./iterations/neb0_image04_iter42_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 01:06:14
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 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.80
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 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 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 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.162 0.001- 4 2.77 8 2.77 9 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 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 4 2.77 16 2.77 2 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 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 2.77 16 2.77 20 2.79 17 2.79
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 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.78
24 2.78 7 2.80 5 2.80 1 2.80
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 2.80
20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 37 2.77 17 2.77 22 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 45 2.77 46 2.77 32 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.78 18 2.78
32 2.78 6 2.79 5 2.80 8 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 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 43 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 2.77 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 16 2.80 12 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 2.78 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 18 2.77 30 2.77 31 2.77 48 2.77 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 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.75 37 2.77 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 29 2.77
25 2.77 14 2.80 13 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 0.158- 31 2.75 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78
34 2.78 35 2.79 49 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 27 2.75 20 2.75 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 51 2.75 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.827 0.578 0.157- 18 2.75 41 2.76 20 2.77 17 2.77 55 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 33 2.77 22 2.77 35 2.77 38 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 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 25 2.76 42 2.76 36 2.76 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78
19 2.78 62 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.78
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 26 2.77 33 2.77 41 2.77 42 2.78 45 2.78
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77
18 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 38 2.77 47 2.77 23 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 48 2.76 35 2.77 45 2.77 23 2.77 24 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78
48 2.78 63 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.78 59 2.80 54 2.81 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 33 2.79 62 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.160 0.238- 49 2.74 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.162 0.659 0.237- 68 2.72 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.81
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81
40 2.81
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.80 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
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 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.161 0.237- 58 2.77 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.81
60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.75 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79
45 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.81
46 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 0.598 0.342 0.326- 71 1.02 66 2.19
66 0.453 0.560 0.308- 69 1.04 65 2.19 62 2.30
67 0.243 0.505 0.329- 70 1.00 68 1.57
68 0.114 0.657 0.329- 70 0.98 67 1.57 53 2.72
69 0.428 0.592 0.342- 66 1.04
70 0.155 0.568 0.312- 68 0.98 67 1.00
71 0.597 0.344 0.361- 65 1.02
72 0.345 0.451 0.381-
73 0.460 0.479 0.380-
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)
0.660206530 0.662589820 0.001106430
0.410348730 0.912713610 0.000940630
0.410417190 0.662690080 0.001273650
0.160293520 0.912619180 0.001352650
0.910218790 0.412517360 0.001171120
0.910532420 0.162445260 0.001243590
0.660368380 0.412663850 0.001185100
0.160279570 0.162578810 0.000894150
0.910405120 0.912646750 0.001493460
0.910101640 0.662745030 0.001119450
0.660161680 0.912671150 0.001163830
0.160436440 0.662599850 0.001225640
0.660350070 0.162549710 0.001187000
0.410522360 0.412553030 0.001350480
0.410398930 0.162458500 0.001183820
0.160406520 0.412475380 0.001130460
0.743679330 0.745625970 0.080043560
0.743552390 0.495479140 0.080225800
0.493582240 0.745866190 0.080123020
0.993715700 0.495624480 0.079826120
0.493802790 0.995497880 0.080172470
0.243932310 0.245401630 0.079956780
0.244038680 0.995526140 0.079991380
0.994030810 0.245131550 0.080104530
0.493679170 0.495767880 0.080326750
0.243734820 0.745395160 0.080428510
0.243900540 0.495546460 0.080113430
0.994171230 0.745354750 0.080317080
0.744135940 0.245303900 0.080149520
0.743757560 0.995546340 0.080249730
0.493901710 0.245521770 0.080229040
0.994500390 0.994412500 0.080691970
0.328192440 0.327841610 0.157643540
0.077147200 0.577785430 0.157265600
0.076605690 0.327655930 0.157300770
0.826950790 0.577763770 0.157491330
0.577672240 0.078589470 0.157916690
0.577460850 0.828124680 0.157816630
0.327301800 0.078292160 0.157763580
0.827025160 0.828961560 0.157747700
0.577551170 0.577799570 0.158016950
0.578530080 0.328041120 0.157954080
0.327687970 0.577809860 0.157942240
0.827050580 0.327961760 0.158064440
0.327343640 0.828529740 0.157813080
0.077231270 0.077825300 0.157861280
0.078388940 0.826493280 0.159008670
0.827719970 0.078125260 0.158024160
0.413797420 0.407981010 0.236710690
0.411738100 0.159682200 0.237045610
0.160538750 0.406733100 0.234920900
0.661434210 0.160474960 0.237560010
0.161827330 0.658621000 0.236860620
0.909866810 0.911579950 0.237356880
0.908161230 0.661503810 0.235639220
0.660281740 0.911342770 0.237029050
0.160978220 0.159474400 0.236946840
0.909951550 0.410506330 0.237036780
0.910783260 0.160696800 0.237220240
0.661463690 0.410194430 0.238190890
0.411192460 0.910468260 0.236997110
0.411853180 0.661084490 0.236501540
0.161361210 0.911352750 0.237278050
0.660534570 0.660663090 0.237103540
0.597686970 0.342435070 0.326154070
0.452704490 0.559594680 0.307959550
0.243301750 0.505075130 0.328851800
0.113853900 0.656537460 0.328540010
0.427724550 0.591751130 0.342041890
0.155328830 0.568148520 0.311788770
0.596976470 0.344486790 0.361296020
0.345308570 0.450836400 0.380815750
0.460091620 0.478975290 0.380333690
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)
0.66020653 0.66258982 0.00110643
0.41034873 0.91271361 0.00094063
0.41041719 0.66269008 0.00127365
0.16029352 0.91261918 0.00135265
0.91021879 0.41251736 0.00117112
0.91053242 0.16244526 0.00124359
0.66036838 0.41266385 0.00118510
0.16027957 0.16257881 0.00089415
0.91040512 0.91264675 0.00149346
0.91010164 0.66274503 0.00111945
0.66016168 0.91267115 0.00116383
0.16043644 0.66259985 0.00122564
0.66035007 0.16254971 0.00118700
0.41052236 0.41255303 0.00135048
0.41039893 0.16245850 0.00118382
0.16040652 0.41247538 0.00113046
0.74367933 0.74562597 0.08004356
0.74355239 0.49547914 0.08022580
0.49358224 0.74586619 0.08012302
0.99371570 0.49562448 0.07982612
0.49380279 0.99549788 0.08017247
