.079967680
0.994176190 0.244913250 0.079980020
0.493972650 0.495736710 0.080239580
0.243913770 0.745411340 0.080386080
0.244097600 0.495500600 0.079906080
0.994278770 0.745411060 0.080257850
0.744406580 0.245160960 0.080143180
0.743893150 0.995564240 0.080243220
0.494250100 0.245433890 0.080144210
0.994723270 0.994338520 0.080742420
0.328374750 0.327514920 0.157385340
0.077288680 0.577603830 0.156968760
0.076531250 0.327448720 0.157057890
0.827053710 0.577712480 0.157389440
0.577871980 0.078531540 0.157914050
0.577611580 0.828179940 0.157779840
0.327397290 0.078355180 0.157732530
0.827154560 0.829000970 0.157716420
0.577953500 0.577738950 0.157883310
0.579027350 0.327833690 0.157887410
0.327808300 0.577541650 0.157645450
0.827294840 0.327682560 0.158063820
0.327309950 0.828872210 0.157684320
0.077476320 0.077590220 0.157919580
0.078538500 0.826436890 0.159004520
0.828023020 0.077928410 0.158117270
0.413839280 0.407768460 0.236399680
0.411758910 0.159559050 0.237059320
0.160511430 0.406786480 0.234609850
0.661752100 0.160299240 0.237580690
0.162175370 0.658268110 0.236869620
0.910151400 0.911253510 0.237513800
0.908403570 0.661343240 0.235462790
0.660463820 0.911248090 0.237096380
0.160964570 0.159391550 0.236937460
0.910017130 0.410459800 0.236988140
0.910931660 0.160598160 0.237368760
0.661567460 0.410237080 0.238179560
0.411288080 0.910664850 0.237049880
0.411926570 0.661350660 0.236078880
0.161322840 0.911310610 0.237448960
0.660619420 0.660782910 0.237143010
0.590562420 0.347783520 0.327907030
0.452555020 0.558420340 0.307921510
0.242055680 0.506059140 0.330278050
0.110041530 0.656159860 0.330304470
0.429117820 0.588457540 0.340555970
0.155039510 0.568301810 0.312404410
0.599596360 0.343239260 0.360844350
0.341972960 0.452104150 0.381789050
0.462447250 0.478164160 0.380807480
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)
0.66030136 0.66272231 0.00098249
0.41045224 0.91287806 0.00078358
0.41051140 0.66288678 0.00117614
0.16041460 0.91275192 0.00132384
0.91023281 0.41266874 0.00103330
0.91069298 0.16249764 0.00121100
0.66048870 0.41280807 0.00112145
0.16046423 0.16262868 0.00074557
0.91051931 0.91279943 0.00148406
0.91014671 0.66296064 0.00096336
0.66025711 0.91282003 0.00104048
0.16054180 0.66280616 0.00113340
0.66048873 0.16266376 0.00112098
0.41072135 0.41265899 0.00123272
0.41054885 0.16254374 0.00104748
0.16052064 0.41261383 0.00092837
0.74377791 0.74571133 0.07995603
0.74368539 0.49545591 0.08018397
0.49377793 0.74596325 0.08003224
0.99374176 0.49566315 0.07961705
0.49396779 0.99551344 0.08011654
0.24410584 0.24534102 0.07978797
0.24429494 0.99550827 0.07996768
0.99417619 0.24491325 0.07998002
0.49397265 0.49573671 0.08023958
0.24391377 0.74541134 0.08038608
0.24409760 0.49550060 0.07990608
0.99427877 0.74541106 0.08025785
0.74440658 0.24516096 0.08014318
0.74389315 0.99556424 0.08024322
0.49425010 0.24543389 0.08014421
0.99472327 0.99433852 0.08074242
0.32837475 0.32751492 0.15738534
0.07728868 0.57760383 0.15696876
0.07653125 0.32744872 0.15705789
0.82705371 0.57771248 0.15738944
0.57787198 0.07853154 0.15791405
0.57761158 0.82817994 0.15777984
0.32739729 0.07835518 0.15773253
0.82715456 0.82900097 0.15771642
0.57795350 0.57773895 0.15788331
0.57902735 0.32783369 0.15788741
0.32780830 0.57754165 0.15764545
0.82729484 0.32768256 0.15806382
0.32730995 0.82887221 0.15768432
0.07747632 0.07759022 0.15791958
0.07853850 0.82643689 0.15900452
0.82802302 0.07792841 0.15811727
0.41383928 0.40776846 0.23639968
0.41175891 0.15955905 0.23705932
0.16051143 0.40678648 0.23460985
0.66175210 0.16029924 0.23758069
0.16217537 0.65826811 0.23686962
0.91015140 0.91125351 0.23751380
0.90840357 0.66134324 0.23546279
0.66046382 0.91124809 0.23709638
0.16096457 0.15939155 0.23693746
0.91001713 0.41045980 0.23698814
0.91093166 0.16059816 0.23736876
0.66156746 0.41023708 0.23817956
0.41128808 0.91066485 0.23704988
0.41192657 0.66135066 0.23607888
0.16132284 0.91131061 0.23744896
0.66061942 0.66078291 0.23714301
0.59056242 0.34778352 0.32790703
0.45255502 0.55842034 0.30792151
0.24205568 0.50605914 0.33027805
0.11004153 0.65615986 0.33030447
0.42911782 0.58845754 0.34055597
0.15503951 0.56830181 0.31240441
0.59959636 0.34323926 0.36084435
0.34197296 0.45210415 0.38178905
0.46244725 0.47816416 0.38080748
position of ions in cartesian coordinates (Angst):
10.99446160 6.36315224 0.02854370
9.61113533 8.76503173 0.02276489
8.22597734 6.36473141 0.03416970
6.83829409 8.76382059 0.03846075
12.37926707 3.96225384 0.03001986
10.99755821 1.56022697 0.03518247
9.61115179 3.96359162 0.03258083
2.68057445 1.56148516 0.02166061
15.15489241 8.76427676 0.04311552
13.76579286 6.36544058 0.02798793
12.38037494 8.76447455 0.03022845
5.45414278 6.36395733 0.03292800
8.22448991 1.56182198 0.03256717
6.84118005 3.96216023 0.03581349
5.45276645 1.56066960 0.03043182
4.06697978 3.96172662 0.02697139
12.38000305 7.15997432 2.32291557
10.99169915 4.75713785 2.32953778
9.60967509 7.16239314 2.32512965
13.76519762 4.75912767 2.31306738
10.99514879 9.55845832 2.32757877
4.06641214 2.35565068 2.31803302
8.22702252 9.55840868 2.32325403
12.37999483 2.35154343 2.32361254
8.22471589 4.75983396 2.33115338
6.83639697 7.15709396 2.33540956
5.45306765 4.75756694 2.32146440
15.15561618 7.15709127 2.33168417
9.61219763 2.35392183 2.32835273
13.76632755 9.55894608 2.33125913
6.84025104 2.35654238 2.32838265
16.54046097 9.54717728 2.34576210
5.45621983 3.14464636 4.57242383
4.05880911 5.54588408 4.56032117
2.66368948 3.14401074 4.56291061
12.37198036 5.54692728 4.57254294
6.84214370 0.75402342 4.58778413
10.99489430 7.95179967 4.58388500
4.06417854 0.75233010 4.58251053
13.76610339 7.95968282 4.58204250
9.61037830 5.54718144 4.58689106
8.23694691 3.14770704 4.58701017
6.83595007 5.54528705 4.57998065
10.98862565 3.14625596 4.59213531
8.22366304 7.95844652 4.58110992
1.28908954 0.74498531 4.58794479
5.45205910 7.93506371 4.61946491
9.61219953 0.74823245 4.59368816
6.84863783 3.91520363 6.86798103
5.44963678 1.53201199 6.88714516
4.03457405 3.90577511 6.81598215
8.22538917 1.53911895 6.90229222
5.44709756 6.32038508 6.88163392
15.14224370 8.74943355 6.90034890
13.73750087 6.34991105 6.84076212
12.37395275 8.74938151 6.88822185
2.66817681 1.53040374 6.88360484
12.36463071 3.94104462 6.88507721
10.98967476 1.54198905 6.89613514
9.60885974 3.93890617 6.91969084
9.60813339 8.74378151 6.88687091
8.23315178 6.34998230 6.85866102
6.84037382 8.74998180 6.89846515
10.98723693 6.34453102 6.88957656
8.47542593 3.33925605 9.52649031
8.11300632 5.36169310 8.94586274
5.48895981 4.85894515 9.59537416
4.85740798 6.30014264 9.59614173
8.01967014 5.65009637 9.89397254
4.86925941 5.45657040 9.07610180
8.55039343 3.29562418 10.48339892
6.29763585 4.34089436 11.09189299
7.77778443 4.59111049 11.06337601
--------------------------------------------------------------------------------------------------------
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) : 0.4228262E+04 (-0.2539350E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14316.980912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009600 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193776
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405287.67827185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22187564
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00377134
eigenvalues EBANDS = 2471.52403548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.26219282 eV
energy without entropy = 4228.25842148 energy(sigma->0) = 4228.26093570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4333334E+04 (-0.3930582E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14316.980912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009600 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193776
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405287.67827185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22187564
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00302465
eigenvalues EBANDS = -1861.80306329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.07170194 eV
energy without entropy = -105.06867729 energy(sigma->0) = -105.07069373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3213983E+03 (-0.3009574E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14316.980912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009600 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193776
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405287.67827185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22187564
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00549837
eigenvalues EBANDS = -2183.20987178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46998741 eV
energy without entropy = -426.47548579 energy(sigma->0) = -426.47182020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8467081E+01 (-0.8362320E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14316.980912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009600 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193776
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405287.67827185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22187564
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00965795
eigenvalues EBANDS = -2191.68111225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93706830 eV
energy without entropy = -434.94672626 energy(sigma->0) = -434.94028762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2888981E+00 (-0.2879152E+00)
number of electron 674.0000011 magnetization 69.7842140
augmentation part 188.7258117 magnetization 54.6514021
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14316.980912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99494E+01 rms(broyden)= 0.99490E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193776
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405287.67827185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22187564
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00973461
eigenvalues EBANDS = -2191.97008700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22596639 eV
energy without entropy = -435.23570100 energy(sigma->0) = -435.22921126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.5729678E+02 (-0.1142929E+02)
number of electron 674.0000011 magnetization 66.4852243
augmentation part 198.5298416 magnetization 48.0560016
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.130055 electrons x Angstroem
Tr[quadrupol] -14307.684897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 0.316387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67882E+01 rms(broyden)= 0.67880E+01
rms(prec ) = 0.69907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96823034
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404555.59464767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68343771
PAW double counting = 52085.70850810 -50376.84860893
entropy T*S EENTRO = 0.00066732
eigenvalues EBANDS = -2785.52368923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.92918162 eV
energy without entropy = -377.92984894 energy(sigma->0) = -377.92940406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) :-0.1355986E+03 (-0.1738218E+02)
number of electron 674.0000011 magnetization 63.5349190
augmentation part 194.2312726 magnetization 52.7585138
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.799884 electrons x Angstroem
Tr[quadrupol] -14329.096722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094776 eV
added-field ion interaction -36.599809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92558E+01 rms(broyden)= 0.92556E+01
rms(prec ) = 0.10555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
1.3818 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.95775276
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -405348.54360737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.52299609
PAW double counting = 57201.46039316 -55538.32565748
entropy T*S EENTRO = 0.01766141
eigenvalues EBANDS = -2031.29426409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.52780478 eV
energy without entropy = -513.54546618 energy(sigma->0) = -513.53369191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) : 0.8601247E+02 (-0.7246952E+01)
number of electron 674.0000012 magnetization 62.0591794
augmentation part 199.8726036 magnetization 49.3984579
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.575846 electrons x Angstroem
Tr[quadrupol] -14320.439154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072650 eV
added-field ion interaction 13.237096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58057E+01 rms(broyden)= 0.58055E+01
rms(prec ) = 0.73108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
1.6955 0.5240 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.81678351
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404837.69716255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76727205
PAW double counting = 60264.57391832 -58634.89277681
entropy T*S EENTRO = -0.00380574
eigenvalues EBANDS = -2476.75648777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.51533826 eV
energy without entropy = -427.51153252 energy(sigma->0) = -427.51406968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.4351723E+02 (-0.4508918E+01)
number of electron 674.0000011 magnetization 59.6995645
augmentation part 199.2947360 magnetization 47.0049062
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.480926 electrons x Angstroem
Tr[quadrupol] -14312.272681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180068 eV
added-field ion interaction -20.839761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75757E+01 rms(broyden)= 0.75754E+01
rms(prec ) = 0.10570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.1558 0.7304 0.3051 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.63250833
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404629.29448667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52414691