0.24393231 0.24540163 0.07995678
0.24403868 0.99552614 0.07999138
0.99403081 0.24513155 0.08010453
0.49367917 0.49576788 0.08032675
0.24373482 0.74539516 0.08042851
0.24390054 0.49554646 0.08011343
0.99417123 0.74535475 0.08031708
0.74413594 0.24530390 0.08014952
0.74375756 0.99554634 0.08024973
0.49390171 0.24552177 0.08022904
0.99450039 0.99441250 0.08069197
0.32819244 0.32784161 0.15764354
0.07714720 0.57778543 0.15726560
0.07660569 0.32765593 0.15730077
0.82695079 0.57776377 0.15749133
0.57767224 0.07858947 0.15791669
0.57746085 0.82812468 0.15781663
0.32730180 0.07829216 0.15776358
0.82702516 0.82896156 0.15774770
0.57755117 0.57779957 0.15801695
0.57853008 0.32804112 0.15795408
0.32768797 0.57780986 0.15794224
0.82705058 0.32796176 0.15806444
0.32734364 0.82852974 0.15781308
0.07723127 0.07782530 0.15786128
0.07838894 0.82649328 0.15900867
0.82771997 0.07812526 0.15802416
0.41379742 0.40798101 0.23671069
0.41173810 0.15968220 0.23704561
0.16053875 0.40673310 0.23492090
0.66143421 0.16047496 0.23756001
0.16182733 0.65862100 0.23686062
0.90986681 0.91157995 0.23735688
0.90816123 0.66150381 0.23563922
0.66028174 0.91134277 0.23702905
0.16097822 0.15947440 0.23694684
0.90995155 0.41050633 0.23703678
0.91078326 0.16069680 0.23722024
0.66146369 0.41019443 0.23819089
0.41119246 0.91046826 0.23699711
0.41185318 0.66108449 0.23650154
0.16136121 0.91135275 0.23727805
0.66053457 0.66066309 0.23710354
0.59768697 0.34243507 0.32615407
0.45270449 0.55959468 0.30795955
0.24330175 0.50507513 0.32885180
0.11385390 0.65653746 0.32854001
0.42772455 0.59175113 0.34204189
0.15532883 0.56814852 0.31178877
0.59697647 0.34448679 0.36129602
0.34530857 0.45083640 0.38081575
0.46009162 0.47897529 0.38033369
position of ions in cartesian coordinates (Angst):
10.99267577 6.36188014 0.03214446
9.60907611 8.76345276 0.02732757
8.22384244 6.36284279 0.03700261
6.83621585 8.76254608 0.03929775
12.37827247 3.96080036 0.03402386
10.99548774 1.55972404 0.03612929
9.60901834 3.96220689 0.03443001
2.67825069 1.56100633 0.02597721
15.15278003 8.76281080 0.04338862
13.76409795 6.36337039 0.03252272
12.37849161 8.76304508 0.03381207
5.45183100 6.36197644 0.03560780
8.22232037 1.56072692 0.03448521
6.83838649 3.96114285 0.03923470
5.45063178 1.55985117 0.03439283
4.06494705 3.96039729 0.03284259
12.37843691 7.15915474 2.32545853
10.99035336 4.75736089 2.33075304
9.60696745 7.16146122 2.32776703
13.76469433 4.75875638 2.31914137
10.99323319 9.55830892 2.32920367
4.06482422 2.35623263 2.32293736
8.22428046 9.55858026 2.32394257
12.37959316 2.35363945 2.32722985
8.22163489 4.76013324 2.33368588
6.83432328 7.15693860 2.33664225
5.45113709 4.75800727 2.32748842
15.15411175 7.15655061 2.33340494
9.60998945 2.35529427 2.32853692
13.76472505 9.55877421 2.33144826
6.83687564 2.35738616 2.33084717
16.53840003 9.54788761 2.34429640
5.45600957 3.14778308 4.57992516
4.05824722 5.54762772 4.56894509
2.66566345 3.14600027 4.56996686
12.37112362 5.54741975 4.57550309
6.84025034 0.75457964 4.58786083
10.99291684 7.95126908 4.58495384
4.06277050 0.75172501 4.58341261
13.76445028 7.95930442 4.58295126
9.60625375 5.54776348 4.59077362
8.23258361 3.14969869 4.58894710
6.83610279 5.54786228 4.58860312
10.98746530 3.14893671 4.59215332
8.22213810 7.95515828 4.58485071
1.28767585 0.74724243 4.58625103
5.45071354 7.93560514 4.61958548
9.60993087 0.75012251 4.59098309
6.84935199 3.91724443 6.87701662
5.45008874 1.53319442 6.88674685
4.03458104 3.90526258 6.82501890
8.22283885 1.54080614 6.90169142
5.44519510 6.32377337 6.88137245
15.14089809 8.75256788 6.89579000
13.73570418 6.35145277 6.84588783
12.37245890 8.75029059 6.88626575
2.66878742 1.53119922 6.88387735
12.36416156 3.94149138 6.88649032
10.98857627 1.54293614 6.89182028
9.60747282 3.93849666 6.92002000
9.60598347 8.74189395 6.88533781
8.23086261 6.34742666 6.87094031
6.84103283 8.75038641 6.89349980
10.98563199 6.34338057 6.88842986
8.52476623 3.28790272 9.47556260
8.12117337 5.37296857 8.94696790
5.49732006 4.84949714 9.55393816
4.90176855 6.30376818 9.54487991
8.02248094 5.68171989 9.93714210
4.87161732 5.45509858 9.05821597
8.52826260 3.30760238 10.49652103
6.32758971 4.32872201 11.06361627
7.75616426 4.59889858 11.04961127
--------------------------------------------------------------------------------------------------------
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 4599 (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) : 0.4230023E+04 (-0.2539437E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.596582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010795 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313290
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405452.34130251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41498076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00423298
eigenvalues EBANDS = 2471.82066039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.02320506 eV
energy without entropy = 4230.01897208 energy(sigma->0) = 4230.02179407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4334995E+04 (-0.3932038E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.596582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010795 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313290
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405452.34130251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41498076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00194031
eigenvalues EBANDS = -1863.16778335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.97141196 eV
energy without entropy = -104.96947166 energy(sigma->0) = -104.97076520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3215420E+03 (-0.3010731E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.596582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010795 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313290
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405452.34130251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41498076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00549605
eigenvalues EBANDS = -2184.71722268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.51341494 eV
energy without entropy = -426.51891099 energy(sigma->0) = -426.51524696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.8491847E+01 (-0.8391747E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.596582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010795 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313290
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405452.34130251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41498076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00996023
eigenvalues EBANDS = -2193.21353419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00526226 eV
energy without entropy = -435.01522249 energy(sigma->0) = -435.00858233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.2945271E+00 (-0.2933273E+00)
number of electron 674.0000010 magnetization 69.7860387
augmentation part 188.6982093 magnetization 54.6270869
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.596582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10065E+02 rms(broyden)= 0.10064E+02
rms(prec ) = 0.10131E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313290
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405452.34130251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41498076
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01021632
eigenvalues EBANDS = -2193.50831742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.29978940 eV
energy without entropy = -435.31000572 energy(sigma->0) = -435.30319484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5700984E+02 (-0.1138148E+02)
number of electron 674.0000011 magnetization 66.4461389
augmentation part 198.5607943 magnetization 48.0570840
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.169642 electrons x Angstroem
Tr[quadrupol] -14306.946618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 0.399815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68363E+01 rms(broyden)= 0.68361E+01
rms(prec ) = 0.70410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05131093
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404711.66763075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.66215530
PAW double counting = 52182.58682379 -50473.79938340
entropy T*S EENTRO = 0.00017658
eigenvalues EBANDS = -2795.73297735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.28994805 eV
energy without entropy = -378.29012463 energy(sigma->0) = -378.29000691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) :-0.1425858E+03 (-0.1815256E+02)
number of electron 674.0000010 magnetization 63.5461042
augmentation part 194.0863522 magnetization 52.4518218
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.970510 electrons x Angstroem
Tr[quadrupol] -14328.627960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.113597 eV
added-field ion interaction -34.040558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94280E+01 rms(broyden)= 0.94278E+01
rms(prec ) = 0.10792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
1.3950 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.49818314
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405510.30690897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.65312856
PAW double counting = 57473.01528826 -55810.39960192
entropy T*S EENTRO = 0.00724575
eigenvalues EBANDS = -2044.95266268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.87575101 eV
energy without entropy = -520.88299676 energy(sigma->0) = -520.87816626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) : 0.8756970E+02 (-0.7482558E+01)
number of electron 674.0000011 magnetization 62.0810198
augmentation part 199.7218216 magnetization 49.1242454
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 1.639383 electrons x Angstroem
Tr[quadrupol] -14320.065035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078627 eV
added-field ion interaction -1.027596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60261E+01 rms(broyden)= 0.60259E+01
rms(prec ) = 0.75513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
1.6960 0.5104 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54611477
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405014.17146233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83650172
PAW double counting = 60601.20339933 -58971.89277111
entropy T*S EENTRO = 0.00759227
eigenvalues EBANDS = -2457.44500334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30605184 eV
energy without entropy = -433.31364411 energy(sigma->0) = -433.30858260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.3150365E+02 (-0.4614282E+01)
number of electron 674.0000010 magnetization 59.8443355
augmentation part 199.4599107 magnetization 47.2765537
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -2.350720 electrons x Angstroem
Tr[quadrupol] -14312.201655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161663 eV
added-field ion interaction -12.553908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73815E+01 rms(broyden)= 0.73813E+01
rms(prec ) = 0.10303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
2.1354 0.7243 0.3071 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93676655
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404789.16758574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61013631
PAW double counting = 61499.58095520 -59878.41512726
entropy T*S EENTRO = 0.00744769
eigenvalues EBANDS = -2693.97187065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.80970105 eV
energy without entropy = -464.81714874 energy(sigma->0) = -464.81218361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) : 0.6373208E+02 (-0.4813884E+01)
number of electron 674.0000011 magnetization 57.9179938
augmentation part 201.4589911 magnetization 39.2982027
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.349118 electrons x Angstroem
Tr[quadrupol] -14319.566792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053249 eV
added-field ion interaction 11.230180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47638E+01 rms(broyden)= 0.47635E+01
rms(prec ) = 0.56365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.3095 0.7552 0.2910 0.2910 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82926887
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404952.43486662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07585724
PAW double counting = 62538.32310401 -60926.17081779
entropy T*S EENTRO = 0.00781792
eigenvalues EBANDS = -2484.31755824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07761776 eV
energy without entropy = -401.08543568 energy(sigma->0) = -401.08022374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9612
total energy-change (2. order) : 0.2459033E+02 (-0.8327377E+00)
number of electron 674.0000011 magnetization 57.0539641
augmentation part 201.4644004 magnetization 41.3333127
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.314247 electrons x Angstroem
Tr[quadrupol] -14319.947303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002889 eV
added-field ion interaction 2.615818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25174E+01 rms(broyden)= 0.25173E+01
rms(prec ) = 0.27449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.0175 0.7637 0.7637 0.2922 0.2922 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26526719
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405002.09581794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11298675
PAW double counting = 63149.15007520 -61541.11707685
entropy T*S EENTRO = 0.01679874
eigenvalues EBANDS = -2397.42909769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48728775 eV
energy without entropy = -376.50408649 energy(sigma->0) = -376.49288733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.3807365E+00 (-0.7160990E+00)
number of electron 674.0000011 magnetization 55.9625919
augmentation part 201.2378142 magnetization 39.8456065
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.281373 electrons x Angstroem
Tr[quadrupol] -14317.832014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction -1.015883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19866E+01 rms(broyden)= 0.19865E+01
rms(prec ) = 0.23560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
1.9773 0.7879 0.7879 0.5446 0.2738 0.2738 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63413838
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404961.61171623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23534502
PAW double counting = 62345.34593272 -60726.72541925
entropy T*S EENTRO = -0.00725390
eigenvalues EBANDS = -2444.58715488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.10655130 eV
energy without entropy = -376.09929739 energy(sigma->0) = -376.10413333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.1015026E+01 (-0.2455107E+00)
number of electron 674.0000011 magnetization 54.4600424
augmentation part 200.9828351 magnetization 38.6309474