PAW double counting = 61123.04700140 -59501.18397376
entropy T*S EENTRO = 0.00798398
eigenvalues EBANDS = -2686.44266557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.03256463 eV
energy without entropy = -471.04054861 energy(sigma->0) = -471.03522596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) : 0.7372898E+02 (-0.4700994E+01)
number of electron 674.0000012 magnetization 57.8611945
augmentation part 201.5521341 magnetization 38.9548115
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.238766 electrons x Angstroem
Tr[quadrupol] -14320.111195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044894 eV
added-field ion interaction 10.405624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45675E+01 rms(broyden)= 0.45672E+01
rms(prec ) = 0.52975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.3109 0.7454 0.3246 0.2676 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01306799
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404793.46767165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45580677
PAW double counting = 62223.56083066 -60611.58887031
entropy T*S EENTRO = 0.00236306
eigenvalues EBANDS = -2472.95603374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.30358648 eV
energy without entropy = -397.30594955 energy(sigma->0) = -397.30437417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9610
total energy-change (2. order) : 0.2177837E+02 (-0.8088945E+00)
number of electron 674.0000011 magnetization 56.9263684
augmentation part 201.5090534 magnetization 41.2021026
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.293097 electrons x Angstroem
Tr[quadrupol] -14320.328512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002513 eV
added-field ion interaction 2.462013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23659E+01 rms(broyden)= 0.23658E+01
rms(prec ) = 0.25704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.9972 0.7802 0.7802 0.2995 0.2995 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11183774
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404836.83714450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11489784
PAW double counting = 62779.11277135 -61170.69234892
entropy T*S EENTRO = 0.01074297
eigenvalues EBANDS = -2396.02289868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.52522144 eV
energy without entropy = -375.53596442 energy(sigma->0) = -375.52880244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.8158469E-01 (-0.6678571E+00)
number of electron 674.0000011 magnetization 55.8813601
augmentation part 201.1833155 magnetization 39.7987516
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.193707 electrons x Angstroem
Tr[quadrupol] -14318.367817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction 2.205089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17243E+01 rms(broyden)= 0.17242E+01
rms(prec ) = 0.19688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
1.9585 0.8098 0.8098 0.5491 0.2801 0.2801 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85632929
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404806.12095994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.85377112
PAW double counting = 61968.57915663 -60349.35725438
entropy T*S EENTRO = -0.00030651
eigenvalues EBANDS = -2436.93129371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.44363676 eV
energy without entropy = -375.44333025 energy(sigma->0) = -375.44353459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) :-0.1780078E+01 (-0.2171564E+00)
number of electron 674.0000011 magnetization 54.1773611
augmentation part 200.9683657 magnetization 38.2804689
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.036915 electrons x Angstroem
Tr[quadrupol] -14318.829984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.420224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12957E+01 rms(broyden)= 0.12957E+01
rms(prec ) = 0.13655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
2.0053 0.9070 0.9070 0.7085 0.2931 0.2931 0.1069 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07252215
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404828.34058694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36725317
PAW double counting = 61981.74507123 -60361.84478888
entropy T*S EENTRO = -0.00715594
eigenvalues EBANDS = -2412.89295037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.22371484 eV
energy without entropy = -377.21655889 energy(sigma->0) = -377.22132952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.3535522E+01 (-0.1153778E+00)
number of electron 674.0000011 magnetization 51.8968987
augmentation part 200.7769152 magnetization 35.3137909
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.149763 electrons x Angstroem
Tr[quadrupol] -14319.791178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction -1.704846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11926E+01
rms(prec ) = 0.13595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.0042 1.0207 1.0207 0.6538 0.1070 0.3631 0.2854 0.2854 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94683521
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404871.66922624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.68171131
PAW double counting = 62128.58766706 -60509.36613459
entropy T*S EENTRO = -0.00563327
eigenvalues EBANDS = -2367.61137696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75923672 eV
energy without entropy = -380.75360345 energy(sigma->0) = -380.75735897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.5345516E+01 (-0.1693552E+00)
number of electron 674.0000011 magnetization 49.3202259
augmentation part 200.5080973 magnetization 33.1139958
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.180991 electrons x Angstroem
Tr[quadrupol] -14320.693877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction -3.140360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11238E+01 rms(broyden)= 0.11238E+01
rms(prec ) = 0.13552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.9494 1.2550 1.2550 0.6434 0.5667 0.5667 0.2858 0.2858 0.1069 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51101965
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404914.77823901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13554130
PAW double counting = 62081.52178382 -60460.54550976
entropy T*S EENTRO = 0.00207541
eigenvalues EBANDS = -2327.62834474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10475259 eV
energy without entropy = -386.10682800 energy(sigma->0) = -386.10544439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.5021260E+01 (-0.2172518E+00)
number of electron 674.0000011 magnetization 46.6441177
augmentation part 200.1888167 magnetization 31.5126795
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.071119 electrons x Angstroem
Tr[quadrupol] -14321.496364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -1.021792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83705E+00 rms(broyden)= 0.83702E+00
rms(prec ) = 0.89420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
1.8126 1.5067 1.5067 0.9350 0.5749 0.5749 0.1069 0.2876 0.2876 0.2636
0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63039819
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404944.56392266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.00889718
PAW double counting = 61942.02462960 -60318.66959067
entropy T*S EENTRO = 0.00476698
eigenvalues EBANDS = -2304.23811220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.12601283 eV
energy without entropy = -391.13077981 energy(sigma->0) = -391.12760182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.4186799E+01 (-0.8789785E-01)
number of electron 674.0000011 magnetization 45.4132357
augmentation part 200.0883082 magnetization 30.8377971
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.011078 electrons x Angstroem
Tr[quadrupol] -14322.207403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.093057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67594E+00 rms(broyden)= 0.67591E+00
rms(prec ) = 0.69563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.7270 1.5482 1.5482 0.9754 0.5357 0.5357 0.5074 0.1069 0.2861 0.2861
0.2557 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74539144
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404965.16942798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.00701634
PAW double counting = 61884.60873461 -60260.36485444
entropy T*S EENTRO = -0.00108609
eigenvalues EBANDS = -2286.81550615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.31281152 eV
energy without entropy = -395.31172543 energy(sigma->0) = -395.31244949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.1165969E+01 (-0.2254993E-01)
number of electron 674.0000011 magnetization 41.9128976
augmentation part 200.0717531 magnetization 27.6544440
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.009382 electrons x Angstroem
Tr[quadrupol] -14322.415417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.005169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62057E+00 rms(broyden)= 0.62056E+00
rms(prec ) = 0.63774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.1041 2.1041 0.8960 0.8960 0.7756 0.7756 0.7614 0.1069 0.2867 0.2867
0.3151 0.2473 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64716652
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404968.65557366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21585958
PAW double counting = 61882.85889531 -60258.71149725
entropy T*S EENTRO = -0.00439476
eigenvalues EBANDS = -2283.50615665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47878017 eV
energy without entropy = -396.47438541 energy(sigma->0) = -396.47731525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.3261016E+01 (-0.9096623E-01)
number of electron 674.0000011 magnetization 39.0946714
augmentation part 200.1147021 magnetization 26.0868319
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.020483 electrons x Angstroem
Tr[quadrupol] -14322.643597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.133515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61349E+00 rms(broyden)= 0.61349E+00
rms(prec ) = 0.63482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
2.4146 2.1864 0.9985 0.9985 0.7725 0.7725 0.7163 0.1069 0.3765 0.2868
0.2868 0.2715 0.2045 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78584057
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404968.40288826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04960310
PAW double counting = 61851.97371615 -60227.94992290
entropy T*S EENTRO = -0.01435293
eigenvalues EBANDS = -2284.85871265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73979618 eV
energy without entropy = -399.72544326 energy(sigma->0) = -399.73501187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.2056563E+01 (-0.6279123E-01)
number of electron 674.0000011 magnetization 36.5035497
augmentation part 200.1532071 magnetization 24.6099224
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.068170 electrons x Angstroem
Tr[quadrupol] -14322.606899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -1.792996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54001E+00 rms(broyden)= 0.54001E+00
rms(prec ) = 0.56273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7430
2.4995 2.2236 1.0476 1.0476 0.8241 0.8241 0.5583 0.1069 0.4211 0.2867
0.2867 0.3398 0.2574 0.2065 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85920622
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404964.91897133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70405789
PAW double counting = 61817.13776945 -60193.04454242
entropy T*S EENTRO = -0.02075415
eigenvalues EBANDS = -2287.19004522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.79635882 eV
energy without entropy = -401.77560467 energy(sigma->0) = -401.78944077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.2340803E+01 (-0.5058140E-01)
number of electron 674.0000011 magnetization 31.6061182
augmentation part 200.1468184 magnetization 20.8620449
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.076049 electrons x Angstroem
Tr[quadrupol] -14322.627854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -2.907838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49904E+00 rms(broyden)= 0.49904E+00
rms(prec ) = 0.51117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
2.8867 2.0767 1.3047 1.3047 0.9410 0.9410 0.6172 0.5755 0.5755 0.1069
0.2866 0.2866 0.3247 0.2510 0.2068 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74433090
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404959.55482697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.90701380
PAW double counting = 61785.99589344 -60161.76136431
entropy T*S EENTRO = -0.01933203
eigenvalues EBANDS = -2292.12579742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13716184 eV
energy without entropy = -404.11782982 energy(sigma->0) = -404.13071783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12951
total energy-change (2. order) :-0.3612476E+01 (-0.1327165E+00)
number of electron 674.0000011 magnetization 23.2529442
augmentation part 200.0810507 magnetization 14.1963965
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.046651 electrons x Angstroem
Tr[quadrupol] -14322.803029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -2.062154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44285E+00 rms(broyden)= 0.44284E+00
rms(prec ) = 0.45568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
5.5050 2.0330 1.6083 1.6083 0.9471 0.9471 0.7004 0.5905 0.5905 0.1069
0.4039 0.2866 0.2866 0.3167 0.2501 0.2060 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59011983
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404951.38055363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95873756
PAW double counting = 61768.23914047 -60144.32160368
entropy T*S EENTRO = -0.00918097