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.107925 electrons x Angstroem
Tr[quadrupol] -14318.080928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction 0.576367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13647E+01 rms(broyden)= 0.13646E+01
rms(prec ) = 0.14624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.0242 0.8604 0.8604 0.7195 0.2860 0.2860 0.1073 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22836428
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404983.13535004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.77337738
PAW double counting = 62355.99973183 -60736.54369425
entropy T*S EENTRO = -0.00685218
eigenvalues EBANDS = -2424.04673133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.12157746 eV
energy without entropy = -377.11472528 energy(sigma->0) = -377.11929340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2993111E+01 (-0.1206268E+00)
number of electron 674.0000011 magnetization 52.3040749
augmentation part 200.7966774 magnetization 35.7135132
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.106227 electrons x Angstroem
Tr[quadrupol] -14318.989315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -0.884239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12107E+01 rms(broyden)= 0.12106E+01
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.0266 0.9778 0.9778 0.6639 0.3294 0.2816 0.2816 0.1073 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76776859
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405023.09001873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.22566190
PAW double counting = 62506.97639364 -60888.32502286
entropy T*S EENTRO = -0.00423716
eigenvalues EBANDS = -2382.27481102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11468879 eV
energy without entropy = -380.11045163 energy(sigma->0) = -380.11327640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.5701977E+01 (-0.1572819E+00)
number of electron 674.0000011 magnetization 49.8614158
augmentation part 200.5661117 magnetization 33.6487958
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.187673 electrons x Angstroem
Tr[quadrupol] -14319.753874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction -3.242046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12800E+01 rms(broyden)= 0.12800E+01
rms(prec ) = 0.15931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
1.9768 1.1995 1.1995 0.6931 0.5351 0.5351 0.2801 0.2801 0.1073 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40926107
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405064.37814014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66153275
PAW double counting = 62458.93259516 -60838.56616557
entropy T*S EENTRO = -0.00209346
eigenvalues EBANDS = -2343.48323217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.81666551 eV
energy without entropy = -385.81457205 energy(sigma->0) = -385.81596769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.4445866E+01 (-0.2141971E+00)
number of electron 674.0000011 magnetization 46.9156574
augmentation part 200.2236908 magnetization 31.5824761
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.099223 electrons x Angstroem
Tr[quadrupol] -14320.507996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -2.010117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94939E+00 rms(broyden)= 0.94936E+00
rms(prec ) = 0.11028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
1.7481 1.5181 1.5181 0.9460 0.5708 0.5708 0.2813 0.2813 0.1073 0.2564
0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64193309
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405094.45723205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95602434
PAW double counting = 62318.00130367 -60695.11143875
entropy T*S EENTRO = 0.00494268
eigenvalues EBANDS = -2318.90764094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.26253110 eV
energy without entropy = -390.26747378 energy(sigma->0) = -390.26417866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.4549860E+01 (-0.1205916E+00)
number of electron 674.0000011 magnetization 45.5325283
augmentation part 200.0779421 magnetization 30.8755733
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.014683 electrons x Angstroem
Tr[quadrupol] -14321.192092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.166031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67415E+00 rms(broyden)= 0.67412E+00
rms(prec ) = 0.68737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.7412 1.7412 1.4501 0.9138 0.5369 0.5369 0.4794 0.1073 0.2800 0.2800
0.2511 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81836263
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405116.78067099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62298829
PAW double counting = 62237.48388478 -60613.20070708
entropy T*S EENTRO = 0.00236057
eigenvalues EBANDS = -2301.36818579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.81239075 eV
energy without entropy = -394.81475131 energy(sigma->0) = -394.81317760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.1787161E+01 (-0.2855630E-01)
number of electron 674.0000011 magnetization 42.2625699
augmentation part 200.0658067 magnetization 27.9506938
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.034268 electrons x Angstroem
Tr[quadrupol] -14321.358798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.183007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63110E+00 rms(broyden)= 0.63109E+00
rms(prec ) = 0.64376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.0611 2.0611 1.1405 0.7198 0.7198 0.7461 0.7461 0.1073 0.2803 0.2803
0.3199 0.2434 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83531046
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405119.79317386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.30757420
PAW double counting = 62234.51065482 -60610.27654479
entropy T*S EENTRO = -0.00194746
eigenvalues EBANDS = -2298.79100201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.59955181 eV
energy without entropy = -396.59760435 energy(sigma->0) = -396.59890265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.2899092E+01 (-0.7945876E-01)
number of electron 674.0000011 magnetization 39.3028793
augmentation part 200.1321297 magnetization 26.1613976
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.044557 electrons x Angstroem
Tr[quadrupol] -14321.487814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -0.160870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62546E+00 rms(broyden)= 0.62545E+00
rms(prec ) = 0.64315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
2.4856 2.1382 0.9514 0.9514 0.8359 0.7480 0.7480 0.3948 0.1073 0.2806
0.2806 0.2796 0.2015 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49140946
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405116.83678840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.43748590
PAW double counting = 62217.80384950 -60593.76558284
entropy T*S EENTRO = -0.01148404
eigenvalues EBANDS = -2302.22711025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.49864383 eV
energy without entropy = -399.48715979 energy(sigma->0) = -399.49481582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.1965275E+01 (-0.7030833E-01)
number of electron 674.0000011 magnetization 37.0571726
augmentation part 200.1784357 magnetization 25.0663101
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.011997 electrons x Angstroem
Tr[quadrupol] -14321.495862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.350414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56304E+00 rms(broyden)= 0.56304E+00
rms(prec ) = 0.57600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.6392 2.1623 1.0570 1.0570 0.7836 0.7836 0.6346 0.1073 0.4127 0.2804
0.2804 0.3391 0.2485 0.2018 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00274756
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405111.52501858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.23463861
PAW double counting = 62190.22237658 -60566.15621301
entropy T*S EENTRO = -0.01848734
eigenvalues EBANDS = -2308.83353936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46391870 eV
energy without entropy = -401.44543136 energy(sigma->0) = -401.45775625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.1843209E+01 (-0.3777387E-01)
number of electron 674.0000011 magnetization 33.9638929
augmentation part 200.1780371 magnetization 22.9476802
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004181 electrons x Angstroem
Tr[quadrupol] -14321.492490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.159561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52519E+00 rms(broyden)= 0.52519E+00
rms(prec ) = 0.54004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.8251 2.0921 1.1372 1.1372 0.8490 0.8490 0.6382 0.5509 0.5509 0.1073
0.2804 0.2804 0.3234 0.2474 0.2009 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49277636
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405105.83888422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.84861956
PAW double counting = 62166.53573710 -60542.36135778
entropy T*S EENTRO = -0.02039458
eigenvalues EBANDS = -2314.57320068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.30712739 eV
energy without entropy = -403.28673281 energy(sigma->0) = -403.30032920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.2557505E+01 (-0.6263952E-01)
number of electron 674.0000011 magnetization 25.5345876
augmentation part 200.1358727 magnetization 15.6382006
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.005953 electrons x Angstroem
Tr[quadrupol] -14321.549806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.262707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47260E+00 rms(broyden)= 0.47259E+00
rms(prec ) = 0.48274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
4.5169 1.9976 1.5574 1.5574 0.9332 0.9332 0.7088 0.6216 0.6216 0.4047
0.1073 0.2804 0.2804 0.3101 0.2464 0.2013 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91504359
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405099.94580009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78143005
PAW double counting = 62158.87159559 -60534.88525279
entropy T*S EENTRO = -0.00872700
eigenvalues EBANDS = -2321.20249904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.86463286 eV
energy without entropy = -405.85590586 energy(sigma->0) = -405.86172386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14386
total energy-change (2. order) :-0.4472187E+01 (-0.2815960E+00)
number of electron 674.0000011 magnetization 22.7548049
augmentation part 200.0585166 magnetization 16.5405498
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.069166 electrons x Angstroem
Tr[quadrupol] -14321.712281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 2.639395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56387E+00 rms(broyden)= 0.56385E+00
rms(prec ) = 0.59679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
5.5007 2.0838 1.6447 1.6447 0.9504 0.9504 0.7140 0.6245 0.6245 0.4495
0.1073 0.2803 0.2803 0.3188 0.2465 0.2086 0.2013 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29159245
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405078.22527814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06422858
PAW double counting = 62118.02510810 -60494.67391770
entropy T*S EENTRO = -0.02894002
eigenvalues EBANDS = -2345.39919039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33682028 eV
energy without entropy = -410.30788026 energy(sigma->0) = -410.32717360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) :-0.1903371E+01 (-0.3184932E-01)
number of electron 674.0000011 magnetization 22.6758315
augmentation part 200.0248877 magnetization 17.8744200
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.068685 electrons x Angstroem
Tr[quadrupol] -14321.557960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.621033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54985E+00 rms(broyden)= 0.54984E+00
rms(prec ) = 0.56730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
5.4675 2.0624 1.6291 1.6291 0.9477 0.9477 0.7209 0.6221 0.6221 0.4539
0.1073 0.2803 0.2803 0.3194 0.2468 0.2161 0.2013 0.1997 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27323232
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405066.39754301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24377344
PAW double counting = 62075.54524279 -60452.29284348
entropy T*S EENTRO = -0.02530958
eigenvalues EBANDS = -2357.19632040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24019110 eV
energy without entropy = -412.21488152 energy(sigma->0) = -412.23175457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.4795235E+00 (-0.1751306E-02)
number of electron 674.0000011 magnetization 23.0146943
augmentation part 200.0278609 magnetization 18.2553885
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069671 electrons x Angstroem
Tr[quadrupol] -14321.508058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.450813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54654E+00 rms(broyden)= 0.54654E+00
rms(prec ) = 0.56321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
5.4178 2.0050 1.6267 1.6267 0.9491 0.9491 0.7116 0.6236 0.6236 0.4250
0.4659 0.2803 0.2803 0.3210 0.1073 0.2469 0.2264 0.2017 0.2017 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10300886
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405065.84229940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75940017
PAW double counting = 62073.73996152 -60450.49611909
entropy T*S EENTRO = -0.02514908
eigenvalues EBANDS = -2357.56809446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71971463 eV
energy without entropy = -412.69456555 energy(sigma->0) = -412.71133161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.8875625E-01 (-0.4850458E-03)
number of electron 674.0000011 magnetization 24.4705446
augmentation part 200.0303674 magnetization 19.5091626
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068981 electrons x Angstroem
Tr[quadrupol] -14321.549088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.426542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54058E+00 rms(broyden)= 0.54058E+00
rms(prec ) = 0.55746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
5.3837 1.6517 1.9584 1.6024 1.6024 0.9413 0.9413 0.7246 0.6177 0.6177
0.4520 0.1073 0.3209 0.2807 0.2807 0.2919 0.2919 0.2466 0.2012 0.2050
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07874018
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405068.00647434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84309297
PAW double counting = 62085.68753642 -60462.48040393
entropy T*S EENTRO = -0.02663207
eigenvalues EBANDS = -2355.33639446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63095839 eV
energy without entropy = -412.60432631 energy(sigma->0) = -412.62208103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) : 0.3903359E+00 (-0.3514275E-02)
number of electron 674.0000011 magnetization 28.1394401
augmentation part 200.0420387 magnetization 22.2676385