eigenvalues EBANDS = -2301.50321804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.74963770 eV
energy without entropy = -407.74045674 energy(sigma->0) = -407.74657738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14140
total energy-change (2. order) :-0.3594403E+01 (-0.2516922E+00)
number of electron 674.0000011 magnetization 22.3082016
augmentation part 200.0365193 magnetization 17.2296745
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003188 electrons x Angstroem
Tr[quadrupol] -14322.985468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.121895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61132E+00 rms(broyden)= 0.61130E+00
rms(prec ) = 0.65866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
5.7078 2.0671 1.6367 1.6367 0.9499 0.9499 0.6954 0.5947 0.5947 0.4203
0.1069 0.2865 0.2865 0.3195 0.2500 0.2060 0.2031 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77423260
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404929.07116841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98391497
PAW double counting = 61715.21032005 -60091.96719984
entropy T*S EENTRO = -0.02441073
eigenvalues EBANDS = -2325.92665017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34404078 eV
energy without entropy = -411.31963006 energy(sigma->0) = -411.33590388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1281985E+01 (-0.6262292E-02)
number of electron 674.0000011 magnetization 22.3696692
augmentation part 200.0132684 magnetization 17.7683945
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006175 electrons x Angstroem
Tr[quadrupol] -14322.861571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.236124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55718E+00 rms(broyden)= 0.55717E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
5.6699 2.0531 1.6261 1.6261 0.9482 0.9482 0.7008 0.5937 0.5937 0.4259
0.2865 0.2865 0.3204 0.1069 0.2500 0.2061 0.2031 0.1518 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41621255
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404923.72517976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67468486
PAW double counting = 61699.73126584 -60076.56356383
entropy T*S EENTRO = -0.02322191
eigenvalues EBANDS = -2330.81314409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62602559 eV
energy without entropy = -412.60280368 energy(sigma->0) = -412.61828495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.2459261E+00 (-0.1188941E-02)
number of electron 674.0000011 magnetization 22.4027362
augmentation part 200.0154614 magnetization 17.7686381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005959 electrons x Angstroem
Tr[quadrupol] -14322.859328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.227868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55718E+00 rms(broyden)= 0.55718E+00
rms(prec ) = 0.58447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
5.6866 2.0440 1.6298 1.6298 0.9495 0.9495 0.6982 0.5941 0.5941 0.4236
0.2866 0.2866 0.3199 0.1069 0.2500 0.2061 0.2031 0.1585 0.1480 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42446840
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404924.16474451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42779237
PAW double counting = 61700.83420680 -60077.66544780
entropy T*S EENTRO = -0.02342937
eigenvalues EBANDS = -2330.38171831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87195166 eV
energy without entropy = -412.84852230 energy(sigma->0) = -412.86414188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) : 0.3947438E-02 (-0.2158287E-03)
number of electron 674.0000011 magnetization 22.0537232
augmentation part 200.0152583 magnetization 17.4023812
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005844 electrons x Angstroem
Tr[quadrupol] -14322.861557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.223470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55689E+00 rms(broyden)= 0.55689E+00
rms(prec ) = 0.58422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
5.6908 2.0334 1.6318 1.6318 0.9501 0.9501 0.6977 0.5942 0.5942 0.2778
0.2778 0.4262 0.2866 0.2866 0.3202 0.1069 0.2500 0.2062 0.2032 0.1376
0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42886682
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404924.35429336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43131071
PAW double counting = 61700.63815990 -60077.46267266
entropy T*S EENTRO = -0.02356628
eigenvalues EBANDS = -2330.20273010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86800423 eV
energy without entropy = -412.84443795 energy(sigma->0) = -412.86014880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.1980576E-01 (-0.2517661E-03)
number of electron 674.0000011 magnetization 20.7927412
augmentation part 200.0142458 magnetization 16.3018334
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.011305 electrons x Angstroem
Tr[quadrupol] -14322.852821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.432272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55916E+00 rms(broyden)= 0.55916E+00
rms(prec ) = 0.58353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
5.8552 2.0045 1.6371 1.6371 0.8029 0.8029 0.9517 0.9517 0.7048 0.5944
0.5944 0.4240 0.1069 0.2865 0.2865 0.3196 0.2642 0.2642 0.2499 0.2059
0.2029 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22006232
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404924.15133914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40781769
PAW double counting = 61716.24506589 -60093.18083719
entropy T*S EENTRO = -0.02199265
eigenvalues EBANDS = -2330.08350765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88780999 eV
energy without entropy = -412.86581734 energy(sigma->0) = -412.88047911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12873
total energy-change (2. order) :-0.1225790E+00 (-0.1419010E-02)
number of electron 674.0000011 magnetization 19.3368143
augmentation part 200.0209293 magnetization 15.4098984
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015907 electrons x Angstroem
Tr[quadrupol] -14322.782702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.608217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56761E+00 rms(broyden)= 0.56761E+00
rms(prec ) = 0.59231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
5.9810 2.0073 1.6378 1.6378 1.0496 1.0496 0.9525 0.9525 0.7080 0.5937
0.5937 0.4233 0.1069 0.3105 0.3105 0.2866 0.2866 0.3199 0.2501 0.2068
0.2036 0.1918 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04411364
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404920.61063883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29370668
PAW double counting = 61730.01701225 -60107.05117193
entropy T*S EENTRO = -0.01545201
eigenvalues EBANDS = -2333.36487950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01038895 eV
energy without entropy = -412.99493694 energy(sigma->0) = -413.00523828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12743
total energy-change (2. order) :-0.1266513E+00 (-0.1665186E-02)
number of electron 674.0000011 magnetization 17.5864949
augmentation part 200.0268318 magnetization 14.2717874
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013359 electrons x Angstroem
Tr[quadrupol] -14322.707323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.510800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56765E+00 rms(broyden)= 0.56765E+00
rms(prec ) = 0.59742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
6.1683 2.0761 1.6387 1.6387 1.4039 1.4039 0.9513 0.9513 0.7049 0.5907
0.5907 0.4660 0.4660 0.4390 0.1069 0.2865 0.2865 0.3215 0.2496 0.2552
0.2552 0.2056 0.2024 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14153227
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404915.99036744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17382061
PAW double counting = 61732.16999472 -60109.24354535
entropy T*S EENTRO = -0.00618707
eigenvalues EBANDS = -2338.05920873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13704023 eV
energy without entropy = -413.13085316 energy(sigma->0) = -413.13497787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13497
total energy-change (2. order) :-0.1689369E+00 (-0.2549350E-02)
number of electron 674.0000011 magnetization 12.3715130
augmentation part 200.0264484 magnetization 9.7062741
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.004673 electrons x Angstroem
Tr[quadrupol] -14322.510525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.136855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54660E+00 rms(broyden)= 0.54660E+00
rms(prec ) = 0.57860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0081
7.5017 2.2305 1.9727 1.9727 1.6130 1.6130 0.9420 0.9420 0.6578 0.6578
0.7077 0.5782 0.5782 0.1069 0.3958 0.3958 0.2867 0.2867 0.3632 0.3120
0.2516 0.2393 0.2054 0.2019 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51548209
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404909.06954136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00020609
PAW double counting = 61714.31565148 -60091.36193037
entropy T*S EENTRO = 0.00527511
eigenvalues EBANDS = -2345.38804090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30597712 eV
energy without entropy = -413.31125223 energy(sigma->0) = -413.30773549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16976
total energy-change (2. order) :-0.4501764E+00 (-0.1988668E-01)
number of electron 674.0000011 magnetization 4.6642239
augmentation part 200.0435160 magnetization 3.0311981
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.002227 electrons x Angstroem
Tr[quadrupol] -14321.967621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.058565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45054E+00 rms(broyden)= 0.45054E+00
rms(prec ) = 0.48424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
11.9467 2.1950 2.1950 2.1879 1.5190 1.5190 0.9671 0.9671 0.8107 0.7196
0.7196 0.5541 0.5541 0.5220 0.5220 0.1069 0.2866 0.2866 0.3354 0.3067
0.2544 0.2457 0.2054 0.2021 0.1895 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59377297
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404885.40279365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54214483
PAW double counting = 61648.08671421 -60025.05403714
entropy T*S EENTRO = 0.01681078
eigenvalues EBANDS = -2369.21568628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75615355 eV
energy without entropy = -413.77296434 energy(sigma->0) = -413.76175715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17609
total energy-change (2. order) :-0.5009024E+00 (-0.3796328E-01)
number of electron 674.0000011 magnetization 4.0466096
augmentation part 200.1377977 magnetization 3.6995186
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.007179 electrons x Angstroem
Tr[quadrupol] -14320.918977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.124560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36231E+00 rms(broyden)= 0.36230E+00
rms(prec ) = 0.38477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
14.3383 2.1675 2.1675 2.1114 1.5365 1.5365 1.0268 1.0268 0.8384 0.7178
0.7178 0.5610 0.5610 0.5391 0.5391 0.4120 0.1069 0.2866 0.2866 0.3349
0.2985 0.2552 0.2449 0.2054 0.2020 0.1896 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52777615
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404839.91921767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99939125
PAW double counting = 61568.23126542 -59945.35316825
entropy T*S EENTRO = 0.00400759
eigenvalues EBANDS = -2414.42403122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25705599 eV
energy without entropy = -414.26106358 energy(sigma->0) = -414.25839185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16254
total energy-change (2. order) :-0.9151040E-01 (-0.1144102E-01)
number of electron 674.0000011 magnetization 3.2173525
augmentation part 200.1570089 magnetization 2.8808110
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.003664 electrons x Angstroem
Tr[quadrupol] -14320.510384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.074513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28923E+00 rms(broyden)= 0.28922E+00
rms(prec ) = 0.31275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
17.7051 2.0497 1.9800 1.9800 1.8826 1.8826 1.0737 1.0737 0.7830 0.7830
0.6655 0.6655 0.5726 0.5726 0.5736 0.5736 0.1069 0.2866 0.2866 0.3520
0.3103 0.2834 0.2541 0.2441 0.2054 0.2020 0.1898 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72685000
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404826.51946668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89172074
PAW double counting = 61591.86692497 -59969.26525639
entropy T*S EENTRO = 0.00292223
eigenvalues EBANDS = -2427.72918200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34856639 eV
energy without entropy = -414.35148862 energy(sigma->0) = -414.34954046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15503
total energy-change (2. order) :-0.4427565E+00 (-0.4987034E-02)
number of electron 674.0000011 magnetization 2.5270202
augmentation part 200.1641304 magnetization 2.2570129
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.037851 electrons x Angstroem
Tr[quadrupol] -14319.839932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.882615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26236E+00 rms(broyden)= 0.26236E+00
rms(prec ) = 0.29205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
20.1414 1.9655 1.9655 2.0514 2.0514 1.9764 1.2162 1.2162 0.8345 0.8345
0.6939 0.6939 0.5367 0.5367 0.5552 0.5552 0.4913 0.1069 0.2866 0.2866
0.3311 0.3037 0.2557 0.2557 0.2442 0.2054 0.2020 0.1897 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53491032
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404802.03399633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26299396
PAW double counting = 61612.80127856 -59990.70206233
entropy T*S EENTRO = 0.00357512
eigenvalues EBANDS = -2452.33494294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79132288 eV
energy without entropy = -414.79489801 energy(sigma->0) = -414.79251459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15164
total energy-change (2. order) :-0.6187773E+00 (-0.3750665E-02)
number of electron 674.0000011 magnetization 2.9096939
augmentation part 200.1990353 magnetization 2.7231025
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.066511 electrons x Angstroem
Tr[quadrupol] -14319.208728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 1.154032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19299E+00 rms(broyden)= 0.19299E+00
rms(prec ) = 0.21335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
21.1882 2.1272 2.1272 1.9911 1.9911 1.8241 1.3914 1.3914 0.8953 0.8953
0.6850 0.6850 0.5391 0.5391 0.6035 0.5435 0.5435 0.1069 0.2866 0.2866
0.3397 0.3129 0.2900 0.2541 0.2402 0.2362 0.2054 0.2020 0.1897 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80624063
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404776.29808223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37820992
PAW double counting = 61617.60241546 -59996.00467410
entropy T*S EENTRO = 0.00333997
eigenvalues EBANDS = -2477.57447053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41010013 eV
energy without entropy = -415.41344011 energy(sigma->0) = -415.41121346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.7244344E+00 (-0.2169596E-02)
number of electron 674.0000011 magnetization 3.0928676
augmentation part 200.2225582 magnetization 2.8011819
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.081741 electrons x Angstroem
Tr[quadrupol] -14318.696415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 0.686625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14551E+00 rms(broyden)= 0.14551E+00
rms(prec ) = 0.15928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
21.5877 2.1677 2.1677 2.0751 2.0751 1.7205 1.4154 1.4154 0.9198 0.9198
0.6873 0.6873 0.5482 0.5482 0.5773 0.5497 0.5497 0.1069 0.3837 0.2866
0.2866 0.3365 0.3021 0.2552 0.2552 0.2472 0.2054 0.2021 0.1897 0.1956
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33876747
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404759.40121249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48177567
PAW double counting = 61617.31459460 -59995.99470932
entropy T*S EENTRO = 0.00164432
eigenvalues EBANDS = -2493.55231553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13453455 eV
energy without entropy = -416.13617887 energy(sigma->0) = -416.13508265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12439
total energy-change (2. order) :-0.1896588E+00 (-0.8538470E-03)
number of electron 674.0000011 magnetization 3.0460522
augmentation part 200.2265809 magnetization 2.7121477
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.086164 electrons x Angstroem
Tr[quadrupol] -14318.370141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -0.047469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10890E+00 rms(broyden)= 0.10890E+00
rms(prec ) = 0.11490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
22.0113 2.1465 2.1465 2.1405 2.1405 1.6470 1.4420 1.4420 0.9419 0.9419
0.7082 0.7082 0.5952 0.5952 0.5622 0.5622 0.5390 0.5390 0.1069 0.2866
0.2866 0.3462 0.3102 0.2994 0.2539 0.2481 0.2411 0.2054 0.2020 0.1897
0.1709 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60465122
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404750.01871739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21591491
PAW double counting = 61614.95982214 -59993.69685540
entropy T*S EENTRO = 0.00243431
eigenvalues EBANDS = -2502.06836392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32419339 eV
energy without entropy = -416.32662770 energy(sigma->0) = -416.32500483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.7711305E-01 (-0.3705952E-03)
number of electron 674.0000011 magnetization 2.4397001
augmentation part 200.2211392 magnetization 2.1012603
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.108143 electrons x Angstroem
Tr[quadrupol] -14318.374985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 4.134991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+00 rms(broyden)= 0.10135E+00
rms(prec ) = 0.10791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
22.3923 2.0926 2.0926 2.1967 2.1967 1.6062 1.4947 1.4947 0.9601 0.9601
0.7792 0.7792 0.6481 0.6481 0.5336 0.5336 0.5454 0.5454 0.4274 0.1069
0.2866 0.2866 0.3371 0.3098 0.2878 0.2546 0.2419 0.2419 0.2054 0.2020
0.1897 0.1703 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78698624
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404743.42613479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11696591
PAW double counting = 61614.87918787 -59993.55409221
entropy T*S EENTRO = 0.00188071
eigenvalues EBANDS = -2512.88302093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40130644 eV
energy without entropy = -416.40318715 energy(sigma->0) = -416.40193335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.1102610E+00 (-0.5014937E-03)
number of electron 674.0000011 magnetization 0.8755683
augmentation part 200.2132379 magnetization 0.6486967
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.125285 electrons x Angstroem
Tr[quadrupol] -14318.167124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 7.033281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84206E-01 rms(broyden)= 0.84206E-01
rms(prec ) = 0.88386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
23.1144 2.3646 2.3646 2.0446 2.0446 1.6047 1.6047 1.5161 1.0303 1.0303
0.8757 0.8757 0.6693 0.6693 0.6304 0.5427 0.5427 0.5291 0.5291 0.1069
0.2866 0.2866 0.3350 0.3350 0.3071 0.2746 0.2556 0.2454 0.2357 0.2054
0.2020 0.1897 0.1702 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68515962
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404733.93858597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98167607
PAW double counting = 61619.10804594 -59997.69939881
entropy T*S EENTRO = 0.00062090
eigenvalues EBANDS = -2525.32600595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51156746 eV
energy without entropy = -416.51218836 energy(sigma->0) = -416.51177443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13326
total energy-change (2. order) :-0.2031909E+00 (-0.1510601E-02)
number of electron 674.0000011 magnetization -0.0195846
augmentation part 200.2213481 magnetization 0.0445097
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.132670 electrons x Angstroem
Tr[quadrupol] -14317.515948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction 7.843711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71552E-01 rms(broyden)= 0.71550E-01
rms(prec ) = 0.75212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
23.5832 2.3691 2.3691 2.0524 2.0524 1.8054 1.5386 1.5386 1.0767 1.0767
0.9077 0.9077 0.7295 0.6771 0.6771 0.5477 0.5477 0.5270 0.5270 0.4459
0.1069 0.3615 0.2866 0.2866 0.3177 0.2979 0.2645 0.2542 0.2431 0.2364
0.2054 0.2020 0.1897 0.1702 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49553364
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404713.12881599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71218842
PAW double counting = 61632.90171832 -60011.43104797
entropy T*S EENTRO = -0.00103961
eigenvalues EBANDS = -2546.94021594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71475840 eV
energy without entropy = -416.71371879 energy(sigma->0) = -416.71441186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) :-0.4273840E-01 (-0.6930815E-03)
number of electron 674.0000011 magnetization -0.0781486
augmentation part 200.2279545 magnetization 0.1444796
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.137037 electrons x Angstroem
Tr[quadrupol] -14317.110251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 8.101895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78614E-01 rms(broyden)= 0.78613E-01
rms(prec ) = 0.82365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
23.6689 2.6617 2.0583 2.0583 2.1240 2.1240 1.4486 1.4486 0.9425 0.9425
0.9861 0.9861 0.9636 0.6776 0.6776 0.5520 0.5520 0.5439 0.5439 0.5346
0.1069 0.3749 0.2866 0.2866 0.3248 0.2991 0.2827 0.2537 0.2435 0.2435
0.2280 0.2054 0.2020 0.1897 0.1701 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75368352
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404700.35272552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64785042
PAW double counting = 61639.32079052 -60017.76907099
entropy T*S EENTRO = 0.00019029
eigenvalues EBANDS = -2560.03513578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75749680 eV
energy without entropy = -416.75768709 energy(sigma->0) = -416.75756023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.2594844E-01 (-0.2235169E-03)
number of electron 674.0000011 magnetization 0.1502778
augmentation part 200.2280611 magnetization 0.3683855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.133975 electrons x Angstroem
Tr[quadrupol] -14316.953027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 7.521110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68625E-01 rms(broyden)= 0.68625E-01
rms(prec ) = 0.70724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
23.6812 2.7400 2.7400 2.0585 2.0585 2.2203 1.4387 1.4387 1.3260 1.0175
1.0175 0.8948 0.8948 0.6678 0.6678 0.5510 0.5510 0.5891 0.5563 0.5563
0.4696 0.1069 0.2866 0.2866 0.3410 0.3132 0.3013 0.2664 0.2550 0.2442
0.2352 0.2054 0.2020 0.1897 0.1701 0.1649 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.17292301
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404696.40041374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63174815
PAW double counting = 61643.71693266 -60022.11828207
entropy T*S EENTRO = 0.00012308
eigenvalues EBANDS = -2563.46339707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78344524 eV
energy without entropy = -416.78356832 energy(sigma->0) = -416.78348627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.8576882E-01 (-0.5553709E-03)
number of electron 674.0000011 magnetization 0.0494486
augmentation part 200.2259386 magnetization 0.1803300
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.127037 electrons x Angstroem
Tr[quadrupol] -14316.737497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 6.752612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57367E-01 rms(broyden)= 0.57366E-01
rms(prec ) = 0.59714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
23.9142 3.6660 2.4472 2.4472 2.0678 2.0678 1.4473 1.4473 1.4047 1.0474
1.0474 0.8998 0.8998 0.6654 0.6654 0.6702 0.6702 0.5537 0.5537 0.5196
0.5196 0.1069 0.3916 0.2866 0.2866 0.3404 0.3122 0.2973 0.2640 0.2545
0.2444 0.2356 0.2054 0.2020 0.1897 0.1647 0.1702 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40447770
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404691.60601057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58021162
PAW double counting = 61651.23799607 -60029.55120374
entropy T*S EENTRO = -0.00003316
eigenvalues EBANDS = -2567.61157273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86921406 eV
energy without entropy = -416.86918090 energy(sigma->0) = -416.86920300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.7265369E-01 (-0.6775000E-03)
number of electron 674.0000011 magnetization -0.0862043
augmentation part 200.2290140 magnetization 0.0248402
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.120726 electrons x Angstroem
Tr[quadrupol] -14316.437624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 6.056946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50505E-01 rms(broyden)= 0.50504E-01
rms(prec ) = 0.52839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
24.1457 4.8803 2.0692 2.0692 2.2606 2.2606 1.4669 1.4669 1.4965 1.0928
1.0928 0.9298 0.9298 0.7602 0.7602 0.6644 0.6644 0.5526 0.5526 0.5382
0.5382 0.4729 0.1069 0.2866 0.2866 0.3551 0.3322 0.3053 0.3008 0.2628
0.2545 0.2441 0.2356 0.2054 0.2020 0.1897 0.1648 0.1703 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70885686
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404683.23985053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49734221
PAW double counting = 61654.40193207 -60032.71467350
entropy T*S EENTRO = -0.00005060
eigenvalues EBANDS = -2575.27234500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94186774 eV
energy without entropy = -416.94181715 energy(sigma->0) = -416.94185088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.6165426E-01 (-0.5316034E-03)
number of electron 674.0000011 magnetization -0.1656095
augmentation part 200.2335368 magnetization -0.0545104
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.112115 electrons x Angstroem
Tr[quadrupol] -14316.203707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 5.290401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40945E-01 rms(broyden)= 0.40945E-01
rms(prec ) = 0.42745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
24.3969 6.3289 2.0607 2.0607 2.2474 2.2474 1.6871 1.4709 1.4709 1.1315
1.1315 0.9395 0.9395 0.9290 0.7549 0.6652 0.6652 0.5486 0.5486 0.5874
0.5366 0.5366 0.1069 0.3950 0.2866 0.2866 0.3413 0.3099 0.3007 0.2704
0.2564 0.2553 0.2444 0.2355 0.2054 0.2020 0.1897 0.1648 0.1703 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94237110
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404676.54355759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41093968
PAW double counting = 61653.98689015 -60032.34843858
entropy T*S EENTRO = -0.00015329
eigenvalues EBANDS = -2581.12849420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00352200 eV
energy without entropy = -417.00336871 energy(sigma->0) = -417.00347090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.8768038E-01 (-0.9542597E-03)
number of electron 674.0000011 magnetization -0.0828037
augmentation part 200.2370013 magnetization 0.0071021
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.097870 electrons x Angstroem