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063797 electrons x Angstroem
Tr[quadrupol] -14321.673201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 2.244179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51310E+00 rms(broyden)= 0.51310E+00
rms(prec ) = 0.53110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
5.6555 3.2148 2.0198 1.5521 1.5521 0.9280 0.9280 0.7916 0.5885 0.5885
0.4380 0.4380 0.4138 0.1073 0.2804 0.2804 0.3189 0.2496 0.2439 0.2012
0.2036 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89639729
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405074.90874042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24705109
PAW double counting = 62117.16022697 -60493.98310527
entropy T*S EENTRO = -0.02969438
eigenvalues EBANDS = -2348.23233455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24062244 eV
energy without entropy = -412.21092806 energy(sigma->0) = -412.23072431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15013
total energy-change (2. order) : 0.7321553E+00 (-0.1581146E-01)
number of electron 674.0000011 magnetization 32.0217944
augmentation part 200.0860836 magnetization 23.9142566
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056271 electrons x Angstroem
Tr[quadrupol] -14321.943584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 2.147317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47805E+00 rms(broyden)= 0.47803E+00
rms(prec ) = 0.51298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
5.7957 5.2340 2.1237 1.5657 1.5657 0.9458 0.9458 0.7660 0.6079 0.6079
0.5925 0.5925 0.4700 0.1073 0.2804 0.2804 0.3274 0.2870 0.2527 0.2425
0.2012 0.2036 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79956241
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405088.13817048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24662642
PAW double counting = 62142.25443624 -60518.83958429
entropy T*S EENTRO = -0.01341182
eigenvalues EBANDS = -2335.42750245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50846713 eV
energy without entropy = -411.49505531 energy(sigma->0) = -411.50399652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14816
total energy-change (2. order) :-0.1081671E-01 (-0.1309942E-01)
number of electron 674.0000011 magnetization 36.6169538
augmentation part 200.0761866 magnetization 27.1671799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033356 electrons x Angstroem
Tr[quadrupol] -14321.998190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.272871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58821E+00 rms(broyden)= 0.58820E+00
rms(prec ) = 0.62063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
6.8507 5.6510 2.1400 1.5811 1.5811 0.9575 0.9575 0.7248 0.6360 0.6360
0.6070 0.6070 0.4835 0.1073 0.2804 0.2804 0.3265 0.2843 0.2560 0.2439
0.2012 0.2037 0.1560 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92517568
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405093.41628670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68699760
PAW double counting = 62147.73505876 -60524.25827426
entropy T*S EENTRO = -0.00932012
eigenvalues EBANDS = -2329.79221164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51928383 eV
energy without entropy = -411.50996371 energy(sigma->0) = -411.51617713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14212
total energy-change (2. order) : 0.6402951E+00 (-0.9336535E-02)
number of electron 674.0000011 magnetization 24.2224826
augmentation part 200.0610135 magnetization 13.8173300
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.005024 electrons x Angstroem
Tr[quadrupol] -14322.163678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.191720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74950E+00 rms(broyden)= 0.74950E+00
rms(prec ) = 0.76503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
7.7118 2.2251 1.6909 1.6909 1.5774 1.5774 0.9639 0.9639 0.7706 0.6522
0.6522 0.5974 0.5974 0.5269 0.1073 0.2804 0.2804 0.3465 0.3076 0.2527
0.2433 0.2012 0.2035 0.2084 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84405683
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405103.65930501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65223351
PAW double counting = 62206.73933410 -60583.55374969
entropy T*S EENTRO = -0.00159903
eigenvalues EBANDS = -2318.50953627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87898871 eV
energy without entropy = -410.87738968 energy(sigma->0) = -410.87845570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16892
total energy-change (2. order) :-0.1545774E+01 (-0.9559752E-01)
number of electron 674.0000011 magnetization 17.6867890
augmentation part 200.0533611 magnetization 10.9750046
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.061611 electrons x Angstroem
Tr[quadrupol] -14321.353238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 2.351109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54602E+00 rms(broyden)= 0.54600E+00
rms(prec ) = 0.58374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
10.3705 2.2833 2.0242 2.0242 1.6490 1.6490 1.0156 1.0156 0.7451 0.7451
0.6355 0.6355 0.5241 0.4733 0.4733 0.1073 0.2804 0.2804 0.3239 0.3033
0.2496 0.2439 0.2038 0.2012 0.1957 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00333559
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405060.31282137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61972995
PAW double counting = 62002.60615685 -60378.72006871
entropy T*S EENTRO = -0.02447690
eigenvalues EBANDS = -2364.20619495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42476269 eV
energy without entropy = -412.40028579 energy(sigma->0) = -412.41660372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16234
total energy-change (2. order) :-0.6506090E+00 (-0.3821571E-01)
number of electron 674.0000011 magnetization 9.3667408
augmentation part 200.0325640 magnetization 5.7011581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.083904 electrons x Angstroem
Tr[quadrupol] -14320.362587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 2.450783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57518E+00 rms(broyden)= 0.57516E+00
rms(prec ) = 0.59235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
14.5995 2.1241 2.1241 2.2276 1.6967 1.6967 1.0880 1.0880 0.7922 0.7922
0.6136 0.6136 0.5930 0.5047 0.5047 0.1073 0.2804 0.2804 0.3555 0.3127
0.2752 0.2522 0.2427 0.2037 0.2012 0.1897 0.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10291479
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -405020.08448680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65662838
PAW double counting = 61917.10981632 -60293.44998060
entropy T*S EENTRO = -0.02080185
eigenvalues EBANDS = -2403.99903874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07537166 eV
energy without entropy = -413.05456980 energy(sigma->0) = -413.06843770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15878
total energy-change (2. order) :-0.1264217E+01 (-0.2990746E-01)
number of electron 674.0000011 magnetization 6.2606530
augmentation part 200.0890180 magnetization 4.7990478
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.129831 electrons x Angstroem
Tr[quadrupol] -14319.217341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 3.404933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39419E+00 rms(broyden)= 0.39417E+00
rms(prec ) = 0.41534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
16.2021 2.1204 2.1204 2.1770 1.6773 1.6773 1.1319 1.1319 0.7722 0.7722
0.6067 0.6067 0.6021 0.5203 0.5203 0.1073 0.3634 0.2804 0.2804 0.3146