Tr[quadrupol] -14315.941846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 4.326190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32778E-01 rms(broyden)= 0.32777E-01
rms(prec ) = 0.37185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
24.3851 7.3123 2.4188 2.4188 2.0551 2.0551 1.7304 1.4451 1.4451 1.1773
1.1773 0.9434 0.9434 0.7991 0.7991 0.7503 0.6613 0.6613 0.5477 0.5477
0.5697 0.5335 0.5335 0.1069 0.3743 0.2866 0.2866 0.3402 0.3113 0.2990
0.2659 0.2548 0.2492 0.2440 0.2356 0.2054 0.2020 0.1897 0.1648 0.1703
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97824740
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404669.10063354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30051969
PAW double counting = 61650.77065012 -60029.18236548
entropy T*S EENTRO = -0.00012755
eigenvalues EBANDS = -2587.53441376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09120238 eV
energy without entropy = -417.09107483 energy(sigma->0) = -417.09115987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11762
total energy-change (2. order) :-0.6286118E-01 (-0.3919742E-03)
number of electron 674.0000011 magnetization 0.0710652
augmentation part 200.2370615 magnetization 0.1249978
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.087383 electrons x Angstroem
Tr[quadrupol] -14315.851955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction 3.601922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22339E-01 rms(broyden)= 0.22339E-01
rms(prec ) = 0.25630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
24.1869 9.1221 2.5806 2.5806 2.0557 2.0557 1.8682 1.3089 1.3089 1.3458
1.3458 0.9426 0.9426 0.9943 0.9943 0.6623 0.6623 0.7379 0.5505 0.5505
0.5842 0.5464 0.5464 0.1069 0.3987 0.2866 0.2866 0.3426 0.3426 0.3084
0.2995 0.2646 0.2548 0.2448 0.2448 0.2354 0.2054 0.2020 0.1897 0.1648
0.1703 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.25403681
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404667.05450065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24137456
PAW double counting = 61647.41569469 -60025.82796571
entropy T*S EENTRO = 0.00000023
eigenvalues EBANDS = -2588.85962423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15406356 eV
energy without entropy = -417.15406379 energy(sigma->0) = -417.15406364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.8405225E-01 (-0.5195016E-03)
number of electron 674.0000011 magnetization 0.0898154
augmentation part 200.2348122 magnetization 0.0936120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.074619 electrons x Angstroem
Tr[quadrupol] -14315.793534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 2.853153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12562E-01 rms(broyden)= 0.12561E-01
rms(prec ) = 0.13729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
24.0428 10.2177 2.5860 2.5860 2.0564 2.0564 2.0770 1.3518 1.3518 1.3499
1.3499 1.0522 1.0522 0.9372 0.9372 0.6636 0.6636 0.7077 0.6156 0.6156
0.5498 0.5498 0.5290 0.5290 0.1069 0.3863 0.2866 0.2866 0.3462 0.3179
0.3101 0.2992 0.2644 0.2547 0.2446 0.2438 0.2355 0.2054 0.2020 0.1897
0.1648 0.1703 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50532775
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404666.02031329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16431702
PAW double counting = 61642.52985669 -60020.94049755
entropy T*S EENTRO = -0.00000142
eigenvalues EBANDS = -2589.15372575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23811581 eV
energy without entropy = -417.23811439 energy(sigma->0) = -417.23811534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) :-0.3926964E-01 (-0.8414137E-04)
number of electron 674.0000011 magnetization 0.0459049
augmentation part 200.2318795 magnetization 0.0409848
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068236 electrons x Angstroem
Tr[quadrupol] -14315.780499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 2.405519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10183E-01 rms(broyden)= 0.10183E-01
rms(prec ) = 0.10993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
24.0611 10.7514 2.6538 2.6538 2.0561 2.0561 2.1935 1.4487 1.3769 1.3769
1.1897 1.0902 1.0902 0.9387 0.9387 0.6624 0.6624 0.7167 0.7036 0.7036
0.5496 0.5496 0.5329 0.5329 0.1069 0.4021 0.3795 0.2866 0.2866 0.3393
0.3092 0.3092 0.2944 0.2645 0.2546 0.2441 0.2441 0.2354 0.2054 0.2020
0.1897 0.1648 0.1703 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05772068
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404666.17554534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12736680
PAW double counting = 61641.05332428 -60019.46693910
entropy T*S EENTRO = -0.00004391
eigenvalues EBANDS = -2588.55018960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27738545 eV
energy without entropy = -417.27734153 energy(sigma->0) = -417.27737081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.3506447E-01 (-0.4740056E-04)
number of electron 674.0000011 magnetization 0.0020327
augmentation part 200.2305919 magnetization 0.0032740
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062512 electrons x Angstroem
Tr[quadrupol] -14315.781903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.017211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74971E-02 rms(broyden)= 0.74968E-02
rms(prec ) = 0.79720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
24.1176 11.0260 2.6057 2.6057 1.9828 1.9828 1.6840 1.6840 1.3435 1.0741
1.0741 0.7900 0.7900 0.7036 0.7036 0.6000 0.6000 0.5450 0.5450 0.5549
0.3970 0.3776 0.3776 0.1376 0.3366 0.3366 0.3036 0.3036 0.1647 0.1694
0.1699 0.1885 0.2016 0.2071 0.2751 0.2545 0.2356 0.2438 0.2438 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66943456
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404666.67210986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09326085
PAW double counting = 61639.91184688 -60018.33186330
entropy T*S EENTRO = -0.00015255
eigenvalues EBANDS = -2587.65978725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31244992 eV
energy without entropy = -417.31229738 energy(sigma->0) = -417.31239907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) :-0.2190611E-01 (-0.1712516E-04)
number of electron 674.0000011 magnetization -0.0246642
augmentation part 200.2310474 magnetization -0.0160362
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.058984 electrons x Angstroem
Tr[quadrupol] -14315.778977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 1.903352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72141E-02 rms(broyden)= 0.72139E-02
rms(prec ) = 0.83675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
24.1333 11.3886 2.6509 2.6509 1.9843 1.9843 1.8005 1.6804 1.6804 1.0863
1.0863 0.8494 0.8494 0.7219 0.7219 0.5946 0.5946 0.5875 0.5497 0.5497
0.4318 0.3792 0.3792 0.1365 0.3692 0.3429 0.3201 0.3044 0.3044 0.1647
0.1698 0.1694 0.1883 0.2017 0.2072 0.2646 0.2598 0.2545 0.2439 0.2439
0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55558834
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404666.70700541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06908245
PAW double counting = 61641.09493213 -60019.53148289
entropy T*S EENTRO = -0.00020806
eigenvalues EBANDS = -2587.49218334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33435603 eV
energy without entropy = -417.33414797 energy(sigma->0) = -417.33428668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) :-0.1809873E-01 (-0.1578273E-04)
number of electron 674.0000011 magnetization -0.0188768
augmentation part 200.2317410 magnetization -0.0076005
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.053213 electrons x Angstroem
Tr[quadrupol] -14315.780402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.558371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53486E-02 rms(broyden)= 0.53484E-02
rms(prec ) = 0.67654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
24.1214 11.6421 3.0723 1.9833 1.9833 2.2668 2.2668 1.6726 1.6726 1.0981
1.0981 0.9759 0.7447 0.7447 0.6974 0.6974 0.5997 0.5997 0.6460 0.5394
0.5394 0.1347 0.3969 0.3780 0.3780 0.3571 0.1646 0.1694 0.1698 0.3366
0.3075 0.3031 0.3031 0.1883 0.2017 0.2072 0.2644 0.2548 0.2508 0.2439
0.2439 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21062585
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404667.26471024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05522535
PAW double counting = 61641.57751488 -60020.01278944
entropy T*S EENTRO = -0.00019699
eigenvalues EBANDS = -2586.59504491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35245476 eV
energy without entropy = -417.35225777 energy(sigma->0) = -417.35238909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8805
total energy-change (2. order) :-0.6338522E-02 (-0.6271815E-05)
number of electron 674.0000011 magnetization 0.0013778
augmentation part 200.2323090 magnetization 0.0095931
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.050001 electrons x Angstroem
Tr[quadrupol] -14315.778680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.315121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38629E-02 rms(broyden)= 0.38627E-02
rms(prec ) = 0.48699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
24.0901 11.8147 3.3969 1.9860 1.9860 2.2698 2.2698 1.6804 1.6804 1.2479
1.0972 1.0972 0.8007 0.8007 0.7163 0.7163 0.5936 0.5936 0.6411 0.5441
0.5441 0.4365 0.1396 0.3957 0.3678 0.3678 0.1646 0.1696 0.1696 0.3376
0.3353 0.3060 0.3060 0.2977 0.1883 0.2017 0.2071 0.2643 0.2545 0.2434
0.2434 0.2477 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96738593
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404667.63347708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05122474
PAW double counting = 61642.19406774 -60020.63157183
entropy T*S EENTRO = -0.00015324
eigenvalues EBANDS = -2585.98319029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35879328 eV
energy without entropy = -417.35864004 energy(sigma->0) = -417.35874220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8414
total energy-change (2. order) :-0.3081548E-02 (-0.5409836E-05)
number of electron 674.0000011 magnetization 0.0170504
augmentation part 200.2325505 magnetization 0.0196787
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.047103 electrons x Angstroem
Tr[quadrupol] -14315.863196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 2.925376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23988E-02 rms(broyden)= 0.23986E-02
rms(prec ) = 0.29589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
24.0681 11.9827 3.9150 1.9829 1.9829 2.4579 1.7559 1.7559 1.7373 1.7373
1.1089 1.1089 0.7970 0.7970 0.7352 0.7352 0.7322 0.5918 0.5918 0.5747
0.5506 0.5506 0.4075 0.1450 0.3655 0.3655 0.3600 0.1644 0.1696 0.1696
0.3376 0.1882 0.3214 0.3045 0.3045 0.2019 0.2067 0.2859 0.2643 0.2546
0.2356 0.2436 0.2436 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57764861
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.04906078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04961541
PAW double counting = 61642.55511440 -60020.99669505
entropy T*S EENTRO = -0.00014438
eigenvalues EBANDS = -2587.17527379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36187483 eV
energy without entropy = -417.36173044 energy(sigma->0) = -417.36182670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) :-0.1020268E-02 (-0.3699060E-05)
number of electron 674.0000011 magnetization 0.0042543
augmentation part 200.2325079 magnetization 0.0029319
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.043078 electrons x Angstroem
Tr[quadrupol] -14315.904617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 3.446566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29349E-02 rms(broyden)= 0.29346E-02
rms(prec ) = 0.41237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
12.4058 12.4058 3.1995 2.4246 1.8926 1.8926 1.8243 1.4111 1.4111 1.2798
1.2798 0.8802 0.8802 0.6461 0.6461 0.5818 0.5818 0.5178 0.5178 0.4252
0.3999 0.3735 0.3372 0.3093 0.3093 0.1633 0.1670 0.1707 0.1707 0.1892
0.2035 0.3173 0.3025 0.2963 0.2655 0.2655 0.2332 0.2388 0.2497 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09884910
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.43050865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04970452
PAW double counting = 61642.44256307 -60020.88608127
entropy T*S EENTRO = -0.00014038
eigenvalues EBANDS = -2587.31420221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36289509 eV
energy without entropy = -417.36275471 energy(sigma->0) = -417.36284830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6724
total energy-change (2. order) :-0.3361798E-03 (-0.1029134E-05)
number of electron 674.0000011 magnetization 0.0107238
augmentation part 200.2325377 magnetization 0.0119032
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.042223 electrons x Angstroem
Tr[quadrupol] -14315.924845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 3.756077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13095E-02 rms(broyden)= 0.13090E-02
rms(prec ) = 0.16069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
12.9912 12.9912 3.6421 2.3887 1.8601 1.8601 1.9660 1.5875 1.4004 1.4004
1.1665 0.8965 0.8965 0.7326 0.7326 0.5846 0.5846 0.5575 0.4971 0.4971
0.4217 0.1427 0.3706 0.3706 0.3161 0.3161 0.1644 0.1688 0.1699 0.1878
0.2021 0.3216 0.3172 0.2970 0.2891 0.2641 0.2605 0.2328 0.2390 0.2481
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40836298
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.55638295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05059326
PAW double counting = 61642.01390311 -60020.45085121
entropy T*S EENTRO = -0.00012789
eigenvalues EBANDS = -2587.50564932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36323127 eV
energy without entropy = -417.36310338 energy(sigma->0) = -417.36318864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6906
total energy-change (2. order) :-0.3608432E-03 (-0.1150196E-05)
number of electron 674.0000011 magnetization 0.0124025