0.2656 0.2656 0.2436 0.2311 0.2035 0.2012 0.1554 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05677741
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404970.10736627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00140078
PAW double counting = 61898.08698988 -60275.23160291
entropy T*S EENTRO = 0.01504277
eigenvalues EBANDS = -2453.77040672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33958820 eV
energy without entropy = -414.35463097 energy(sigma->0) = -414.34460246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13310
total energy-change (2. order) :-0.9301772E+00 (-0.4915712E-02)
number of electron 674.0000011 magnetization 5.6972344
augmentation part 200.1309229 magnetization 4.6533416
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.148410 electrons x Angstroem
Tr[quadrupol] -14318.738643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction 2.563783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27762E+00 rms(broyden)= 0.27761E+00
rms(prec ) = 0.30354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
16.4071 2.1335 2.1335 2.1602 1.6662 1.6662 1.1445 1.1445 0.7592 0.7592
0.6075 0.6075 0.6024 0.5180 0.5180 0.3578 0.2804 0.2804 0.1073 0.3127
0.2544 0.2544 0.2429 0.2040 0.2040 0.2040 0.2010 0.1553 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21547629
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404950.51724099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90890377
PAW double counting = 61908.75714371 -60286.32326860
entropy T*S EENTRO = 0.01139581
eigenvalues EBANDS = -2471.93175224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26976541 eV
energy without entropy = -415.28116122 energy(sigma->0) = -415.27356401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.1597765E+00 (-0.4200112E-03)
number of electron 674.0000011 magnetization 5.5950721
augmentation part 200.1433295 magnetization 4.6417961
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.149596 electrons x Angstroem
Tr[quadrupol] -14318.592372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction 2.137929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24563E+00 rms(broyden)= 0.24563E+00
rms(prec ) = 0.27064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
16.9386 2.2750 2.2750 2.0708 1.6703 1.6703 1.1673 1.1673 0.7386 0.7386
0.6681 0.6681 0.6711 0.6711 0.5924 0.5232 0.5232 0.1073 0.3522 0.2804
0.2804 0.3116 0.2809 0.2506 0.2426 0.2037 0.2012 0.1905 0.1554 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78961250
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404945.00366769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70144852
PAW double counting = 61922.00028731 -60299.73656239
entropy T*S EENTRO = 0.00933535
eigenvalues EBANDS = -2476.79957233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42954188 eV
energy without entropy = -415.43887723 energy(sigma->0) = -415.43265366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.3108515E+00 (-0.9484380E-03)
number of electron 674.0000011 magnetization 4.8229928
augmentation part 200.1668409 magnetization 3.9376036
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.145181 electrons x Angstroem
Tr[quadrupol] -14318.266960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction 1.641667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21599E+00 rms(broyden)= 0.21599E+00
rms(prec ) = 0.23413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
18.8455 2.2466 2.2466 1.9500 1.9500 1.6647 1.2392 1.2392 0.9997 0.9997
0.7250 0.7250 0.6020 0.6020 0.5974 0.5517 0.5517 0.1073 0.3709 0.2804
0.2804 0.3349 0.3077 0.2781 0.2495 0.2425 0.2037 0.2012 0.1896 0.1553
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29338855
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404934.13749347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30784208
PAW double counting = 61965.24533475 -60343.40057837
entropy T*S EENTRO = 0.00884587
eigenvalues EBANDS = -2486.66730964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74039336 eV
energy without entropy = -415.74923923 energy(sigma->0) = -415.74334198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) :-0.5137922E+00 (-0.3051851E-02)
number of electron 674.0000011 magnetization 3.5657744
augmentation part 200.2160632 magnetization 2.8392304
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.144884 electrons x Angstroem
Tr[quadrupol] -14317.449798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction 0.773748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14601E+00 rms(broyden)= 0.14601E+00
rms(prec ) = 0.15148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
20.6582 2.0982 2.0982 2.2414 2.2414 1.3484 1.3484 1.4426 1.0641 1.0641
0.7828 0.7828 0.6001 0.6001 0.6221 0.5307 0.5307 0.5331 0.1073 0.2804
0.2804 0.3524 0.3066 0.3066 0.2674 0.2495 0.2425 0.2037 0.2012 0.1896
0.1553 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42547115
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404907.03344042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57155951
PAW double counting = 62034.23880050 -60413.16905260
entropy T*S EENTRO = 0.00614043
eigenvalues EBANDS = -2511.90324100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25418560 eV
energy without entropy = -416.26032602 energy(sigma->0) = -416.25623241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.2407971E+00 (-0.1293816E-02)
number of electron 674.0000011 magnetization 2.9069982
augmentation part 200.2365984 magnetization 2.4037883
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.153308 electrons x Angstroem
Tr[quadrupol] -14316.928815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction -0.553511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10288E+00 rms(broyden)= 0.10288E+00
rms(prec ) = 0.10713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
21.3181 2.3020 2.3020 2.0140 2.0140 1.4474 1.4474 1.4535 1.0903 1.0903
0.8262 0.8262 0.6058 0.6058 0.6431 0.5259 0.5259 0.5139 0.4201 0.1073
0.2804 0.2804 0.3500 0.3108 0.2860 0.2636 0.2496 0.2427 0.2037 0.2012
0.1897 0.1553 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09813959
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404890.60860358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20997406
PAW double counting = 62035.18797215 -60414.23189905
entropy T*S EENTRO = 0.00279777
eigenvalues EBANDS = -2526.76294049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49498272 eV
energy without entropy = -416.49778049 energy(sigma->0) = -416.49591531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.1045831E+00 (-0.5795914E-03)
number of electron 674.0000011 magnetization 2.3129404
augmentation part 200.2410032 magnetization 1.9396761
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.178051 electrons x Angstroem
Tr[quadrupol] -14317.001767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction 6.263263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92879E-01 rms(broyden)= 0.92878E-01
rms(prec ) = 0.10225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
21.7604 2.3038 2.3038 1.9138 1.9138 1.5179 1.5179 1.5813 1.0900 1.0900
0.8688 0.8688 0.6104 0.6104 0.6605 0.5382 0.5382 0.5301 0.5301 0.1073
0.3521 0.2804 0.2804 0.3135 0.2940 0.2740 0.2498 0.2426 0.2012 0.2037
0.2283 0.1897 0.1553 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91467367
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404881.02117449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06383475
PAW double counting = 62032.33568376 -60411.32293680