augmentation part 200.2322344 magnetization 0.0120477
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041504 electrons x Angstroem
Tr[quadrupol] -14315.934757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.815959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13883E-02 rms(broyden)= 0.13879E-02
rms(prec ) = 0.16298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
14.8763 12.4378 3.7109 2.3860 1.8344 1.8344 1.9565 1.7350 1.4371 1.4371
0.8941 0.8941 0.9526 0.8697 0.6465 0.6465 0.6879 0.5662 0.5042 0.5042
0.1173 0.4150 0.3367 0.3367 0.3722 0.3722 0.1644 0.1686 0.1701 0.1864
0.2022 0.3222 0.3153 0.2982 0.2202 0.2884 0.2645 0.2373 0.2542 0.2522
0.2522 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46824599
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.81192828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05138847
PAW double counting = 61642.05567592 -60020.49322724
entropy T*S EENTRO = -0.00011755
eigenvalues EBANDS = -2587.31055016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36359212 eV
energy without entropy = -417.36347456 energy(sigma->0) = -417.36355293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5481
total energy-change (2. order) :-0.7480511E-04 (-0.3215224E-06)
number of electron 674.0000011 magnetization 0.0108849
augmentation part 200.2320978 magnetization 0.0101062
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041213 electrons x Angstroem
Tr[quadrupol] -14315.935403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.789196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98344E-03 rms(broyden)= 0.98297E-03
rms(prec ) = 0.12412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
14.8814 12.4210 3.7227 2.3676 1.8730 1.8730 2.0600 1.7726 1.4438 1.4438
0.8428 0.8428 0.8815 0.8815 0.8143 0.8143 0.6877 0.5742 0.5403 0.4690
0.4690 0.1228 0.3915 0.3915 0.3603 0.3603 0.1645 0.1700 0.1687 0.1863
0.1931 0.2021 0.3190 0.3190 0.3174 0.2940 0.2940 0.2369 0.2646 0.2556
0.2556 0.2476 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44148430
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.93053405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05192996
PAW double counting = 61642.19577779 -60020.63441291
entropy T*S EENTRO = -0.00012325
eigenvalues EBANDS = -2587.16470951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36366692 eV
energy without entropy = -417.36354367 energy(sigma->0) = -417.36362584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4030
total energy-change (2. order) :-0.6937119E-04 (-0.7687885E-07)
number of electron 674.0000011 magnetization 0.0022369
augmentation part 200.2321003 magnetization 0.0016842
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041005 electrons x Angstroem
Tr[quadrupol] -14315.933185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 3.770054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61418E-03 rms(broyden)= 0.61341E-03
rms(prec ) = 0.63494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
16.3814 12.1461 3.8646 1.9143 1.9143 2.3173 2.3173 1.7082 1.4228 1.4228
0.9892 0.9892 0.8744 0.8744 0.8899 0.5841 0.5841 0.6555 0.6555 0.5536
0.5536 0.0940 0.4143 0.4143 0.3865 0.3648 0.1647 0.1685 0.1703 0.1834
0.1904 0.2027 0.3319 0.3168 0.3168 0.2967 0.2967 0.2777 0.2367 0.2646
0.2545 0.2545 0.2435 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42234237
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.95492218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05201147
PAW double counting = 61642.23123893 -60020.67067849
entropy T*S EENTRO = -0.00012449
eigenvalues EBANDS = -2587.12052464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36373629 eV
energy without entropy = -417.36361180 energy(sigma->0) = -417.36369479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4955
total energy-change (2. order) :-0.2531499E-03 (-0.1168493E-06)
number of electron 674.0000011 magnetization 0.0006630
augmentation part 200.2321591 magnetization 0.0017939
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.040963 electrons x Angstroem
Tr[quadrupol] -14315.929245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 3.766226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54300E-03 rms(broyden)= 0.54216E-03
rms(prec ) = 0.56375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
11.0492 11.0492 3.2629 2.3808 2.3808 1.5889 1.5889 1.3557 1.3557 0.9619
0.9619 1.0659 0.9866 0.6636 0.6636 0.6617 0.6617 0.5701 0.5080 0.5080
0.0897 0.4060 0.4060 0.1645 0.1684 0.1703 0.1805 0.1904 0.3511 0.3433
0.3174 0.2994 0.2899 0.2899 0.2634 0.2370 0.2530 0.2530 0.2428 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41851418
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.95766110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05169071
PAW double counting = 61642.09445593 -60020.53424642
entropy T*S EENTRO = -0.00012604
eigenvalues EBANDS = -2587.11353745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36398944 eV
energy without entropy = -417.36386340 energy(sigma->0) = -417.36394743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4042
total energy-change (2. order) :-0.2268052E-03 (-0.7757991E-07)
number of electron 674.0000011 magnetization 0.0013240
augmentation part 200.2321479 magnetization 0.0025783
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.041001 electrons x Angstroem
Tr[quadrupol] -14315.925348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 3.769663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42053E-03 rms(broyden)= 0.41945E-03
rms(prec ) = 0.43526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
11.1217 11.1217 3.3354 2.4948 2.4035 1.5931 1.5931 1.4262 1.4262 1.1303
1.0012 1.0012 1.0239 0.6742 0.6742 0.6938 0.6938 0.5848 0.5290 0.5290
0.0935 0.4234 0.4234 0.3713 0.1645 0.1684 0.1703 0.1790 0.1897 0.3429
0.3429 0.3095 0.2971 0.2885 0.2885 0.2634 0.2371 0.2522 0.2522 0.2437
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42195157
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.94685754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05142627
PAW double counting = 61641.96634803 -60020.40597468
entropy T*S EENTRO = -0.00012382
eigenvalues EBANDS = -2587.12790684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36421625 eV
energy without entropy = -417.36409243 energy(sigma->0) = -417.36417498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3902
total energy-change (2. order) :-0.2450817E-03 (-0.8396511E-07)
number of electron 674.0000011 magnetization 0.0007275
augmentation part 200.2321020 magnetization 0.0015574
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.041215 electrons x Angstroem
Tr[quadrupol] -14315.901863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.420498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37030E-03 rms(broyden)= 0.36907E-03
rms(prec ) = 0.41110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
11.0946 11.0946 3.4167 2.6346 2.3913 1.5989 1.5989 1.7155 1.3927 1.2206
0.9941 0.9941 1.0060 0.6871 0.6871 0.7171 0.7171 0.5957 0.5196 0.5196
0.5309 0.0940 0.4137 0.3953 0.3439 0.3439 0.3432 0.1646 0.1685 0.1703
0.1803 0.1885 0.3039 0.2978 0.2898 0.2684 0.2581 0.2514 0.2514 0.2376
0.2395 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07278645
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.93497595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05122391
PAW double counting = 61641.89563041 -60020.33493341
entropy T*S EENTRO = -0.00012430
eigenvalues EBANDS = -2586.79098919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36446133 eV
energy without entropy = -417.36433703 energy(sigma->0) = -417.36441990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2229021E-03 (-0.5179103E-07)
number of electron 674.0000011 magnetization -0.0000531
augmentation part 200.2320747 magnetization 0.0007039
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.041296 electrons x Angstroem
Tr[quadrupol] -14315.884717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.180789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31250E-03 rms(broyden)= 0.31104E-03
rms(prec ) = 0.33433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
11.1387 11.1387 3.9986 2.7532 2.3799 2.0655 1.6413 1.6413 1.4609 1.1522
1.0028 1.0028 0.9953 0.8194 0.8194 0.6588 0.6588 0.6508 0.5747 0.5235
0.5235 0.0888 0.4252 0.4252 0.3703 0.1645 0.1682 0.1702 0.1805 0.1963
0.1963 0.3403 0.3284 0.3063 0.3036 0.2964 0.2904 0.2645 0.2367 0.2429
0.2520 0.2520 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83307658
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.91870911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05101732
PAW double counting = 61641.86159541 -60020.30078827
entropy T*S EENTRO = -0.00012626
eigenvalues EBANDS = -2586.56767065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36468423 eV
energy without entropy = -417.36455798 energy(sigma->0) = -417.36464215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.2066133E-03 (-0.9258162E-07)
number of electron 674.0000011 magnetization -0.0024970
augmentation part 200.2320408 magnetization -0.0018145
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.041340 electrons x Angstroem
Tr[quadrupol] -14315.861348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.814159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23276E-03 rms(broyden)= 0.23081E-03
rms(prec ) = 0.24900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
10.9044 10.9044 4.8906 2.8542 2.3572 2.3026 1.7368 1.7368 1.4284 1.0260
1.0260 1.0627 1.0627 1.0341 0.6609 0.6609 0.7287 0.6412 0.6412 0.5780
0.5092 0.5092 0.0896 0.4221 0.4221 0.1644 0.1681 0.1702 0.1749 0.1824
0.1924 0.3624 0.3355 0.3355 0.3041 0.2917 0.2917 0.2992 0.2643 0.2365
0.2515 0.2515 0.2474 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46644637
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.92241223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05091395
PAW double counting = 61641.78801205 -60020.22703160
entropy T*S EENTRO = -0.00012413
eigenvalues EBANDS = -2586.19761598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36489085 eV
energy without entropy = -417.36476671 energy(sigma->0) = -417.36484947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) :-0.1736159E-03 (-0.8920169E-07)
number of electron 674.0000011 magnetization 0.0031504
augmentation part 200.2320510 magnetization 0.0041956
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.041425 electrons x Angstroem
Tr[quadrupol] -14315.838537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.449112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24403E-03 rms(broyden)= 0.24216E-03
rms(prec ) = 0.25207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
11.5078 5.2121 3.6716 2.7188 2.1156 1.6366 1.6366 1.4729 1.0712 1.0712
0.8385 0.8385 0.8398 0.8398 0.7183 0.7183 0.6059 0.5861 0.4786 0.4786
0.0580 0.4166 0.4166 0.3732 0.3561 0.1647 0.1735 0.1703 0.1678 0.1948
0.3303 0.3094 0.3070 0.2845 0.2671 0.2336 0.2396 0.2559 0.2522 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10139902
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.90904484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05072619
PAW double counting = 61641.74068869 -60020.17959396
entropy T*S EENTRO = -0.00012469
eigenvalues EBANDS = -2585.84603561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36506446 eV
energy without entropy = -417.36493977 energy(sigma->0) = -417.36502290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2839
total energy-change (2. order) :-0.5257122E-04 (-0.1969040E-07)
number of electron 674.0000011 magnetization 0.0008088
augmentation part 200.2319997 magnetization 0.0004500
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041478 electrons x Angstroem
Tr[quadrupol] -14315.824337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.204732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21438E-03 rms(broyden)= 0.21226E-03
rms(prec ) = 0.23964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
11.5850 5.2218 3.3706 2.9046 2.2065 1.8158 1.8158 1.5875 1.0899 1.0899
0.9116 0.9116 0.9240 0.7762 0.7762 0.6616 0.6616 0.6183 0.0606 0.4881
0.4881 0.4615 0.4170 0.1648 0.1734 0.1704 0.1678 0.1929 0.3736 0.3468
0.3468 0.3179 0.3179 0.3098 0.2847 0.2672 0.2340 0.2396 0.2561 0.2515
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85701896
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.91426783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05081309
PAW double counting = 61641.75763751 -60020.19638182
entropy T*S EENTRO = -0.00012466
eigenvalues EBANDS = -2585.59673304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36511703 eV
energy without entropy = -417.36499238 energy(sigma->0) = -417.36507548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3271
total energy-change (2. order) :-0.7454841E-04 (-0.4771466E-07)
number of electron 674.0000011 magnetization 0.0003478
augmentation part 200.2320222 magnetization 0.0004900
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.041710 electrons x Angstroem
Tr[quadrupol] -14315.759475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.972598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25093E-03 rms(broyden)= 0.24911E-03
rms(prec ) = 0.34884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
11.5880 5.6665 3.5377 3.5377 2.3837 1.7566 1.7566 1.8593 0.9536 0.9536
1.0645 1.0645 1.0131 0.7846 0.7550 0.7550 0.6479 0.6479 0.0514 0.5077
0.5077 0.4980 0.4441 0.4133 0.3736 0.1648 0.1741 0.1704 0.1678 0.1946
0.3464 0.3395 0.3189 0.3189 0.3095 0.2840 0.2674 0.2342 0.2563 0.2403
0.2513 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62488480
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.90125477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05070247
PAW double counting = 61641.76682858 -60020.20568170
entropy T*S EENTRO = -0.00012418
eigenvalues EBANDS = -2584.37746752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36519158 eV
energy without entropy = -417.36506740 energy(sigma->0) = -417.36515019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.4113220E-04 (-0.3382453E-07)
number of electron 674.0000011 magnetization -0.0003330
augmentation part 200.2320236 magnetization -0.0001249
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.041578 electrons x Angstroem
Tr[quadrupol] -14315.733147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.473314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12413E-03 rms(broyden)= 0.12041E-03
rms(prec ) = 0.14768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
11.6580 5.8882 3.7333 3.7333 2.4032 1.9326 1.7000 1.7000 1.2290 0.9897
0.9897 1.1105 1.0375 0.8549 0.7509 0.7509 0.6490 0.6490 0.0326 0.5184
0.5184 0.5010 0.4453 0.4374 0.4099 0.1649 0.1736 0.1703 0.1677 0.1952
0.3699 0.3412 0.3412 0.3200 0.3200 0.3107 0.2809 0.2676 0.2345 0.2416
0.2545 0.2535 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12560102
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.89253265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05064661
PAW double counting = 61641.79345769 -60020.23249563
entropy T*S EENTRO = -0.00012556
eigenvalues EBANDS = -2583.88670493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36523271 eV
energy without entropy = -417.36510715 energy(sigma->0) = -417.36519086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2683
total energy-change (2. order) :-0.2017370E-04 (-0.1879429E-07)
number of electron 674.0000011 magnetization -0.0007731
augmentation part 200.2320327 magnetization -0.0004746
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.041441 electrons x Angstroem
Tr[quadrupol] -14315.726242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.348107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20332E-03 rms(broyden)= 0.20108E-03
rms(prec ) = 0.28045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
11.6889 6.0750 3.8889 3.8889 2.3847 1.9585 1.5846 1.5846 1.6972 1.0043
1.0043 1.1026 1.0404 0.9024 0.7278 0.7278 0.7715 0.0280 0.6625 0.5601
0.5601 0.5576 0.4695 0.4695 0.4136 0.4136 0.1649 0.1736 0.1703 0.1677
0.3708 0.1954 0.3408 0.3253 0.3168 0.3168 0.3082 0.2809 0.2688 0.2347
0.2409 0.2587 0.2479 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00039406
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.88885857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05062263
PAW double counting = 61641.80596436 -60020.24508960
entropy T*S EENTRO = -0.00012608
eigenvalues EBANDS = -2583.76508042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36525289 eV
energy without entropy = -417.36512680 energy(sigma->0) = -417.36521086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2377
total energy-change (2. order) :-0.7412324E-05 (-0.8864827E-08)
number of electron 674.0000011 magnetization -0.0007731
augmentation part 200.2320327 magnetization -0.0004746
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.041397 electrons x Angstroem
Tr[quadrupol] -14315.719728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.224218 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87650605
Ewald energy TEWEN = 354802.72628743
-Hartree energ DENC = -404668.88937860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05062845
PAW double counting = 61641.80914569 -60020.24828931
entropy T*S EENTRO = -0.00012531
eigenvalues EBANDS = -2583.64066802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36526030 eV
energy without entropy = -417.36513499 energy(sigma->0) = -417.36521853
--------------------------------------------------------------------------------------------------------
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 -73.9282 2 -73.9177 3 -73.9252 4 -73.9356 5 -73.9246
6 -73.9237 7 -73.9240 8 -73.9198 9 -73.9434 10 -73.9188
11 -73.9301 12 -73.9174 13 -73.9349 14 -73.9363 15 -73.9327
16 -73.9225 17 -74.4468 18 -74.4563 19 -74.4325 20 -74.4400
21 -74.4435 22 -74.4453 23 -74.4347 24 -74.4535 25 -74.4389
26 -74.4411 27 -74.4497 28 -74.4452 29 -74.4554 30 -74.4552
31 -74.4537 32 -74.4444 33 -74.4527 34 -74.4402 35 -74.4640
36 -74.4470 37 -74.4451 38 -74.4333 39 -74.4423 40 -74.4504
41 -74.4334 42 -74.4335 43 -74.4420 44 -74.4300 45 -74.4274
46 -74.4436 47 -74.4834 48 -74.4354 49 -73.9144 50 -73.9292
51 -73.9671 52 -73.9448 53 -74.0932 54 -73.8880 55 -73.9374
56 -73.9405 57 -73.9438 58 -73.9220 59 -73.9371 60 -73.9133
61 -73.9389 62 -73.9574 63 -73.8978 64 -73.9372 65 -40.9684
66 -40.3262 67 -39.4213 68 -40.1508 69 -76.9907 70 -76.6787
71 -77.0820 72 -75.5821 73 -94.9488
E-fermi : -0.2782 XC(G=0): -5.1199 alpha+bet : -5.3835
Fermi energy: -0.2781858235
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6314 1.00000
2 -21.3297 1.00000
3 -21.0100 1.00000
4 -20.3693 1.00000
5 -12.7704 1.00000
6 -10.1432 1.00000
7 -9.8741 1.00000
8 -8.8117 1.00000
9 -8.5177 1.00000
10 -8.0442 1.00000
11 -8.0369 1.00000
12 -8.0349 1.00000
13 -8.0336 1.00000
14 -8.0320 1.00000
15 -8.0266 1.00000
16 -7.4948 1.00000
17 -7.3651 1.00000
18 -7.3306 1.00000
19 -7.1143 1.00000
20 -7.1066 1.00000
21 -7.1010 1.00000
22 -7.0478 1.00000
23 -6.9639 1.00000
24 -6.9635 1.00000
25 -6.9601 1.00000
26 -6.9481 1.00000
27 -6.9441 1.00000
28 -6.9404 1.00000
29 -6.9388 1.00000
30 -6.9363 1.00000
31 -6.9240 1.00000
32 -6.5068 1.00000
33 -6.5012 1.00000
34 -6.4999 1.00000
35 -6.3455 1.00000
36 -6.2042 1.00000
37 -6.2037 1.00000
38 -6.1992 1.00000
39 -6.1954 1.00000
40 -6.1947 1.00000
41 -6.1933 1.00000
42 -6.1904 1.00000
43 -6.1899 1.00000
44 -6.1881 1.00000
45 -6.1862 1.00000
46 -6.1855 1.00000
47 -6.1805 1.00000
48 -6.1780 1.00000
49 -6.1753 1.00000
50 -6.1170 1.00000
51 -6.0962 1.00000
52 -6.0929 1.00000
53 -6.0511 1.00000
54 -6.0383 1.00000
55 -6.0341 1.00000
56 -6.0269 1.00000
57 -6.0242 1.00000
58 -6.0223 1.00000
59 -5.9935 1.00000
60 -5.8828 1.00000
61 -5.8423 1.00000
62 -5.8375 1.00000
63 -5.8350 1.00000
64 -5.8230 1.00000
65 -5.8117 1.00000
66 -5.7196 1.00000
67 -5.7127 1.00000
68 -5.7113 1.00000
69 -5.7087 1.00000
70 -5.7026 1.00000
71 -5.7007 1.00000
72 -5.6435 1.00000
73 -5.3702 1.00000
74 -5.3626 1.00000
75 -5.3597 1.00000
76 -5.3586 1.00000
77 -5.3559 1.00000
78 -5.3458 1.00000
79 -5.2762 1.00000
80 -5.2625 1.00000
81 -5.2475 1.00000
82 -5.2117 1.00000
83 -5.2033 1.00000
84 -5.1964 1.00000
85 -5.1960 1.00000
86 -5.1903 1.00000
87 -5.1887 1.00000
88 -5.1622 1.00000
89 -5.1572 1.00000
90 -5.1565 1.00000
91 -5.1530 1.00000
92 -5.1504 1.00000
93 -5.1452 1.00000
94 -4.9079 1.00000
95 -4.7661 1.00000
96 -4.7616 1.00000
97 -4.7454 1.00000
98 -4.7412 1.00000
99 -4.7389 1.00000
100 -4.7355 1.00000
101 -4.7004 1.00000
102 -4.6968 1.00000
103 -4.6950 1.00000
104 -4.6911 1.00000
105 -4.6869 1.00000
106 -4.6853 1.00000
107 -4.6852 1.00000
108 -4.6814 1.00000
109 -4.6784 1.00000
110 -4.6783 1.00000
111 -4.6743 1.00000
112 -4.6525 1.00000
113 -4.5657 1.00000
114 -4.5596 1.00000
115 -4.5555 1.00000
116 -4.5522 1.00000
117 -4.5496 1.00000
118 -4.5439 1.00000
119 -4.3099 1.00000
120 -4.2746 1.00000
121 -4.2732 1.00000
122 -4.2662 1.00000
123 -4.2608 1.00000
124 -4.2556 1.00000
125 -4.2498 1.00000
126 -4.2478 1.00000
127 -4.2405 1.00000
128 -4.1885 1.00000
129 -4.1833 1.00000
130 -4.1665 1.00000
131 -4.1405 1.00000
132 -4.1310 1.00000
133 -4.1183 1.00000
134 -4.1044 1.00000
135 -4.1028 1.00000
136 -4.0991 1.00000
137 -4.0968 1.00000
138 -4.0149 1.00000
139 -3.9706 1.00000
140 -3.9655 1.00000
141 -3.9642 1.00000
142 -3.9582 1.00000
143 -3.9541 1.00000
144 -3.9450 1.00000
145 -3.9404 1.00000
146 -3.9357 1.00000
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148 -3.8299 1.00000
149 -3.8269 1.00000
150 -3.7604 1.00000
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154 -3.7228 1.00000
155 -3.7145 1.00000
156 -3.6608 1.00000
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159 -3.6189 1.00000
160 -3.4877 1.00000
161 -3.4799 1.00000
162 -3.4735 1.00000
163 -3.4705 1.00000
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165 -3.4640 1.00000
166 -3.4202 1.00000
167 -3.3740 1.00000
168 -3.3704 1.00000
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170 -3.3592 1.00000
171 -3.3517 1.00000
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175 -3.3046 1.00000
176 -3.3020 1.00000
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180 -3.2791 1.00000
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183 -3.2700 1.00000
184 -3.2659 1.00000
185 -3.2635 1.00000
186 -3.2606 1.00000
187 -3.2586 1.00000
188 -3.2543 1.00000
189 -3.2530 1.00000
190 -3.2485 1.00000
191 -3.2448 1.00000
192 -3.2436 1.00000
193 -3.2358 1.00000
194 -3.2287 1.00000
195 -3.1492 1.00000
196 -3.1419 1.00000
197 -3.1384 1.00000
198 -3.1295 1.00000
199 -3.1286 1.00000
200 -3.1113 1.00000
201 -3.0894 1.00000
202 -3.0826 1.00000
203 -3.0719 1.00000
204 -3.0654 1.00000
205 -3.0588 1.00000
206 -3.0394 1.00000
207 -3.0117 1.00000
208 -2.9893 1.00000
209 -2.9778 1.00000
210 -2.9697 1.00000
211 -2.9611 1.00000
212 -2.9559 1.00000
213 -2.9429 1.00000
214 -2.9419 1.00000
215 -2.9076 1.00000
216 -2.8163 1.00000
217 -2.5769 1.00000
218 -2.5711 1.00000
219 -2.5684 1.00000
220 -2.5650 1.00000
221 -2.5583 1.00000
222 -2.5550 1.00000
223 -2.5515 1.00000
224 -2.5098 1.00000
225 -2.5081 1.00000
226 -2.5008 1.00000
227 -2.5001 1.00000
228 -2.4952 1.00000
229 -2.4884 1.00000
230 -2.4446 1.00000
231 -2.4386 1.00000
232 -2.4317 1.00000
233 -2.3846 1.00000
234 -2.3793 1.00000
235 -2.3699 1.00000
236 -2.3022 1.00000
237 -2.2965 1.00000
238 -2.2959 1.00000
239 -2.2887 1.00000
240 -2.2846 1.00000
241 -2.2770 1.00000
242 -2.2475 1.00000
243 -2.2141 1.00000
244 -2.2078 1.00000
245 -2.2058 1.00000
246 -2.1958 1.00000
247 -2.1314 1.00000
248 -1.9987 1.00000
249 -1.9332 1.00000
250 -1.9176 1.00000
251 -1.9145 1.00000
252 -1.9004 1.00000
253 -1.8981 1.00000
254 -1.8970 1.00000
255 -1.8695 1.00000
256 -1.8419 1.00000
257 -1.8397 1.00000
258 -1.8331 1.00000
259 -1.8226 1.00000
260 -1.8199 1.00000
261 -1.8174 1.00000
262 -1.8168 1.00000
263 -1.7972 1.00000
264 -1.7915 1.00000
265 -1.7885 1.00000
266 -1.7864 1.00000
267 -1.7855 1.00000
268 -1.7762 1.00000
269 -1.6266 1.00000
270 -1.6202 1.00000
271 -1.6163 1.00000
272 -1.6078 1.00000
273 -1.5998 1.00000
274 -1.5954 1.00000
275 -1.5628 1.00000
276 -1.5523 1.00000
277 -1.5497 1.00000
278 -1.5451 1.00000
279 -1.5359 1.00000
280 -1.5165 1.00000
281 -1.5062 1.00000
282 -1.4970 1.00000
283 -1.4923 1.00000
284 -1.4838 1.00000
285 -1.4783 1.00000
286 -1.4647 1.00000
287 -1.4511 1.00000
288 -1.3534 1.00000
289 -1.3443 1.00000
290 -1.3380 1.00000
291 -1.3339 1.00000
292 -1.3249 1.00000
293 -1.3219 1.00000
294 -1.3106 1.00000
295 -1.2270 1.00000
296 -1.2219 1.00000
297 -1.2161 1.00000
298 -1.0519 1.00000
299 -1.0264 1.00000
300 -1.0155 1.00000
301 -0.8282 1.00000
302 -0.8175 1.00000
303 -0.8139 1.00000
304 -0.8106 1.00000
305 -0.8068 1.00000
306 -0.8049 1.00000
307 -0.7488 1.00000
308 -0.7438 1.00000
309 -0.6785 1.00000
310 -0.6312 1.00000
311 -0.6211 1.00000
312 -0.6136 1.00000
313 -0.6091 1.00000
314 -0.5935 1.00000
315 -0.5518 1.00000
316 -0.4981 1.00000
317 -0.4878 1.00000
318 -0.4496 1.00001
319 -0.4126 1.00048
320 -0.4098 1.00063
321 -0.4067 1.00084
322 -0.3108 0.94171
323 -0.2884 0.66945
324 -0.2538 0.13703
325 -0.2496 0.09292
326 -0.2450 0.05373
327 -0.2419 0.03174
328 -0.2417 0.03028
329 -0.2379 0.00855
330 -0.2342 -0.00774
331 -0.2318 -0.01580
332 -0.2245 -0.03124
333 -0.2221 -0.03359
334 -0.2181 -0.03538
335 -0.2063 -0.03031
336 -0.1773 -0.00754
337 -0.1758 -0.00682
338 -0.1703 -0.00465
339 -0.0462 -0.00000
340 -0.0270 -0.00000
341 -0.0107 -0.00000
342 -0.0079 -0.00000
343 0.0017 -0.00000
344 0.0047 -0.00000
345 0.0059 -0.00000
346 0.0106 -0.00000
347 0.0168 -0.00000
348 0.0212 -0.00000
349 0.0262 -0.00000
350 0.0265 -0.00000
351 0.0341 -0.00000
352 0.0384 -0.00000
353 0.1366 -0.00000
354 0.3029 -0.00000
355 0.3075 -0.00000
356 0.3122 -0.00000
357 0.3351 -0.00000
358 0.3353 -0.00000
359 0.3380 -0.00000
360 0.4090 -0.00000
361 0.6617 -0.00000
362 0.6816 -0.00000
363 0.7213 -0.00000
364 1.7874 0.00000
365 1.7900 0.00000
366 1.7924 0.00000
367 1.7930 0.00000
368 1.7943 0.00000
369 1.7955 0.00000
370 2.0085 0.00000
371 2.0456 0.00000
372 2.0906 0.00000
373 2.1037 0.00000
374 2.1096 0.00000
375 2.1171 0.00000
376 2.1303 0.00000
377 2.1567 0.00000
378 2.2306 0.00000
379 2.3090 0.00000
380 2.3196 0.00000
381 2.3259 0.00000
382 2.3299 0.00000
383 2.3364 0.00000
384 2.3994 0.00000
385 2.4548 0.00000
386 2.4621 0.00000
387 2.4825 0.00000
388 2.7944 0.00000
389 2.8000 0.00000
390 2.8148 0.00000
391 3.3356 0.00000
392 3.4067 0.00000
393 3.4239 0.00000
394 3.4420 0.00000
395 3.4721 0.00000
396 3.5179 0.00000
397 3.8921 0.00000
398 4.2609 0.00000
399 4.3762 0.00000
400 4.4222 0.00000
401 4.4327 0.00000
402 4.4676 0.00000
403 4.5447 0.00000
404 4.8426 0.00000
405 5.0352 0.00000
406 5.2078 0.00000
407 5.2378 0.00000
408 5.2722 0.00000
409 5.3042 0.00000
410 5.3271 0.00000
411 5.3412 0.00000
412 5.3853 0.00000
413 5.5698 0.00000
414 5.6914 0.00000
415 5.7239 0.00000
416 5.7678 0.00000
417 5.8208 0.00000
418 5.8445 0.00000
419 5.8805 0.00000
420 5.8997 0.00000
421 6.0173 0.00000
422 6.1929 0.00000
423 6.2441 0.00000
424 6.3136 0.00000
425 6.3535 0.00000
426 6.3775 0.00000
427 6.3952 0.00000
428 6.4184 0.00000
429 6.4907 0.00000
430 6.5473 0.00000
431 6.7371 0.00000
432 6.7707 0.00000
433 6.8386 0.00000
434 6.8659 0.00000
435 6.8927 0.00000
436 7.0106 0.00000
437 7.0478 0.00000
438 7.0622 0.00000
439 7.1017 0.00000
440 7.1193 0.00000
441 7.2312 0.00000
442 7.2748 0.00000
443 7.3349 0.00000
444 7.3632 0.00000
445 7.3914 0.00000
446 7.4221 0.00000
447 7.4434 0.00000
448 7.4893 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6313 1.00000
2 -21.3298 1.00000
3 -21.0099 1.00000
4 -20.3692 1.00000
5 -12.7703 1.00000
6 -10.1426 1.00000
7 -9.6310 1.00000
8 -8.9522 1.00000
9 -8.8112 1.00000
10 -8.3422 1.00000
11 -8.3386 1.00000
12 -8.2783 1.00000
13 -7.6499 1.00000
14 -7.4585 1.00000
15 -7.4493 1.00000
16 -7.4270 1.00000
17 -7.3226 1.00000
18 -7.1671 1.00000
19 -7.1255 1.00000
20 -7.1163 1.00000
21 -7.1055 1.00000
22 -7.1023 1.00000
23 -6.9902 1.00000
24 -6.9357 1.00000
25 -6.9317 1.00000
26 -6.8791 1.00000
27 -6.7791 1.00000
28 -6.7761 1.00000
29 -6.7416 1.00000
30 -6.7110 1.00000
31 -6.7090 1.00000
32 -6.6130 1.00000
33 -6.6060 1.00000
34 -6.5830 1.00000
35 -6.5032 1.00000
36 -6.4960 1.00000
37 -6.4881 1.00000
38 -6.3935 1.00000
39 -6.3790 1.00000
40 -6.3763 1.00000
41 -6.3542 1.00000
42 -6.3470 1.00000
43 -6.2870 1.00000
44 -6.2409 1.00000
45 -6.2313 1.00000
46 -6.2064 1.00000
47 -6.1562 1.00000
48 -6.1311 1.00000
49 -6.0862 1.00000
50 -6.0638 1.00000
51 -6.0608 1.00000
52 -6.0369 1.00000
53 -6.0310 1.00000
54 -6.0147 1.00000
55 -6.0089 1.00000
56 -5.9904 1.00000
57 -5.9832 1.00000
58 -5.9752 1.00000
59 -5.9711 1.00000
60 -5.9625 1.00000
61 -5.9575 1.00000
62 -5.9537 1.00000
63 -5.8932 1.00000
64 -5.8840 1.00000
65 -5.8703 1.00000
66 -5.8136 1.00000
67 -5.7998 1.00000
68 -5.7847 1.00000
69 -5.7296 1.00000
70 -5.7041 1.00000
71 -5.6644 1.00000
72 -5.6271 1.00000
73 -5.6161 1.00000
74 -5.6110 1.00000
75 -5.5918 1.00000
76 -5.5481 1.00000
77 -5.5433 1.00000
78 -5.4256 1.00000
79 -5.4182 1.00000
80 -5.3134 1.00000
81 -5.3047 1.00000
82 -5.2476 1.00000
83 -5.2427 1.00000
84 -5.2040 1.00000
85 -5.1849 1.00000
86 -5.1729 1.00000
87 -5.0971 1.00000
88 -5.0925 1.00000
89 -5.0731 1.00000
90 -5.0654 1.00000
91 -5.0369 1.00000
92 -5.0236 1.00000
93 -5.0125 1.00000
94 -4.9902 1.00000
95 -4.9615 1.00000
96 -4.9141 1.00000
97 -4.9012 1.00000
98 -4.8880 1.00000
99 -4.8424 1.00000
100 -4.8366 1.00000
101 -4.8025 1.00000
102 -4.7920 1.00000
103 -4.7728 1.00000
104 -4.7629 1.00000
105 -4.7583 1.00000
106 -4.7252 1.00000
107 -4.7188 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75054
E6 (eV) : -19.9638
E8 (eV) : -17.7867
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390219.73986389888.97838************ -258.31366 -225.20778 -10.51009
Hartree400502.66213400199.68543************ -185.40471 -182.82523 22.30777
E(xc) -2991.54609 -2991.51602 -3009.58754 -0.27180 -0.20041 -0.12984
Local ************************809194.31607 429.02647 409.90340 -17.35175
n-local 306.03470 300.74262 240.63335 0.80193 2.53264 1.60939
augment 3337.24236 3339.03697 3448.98601 0.32802 -1.51106 -0.61565
Kinetic 9880.94315 9867.79900 10138.11230 13.48058 -1.21943 4.81882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72782 -39.65686 -26.83382 0.02275 0.01825 -0.01399
-------------------------------------------------------------------------------------
Total -68.64388 -66.82082 -0.38865 -0.33043 1.49038 0.11466
in kB -35.56144 -34.61700 -0.20135 -0.17118 0.77210 0.05940
external pressure = -23.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.203E+01 0.120E+01 0.108E+04 -.202E+01 -.120E+01 -.108E+04 -.285E-01 -.164E-01 -.362E+00 0.455E-03 0.445E-03 -.681E-02
0.271E+01 -.527E+01 0.107E+04 -.269E+01 0.528E+01 -.107E+04 -.183E-01 -.146E-01 -.368E+00 0.312E-03 0.104E-02 -.737E-02
-.272E+01 0.384E+01 0.107E+04 0.273E+01 -.383E+01 -.107E+04 -.152E-01 -.136E-01 -.386E+00 0.132E-03 -.633E-03 -.709E-02
-.695E+00 0.849E+00 0.106E+04 0.680E+00 -.867E+00 -.106E+04 0.160E-01 0.717E-02 -.422E+00 0.602E-03 0.136E-03 -.741E-02
-.954E+00 0.485E+01 0.107E+04 0.902E+00 -.485E+01 -.107E+04 0.409E-01 -.355E-02 -.423E+00 0.697E-03 -.432E-03 -.690E-02
0.523E+00 -.240E+01 0.105E+04 -.500E+00 0.227E+01 -.105E+04 -.264E-01 0.126E+00 -.530E+00 -.197E-03 0.406E-04 -.726E-02
0.100E+02 0.174E+02 -.737E+03 -.997E+01 -.174E+02 0.737E+03 -.877E-01 -.163E-01 0.346E+00 0.609E-03 -.131E-03 -.651E-02
0.158E+02 -.469E+01 -.731E+03 -.158E+02 0.469E+01 0.731E+03 0.770E-02 -.106E-02 0.391E+00 0.467E-03 0.306E-03 -.691E-02
0.903E+01 0.942E+01 -.752E+03 -.913E+01 -.941E+01 0.751E+03 0.101E+00 -.961E-02 0.481E+00 -.339E-03 -.587E-03 -.660E-02
0.820E+00 -.312E+01 -.760E+03 -.856E+00 0.307E+01 0.759E+03 0.498E-01 0.412E-01 0.456E+00 -.587E-03 0.367E-04 -.666E-02
0.338E+01 0.140E+02 -.772E+03 -.335E+01 -.140E+02 0.771E+03 -.361E-01 -.215E-01 0.423E+00 0.317E-03 0.127E-03 -.690E-02
-.492E+01 -.641E+01 -.774E+03 0.491E+01 0.639E+01 0.774E+03 0.678E-02 0.112E-01 0.447E+00 -.465E-03 0.731E-04 -.669E-02
0.249E+01 0.478E+01 -.774E+03 -.249E+01 -.479E+01 0.774E+03 -.134E-04 0.975E-02 0.435E+00 -.262E-03 -.478E-03 -.662E-02
0.659E+01 -.542E+01 -.768E+03 -.657E+01 0.549E+01 0.768E+03 -.225E-01 -.839E-01 0.408E+00 0.162E-03 0.599E-03 -.725E-02
-.166E+02 -.691E+01 -.752E+03 0.166E+02 0.686E+01 0.751E+03 -.115E-01 0.471E-01 0.401E+00 -.517E-03 0.106E-04 -.645E-02
-.751E+01 0.148E+02 -.745E+03 0.763E+01 -.148E+02 0.745E+03 -.133E+00 -.172E-01 0.495E+00 0.231E-03 0.353E-04 -.666E-02
-.115E+01 -.725E+01 -.728E+03 0.109E+01 0.725E+01 0.727E+03 0.533E-01 0.929E-02 0.255E+00 0.634E-03 0.275E-03 -.672E-02
-.115E+02 0.640E+01 -.772E+03 0.115E+02 -.643E+01 0.772E+03 0.715E-01 0.793E-02 0.380E+00 -.513E-03 -.356E-03 -.682E-02
-.634E+01 -.173E+02 -.758E+03 0.635E+01 0.173E+02 0.758E+03 -.115E-01 -.419E-01 0.420E+00 -.259E-03 -.886E-04 -.677E-02
-.188E+01 -.251E+01 -.778E+03 0.184E+01 0.252E+01 0.778E+03 0.268E-01 0.181E-03 0.447E+00 -.223E-03 -.441E-03 -.707E-02
0.523E+01 -.207E+02 -.783E+03 -.522E+01 0.205E+02 0.783E+03 -.110E-01 0.226E+00 0.245E-01 0.570E-03 0.451E-03 -.732E-02
-.366E+01 0.721E+01 -.776E+03 0.369E+01 -.718E+01 0.776E+03 -.327E-01 -.493E-01 0.441E+00 0.169E-03 0.163E-03 -.734E-02
0.161E+02 0.590E+02 -.244E+04 -.157E+02 -.594E+02 0.244E+04 -.400E+00 0.455E+00 0.685E+00 0.503E-03 -.238E-04 -.191E-02
0.296E+02 0.572E+02 -.260E+04 -.296E+02 -.573E+02 0.260E+04 -.576E-01 0.132E+00 0.980E+00 0.429E-04 -.336E-04 -.166E-02
0.697E+02 0.535E+02 -.249E+04 -.702E+02 -.545E+02 0.249E+04 0.533E+00 0.999E+00 0.202E+01 0.135E-03 -.416E-03 -.163E-02
-.812E+01 0.710E+02 -.258E+04 0.815E+01 -.710E+02 0.258E+04 -.475E-01 -.399E-01 0.731E+00 0.416E-04 0.385E-03 -.185E-02
0.269E+02 -.841E+02 -.244E+04 -.264E+02 0.850E+02 0.244E+04 -.590E+00 -.926E+00 0.264E+01 0.676E-03 0.315E-04 -.181E-02
0.144E+02 -.232E+02 -.262E+04 -.145E+02 0.234E+02 0.262E+04 0.103E+00 -.195E+00 0.912E+00 0.159E-03 0.409E-03 -.188E-02
0.512E+02 -.223E+02 -.256E+04 -.517E+02 0.225E+02 0.256E+04 0.529E+00 -.253E+00 0.131E+01 -.320E-03 0.269E-04 -.161E-02
0.730E+01 0.819E+01 -.263E+04 -.734E+01 -.812E+01 0.263E+04 0.443E-01 -.843E-01 0.980E+00 -.296E-03 0.179E-03 -.172E-02
0.945E+01 0.113E+02 -.263E+04 -.950E+01 -.114E+02 0.263E+04 0.535E-01 0.147E+00 0.970E+00 -.571E-04 -.315E-03 -.173E-02
-.107E+02 0.125E+02 -.261E+04 0.105E+02 -.125E+02 0.261E+04 0.172E+00 -.741E-02 0.958E+00 -.418E-03 -.193E-03 -.155E-02
-.314E+02 0.193E+02 -.262E+04 0.314E+02 -.193E+02 0.262E+04 0.238E-01 -.761E-02 0.925E+00 -.335E-04 0.113E-03 -.192E-02
-.810E+02 0.243E+02 -.253E+04 0.810E+02 -.244E+02 0.253E+04 0.435E-02 0.976E-01 0.315E+00 -.232E-03 0.128E-03 -.180E-02
-.173E+02 -.316E+02 -.262E+04 0.173E+02 0.315E+02 0.262E+04 -.296E-01 0.105E-01 0.101E+01 -.288E-03 -.202E-03 -.187E-02
-.428E+02 -.773E+02 -.246E+04 0.431E+02 0.772E+02 0.246E+04 -.298E+00 0.789E-01 0.494E+00 0.223E-03 -.145E-04 -.207E-02
-.403E+01 -.583E+02 -.261E+04 0.417E+01 0.585E+02 0.261E+04 -.144E+00 -.257E+00 0.102E+01 0.420E-03 0.337E-05 -.205E-02
-.462E+02 -.297E+02 -.260E+04 0.462E+02 0.297E+02 0.260E+04 0.458E-01 -.631E-02 0.982E+00 -.589E-03 -.686E-04 -.164E-02
-.134E+02 0.289E+02 -.211E+03 0.129E+02 -.293E+02 0.201E+03 0.496E+00 -.150E+00 0.861E+01 -.507E-05 0.133E-04 0.202E-03
-.211E+02 0.396E+01 -.227E+03 0.218E+02 -.607E+01 0.220E+03 -.749E+00 0.182E+01 0.696E+01 0.138E-04 -.927E-05 0.177E-03
-.110E+02 0.435E+02 -.320E+03 0.152E+02 -.478E+02 0.324E+03 -.439E+01 0.452E+01 -.373E+01 0.519E-04 -.392E-04 0.238E-03
0.221E+02 -.851E+02 -.345E+03 -.224E+02 0.912E+02 0.349E+03 0.219E+00 -.673E+01 -.401E+01 0.200E-04 0.204E-04 0.246E-03
-.110E+03 -.254E+03 -.169E+04 0.113E+03 0.293E+03 0.170E+04 -.266E+01 -.379E+02 -.686E+01 0.577E-04 -.668E-04 0.117E-02
0.158E+03 -.227E+02 -.182E+04 -.181E+03 0.944E+01 0.179E+04 0.235E+02 0.140E+02 0.299E+02 0.102E-03 -.175E-03 0.144E-02
-.181E+03 0.254E+03 -.170E+04 0.202E+03 -.285E+03 0.173E+04 -.209E+02 0.307E+02 -.261E+02 -.427E-04 0.523E-04 0.118E-02
0.264E+03 0.817E+02 -.171E+04 -.307E+03 -.899E+02 0.172E+04 0.441E+02 0.810E+01 -.696E+01 0.850E-04 -.673E-04 0.129E-02
-.127E+03 -.513E+02 -.182E+04 0.129E+03 0.568E+02 0.184E+04 -.312E+01 -.535E+01 -.180E+02 0.293E-04 -.351E-04 0.120E-02
-----------------------------------------------------------------------------------------------
-.363E+02 -.892E+01 0.201E+02 0.284E-12 0.171E-12 0.750E-11 0.363E+02 0.892E+01 -.198E+02 0.280E-03 -.299E-03 -.275E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99446 6.36315 0.02854 0.002628 0.003410 -0.008708
9.61114 8.76503 0.02276 0.004369 0.000056 0.001240
8.22598 6.36473 0.03417 0.002160 0.001283 -0.006256
6.83829 8.76382 0.03846 0.005059 0.001777 0.003655
12.37927 3.96225 0.03002 0.000602 0.002311 -0.011596
10.99756 1.56023 0.03518 -0.004493 0.001758 -0.006694
9.61115 3.96359 0.03258 0.002620 -0.001210 -0.002974
2.68057 1.56149 0.02166 0.001003 -0.001275 -0.003091
15.15489 8.76428 0.04312 -0.001355 0.000922 -0.000811
13.76579 6.36544 0.02799 0.003043 0.002529 -0.009156
12.38037 8.76447 0.03023 0.000253 0.001922 -0.002850
5.45414 6.36396 0.03293 -0.000743 0.003473 -0.012655
8.22449 1.56182 0.03257 0.004113 -0.000243 -0.003623
6.84118 3.96216 0.03581 0.000926 0.001965 -0.015048
5.45277 1.56067 0.03043 0.005603 0.001482 -0.009215
4.06698 3.96173 0.02697 0.000738 0.004252 -0.022697
12.38000 7.15997 2.32292 0.003591 -0.004402 -0.006479
10.99170 4.75714 2.32954 0.019088 -0.011979 -0.016014
9.60968 7.16239 2.32513 0.002936 -0.004197 -0.013754
13.76520 4.75913 2.31307 -0.004456 -0.012777 -0.022378
10.99515 9.55846 2.32758 0.004515 0.004495 -0.004715
4.06641 2.35565 2.31803 -0.009361 0.000432 -0.025750
8.22702 9.55841 2.32325 -0.001008 0.012181 -0.016448
12.37999 2.35154 2.32361 0.004913 -0.000027 -0.001936
8.22472 4.75983 2.33115 -0.005610 -0.003356 -0.020832
6.83640 7.15709 2.33541 -0.005940 -0.002844 -0.020216
5.45307 4.75757 2.32146 -0.011264 -0.013503 -0.026496
15.15562 7.15709 2.33168 -0.001946 -0.004438 -0.008958
9.61220 2.35392 2.32835 0.001936 -0.008442 -0.001984
13.76633 9.55895 2.33126 0.001315 -0.010861 0.000204
6.84025 2.35654 2.32838 -0.011002 -0.001599 -0.011217
16.54046 9.54718 2.34576 -0.003664 -0.007391 0.001246
5.45622 3.14465 4.57242 -0.011323 -0.011456 0.009067
4.05881 5.54588 4.56032 0.002568 -0.003395 0.031362
2.66369 3.14401 4.56291 0.005153 -0.001574 0.010395
12.37198 5.54693 4.57254 0.012285 -0.006890 0.008211
6.84214 0.75402 4.58778 0.000274 -0.006855 0.017428
10.99489 7.95180 4.58389 -0.006846 -0.008059 0.019188
4.06418 0.75233 4.58251 -0.000206 -0.001815 0.007881
13.76610 7.95968 4.58204 0.000493 -0.014171 0.019780
9.61038 5.54718 4.58689 -0.009140 -0.003583 -0.001790
8.23695 3.14771 4.58701 -0.016159 -0.001976 0.004912
6.83595 5.54529 4.57998 -0.012021 0.009718 0.034546
10.98863 3.14626 4.59214 0.008244 -0.015371 0.016119
8.22366 7.95845 4.58111 -0.001299 -0.015678 0.019954
1.28909 0.74499 4.58794 -0.013872 0.005886 0.014616
5.45206 7.93506 4.61946 -0.000843 -0.036258 0.046662
9.61220 0.74823 4.59369 -0.005197 -0.018181 0.023599
6.84864 3.91520 6.86798 0.005333 0.007894 0.008323
5.44964 1.53201 6.88715 -0.001276 0.008056 -0.035428
4.03457 3.90578 6.81598 0.016032 -0.008683 -0.003332
8.22539 1.53912 6.90229 -0.017344 -0.007217 -0.021427
5.44710 6.32039 6.88163 -0.031819 -0.030692 0.091245
15.14224 8.74943 6.90035 0.001185 -0.019643 -0.021470
13.73750 6.34991 6.84076 0.009030 -0.023036 -0.006020
12.37395 8.74938 6.88822 0.003869 -0.014118 -0.013412
2.66818 1.53040 6.88360 0.001477 0.011714 -0.022793
12.36463 3.94104 6.88508 0.000680 -0.011370 -0.038380
10.98967 1.54199 6.89614 -0.008963 -0.007561 -0.005469
9.60886 3.93891 6.91969 -0.024429 0.004326 -0.026128
9.60813 8.74378 6.88687 -0.015809 -0.011550 -0.021244
8.23315 6.34998 6.85866 -0.026511 -0.050025 0.011772
6.84037 8.74998 6.89847 -0.007286 -0.029547 -0.021727
10.98724 6.34453 6.88958 0.003868 -0.008009 -0.032489
8.47543 3.33926 9.52649 0.050514 -0.539749 -1.612812
8.11301 5.36169 8.94586 -0.050320 -0.288046 -0.475978
5.48896 4.85895 9.59537 -0.124781 0.210395 0.124017
4.85741 6.30014 9.59614 -0.082597 -0.571660 -0.219919
8.01967 5.65010 9.89397 0.337974 0.792473 0.351764
4.86926 5.45657 9.07610 0.170866 0.780737 0.502948
8.55039 3.29562 10.48340 0.068945 -0.058999 0.859909
6.29764 4.34089 11.09189 1.192406 -0.083956 -0.422113
7.77778 4.59111 11.06338 -1.433720 0.122219 1.074441
-----------------------------------------------------------------------------------
total drift: -0.000514 -0.000048 -0.002185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1157960180 eV
energy without entropy= -455.1156707115 energy(sigma->0) = -455.11575425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 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 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.216 7.217 7.809
50 0.375 0.214 7.203 7.793
51 0.372 0.214 7.214 7.799
52 0.376 0.217 7.201 7.794
53 0.356 0.222 7.191 7.769
54 0.374 0.211 7.208 7.793
55 0.375 0.213 7.210 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.207 7.800
61 0.376 0.215 7.202 7.793
62 0.380 0.222 7.213 7.815
63 0.373 0.212 7.207 7.792
64 0.375 0.215 7.202 7.792
65 1.186 0.679 0.375 2.239
66 1.135 0.667 0.337 2.139
67 1.122 0.659 0.332 2.114
68 1.154 0.598 0.337 2.088
69 0.149 0.639 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.150 0.636 0.000 0.787
72 0.153 0.624 0.000 0.778
73 0.518 0.671 0.101 1.290
--------------------------------------------------
tot 29.40 21.42 462.32 513.14
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): 5856.919
User time (sec): 4737.998
System time (sec): 1118.921
Elapsed time (sec): 5868.657
Maximum memory used (kb): 216516.
Average memory used (kb): N/A
Minor page faults: 249359
Major page faults: 7
Voluntary context switches: 3296