entropy T*S EENTRO = 0.00120676
eigenvalues EBANDS = -2543.18043027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59956578 eV
energy without entropy = -416.60077254 energy(sigma->0) = -416.59996803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11014
total energy-change (2. order) :-0.6472953E-01 (-0.5409564E-03)
number of electron 674.0000011 magnetization 1.5053736
augmentation part 200.2399752 magnetization 1.2501486
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.193422 electrons x Angstroem
Tr[quadrupol] -14316.866579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction 10.266550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86312E-01 rms(broyden)= 0.86310E-01
rms(prec ) = 0.94353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
22.3060 2.3857 2.3857 1.8739 1.8739 1.9577 1.4698 1.4698 0.9868 0.9868
0.9291 0.9291 0.6811 0.6217 0.6217 0.6181 0.6181 0.5630 0.5630 0.1073
0.2804 0.2804 0.3781 0.3542 0.3088 0.2907 0.2637 0.2496 0.2425 0.2037
0.2012 0.1553 0.1896 0.1675 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.91779333
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404871.61706142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97438398
PAW double counting = 62028.35395086 -60407.22875066
entropy T*S EENTRO = -0.00023608
eigenvalues EBANDS = -2556.67395217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66429531 eV
energy without entropy = -416.66405923 energy(sigma->0) = -416.66421661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.9382947E-01 (-0.9440309E-03)
number of electron 674.0000011 magnetization 0.7211079
augmentation part 200.2351379 magnetization 0.6283620
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.191096 electrons x Angstroem
Tr[quadrupol] -14316.439551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001068 eV
added-field ion interaction 11.283428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69926E-01 rms(broyden)= 0.69924E-01
rms(prec ) = 0.75634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
23.1763 2.5591 2.4963 2.4963 1.9052 1.9052 1.3739 1.3739 1.1399 1.0257
1.0257 0.7860 0.7860 0.7335 0.7050 0.6113 0.6113 0.5378 0.5378 0.4922
0.1073 0.2804 0.2804 0.3544 0.3094 0.3094 0.2768 0.2573 0.2500 0.2426
0.2037 0.2012 0.1896 0.1553 0.1677 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.93469756
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404858.02499538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85982194
PAW double counting = 62023.12898363 -60401.82003743
entropy T*S EENTRO = -0.00134017
eigenvalues EBANDS = -2571.44483177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75812478 eV
energy without entropy = -416.75678461 energy(sigma->0) = -416.75767806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.9921883E-01 (-0.9136180E-03)
number of electron 674.0000011 magnetization 0.3769597
augmentation part 200.2329384 magnetization 0.4409571
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.185352 electrons x Angstroem
Tr[quadrupol] -14315.986193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction 10.944261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63754E-01 rms(broyden)= 0.63753E-01
rms(prec ) = 0.77032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
23.6200 3.2055 2.4666 2.4666 1.9160 1.9160 1.3220 1.3220 1.2555 1.1056
1.1056 0.8084 0.8084 0.7254 0.7254 0.6126 0.6126 0.5383 0.5383 0.5266
0.1073 0.3790 0.2804 0.2804 0.3519 0.3058 0.3058 0.2720 0.2428 0.2491
0.2527 0.2012 0.2037 0.1896 0.1553 0.1676 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59559343
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404844.94580252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74846685
PAW double counting = 62015.08710929 -60393.59179280
entropy T*S EENTRO = -0.00154999
eigenvalues EBANDS = -2584.35894471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85734361 eV
energy without entropy = -416.85579362 energy(sigma->0) = -416.85682695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.3010108E-01 (-0.6595496E-03)
number of electron 674.0000011 magnetization 0.3081096
augmentation part 200.2305311 magnetization 0.4236251
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.182494 electrons x Angstroem
Tr[quadrupol] -14315.669168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction 10.231040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50720E-01 rms(broyden)= 0.50719E-01
rms(prec ) = 0.55477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
23.7011 3.9789 2.3617 2.3617 1.9155 1.9155 1.6238 1.3262 1.3262 1.1004
1.1004 0.8563 0.8563 0.7614 0.7614 0.6099 0.6099 0.5450 0.5450 0.5771
0.5627 0.1073 0.2804 0.2804 0.3529 0.3411 0.3106 0.2938 0.2685 0.2425
0.2493 0.2469 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88240336
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404836.03586539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71914570
PAW double counting = 62010.18585474 -60388.54471721
entropy T*S EENTRO = -0.00059359
eigenvalues EBANDS = -2592.70324914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88744469 eV
energy without entropy = -416.88685109 energy(sigma->0) = -416.88724682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.3875801E-01 (-0.4702582E-03)
number of electron 674.0000011 magnetization 0.0725249
augmentation part 200.2273722 magnetization 0.1632832
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.179738 electrons x Angstroem
Tr[quadrupol] -14315.443510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000945 eV
added-field ion interaction 9.540263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50544E-01 rms(broyden)= 0.50543E-01
rms(prec ) = 0.53352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
23.7861 4.5880 1.9209 1.9209 2.1501 2.1501 1.9582 1.3686 1.3686 1.0550
1.0550 0.9138 0.9138 0.8235 0.8235 0.6094 0.6094 0.6103 0.5384 0.5384
0.5506 0.4398 0.1073 0.2804 0.2804 0.3635 0.3368 0.3061 0.2984 0.2671
0.2493 0.2427 0.2458 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.19165563
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404830.17702578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67346182
PAW double counting = 62014.05404897 -60392.42908934
entropy T*S EENTRO = -0.00083138
eigenvalues EBANDS = -2597.84799948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92620270 eV
energy without entropy = -416.92537132 energy(sigma->0) = -416.92592557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.5556610E-01 (-0.2630908E-03)
number of electron 674.0000011 magnetization -0.2252134
augmentation part 200.2280845 magnetization -0.1142266
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.173920 electrons x Angstroem
Tr[quadrupol] -14315.307764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000885 eV
added-field ion interaction 8.712538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35842E-01 rms(broyden)= 0.35841E-01
rms(prec ) = 0.37539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
23.9450 5.2945 2.3286 2.3286 1.9139 1.9139 2.0479 1.3639 1.3639 1.0213
1.0213 1.0582 1.0582 0.8234 0.8234 0.6108 0.6108 0.6682 0.5377 0.5377
0.5506 0.5506 0.1073 0.2804 0.2804 0.3704 0.3528 0.3103 0.3080 0.2889
0.2659 0.2493 0.2426 0.2452 0.2037 0.2012 0.1896 0.1553 0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36399107
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404826.76075235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60211841
PAW double counting = 62012.70759401 -60391.14991075
entropy T*S EENTRO = -0.00061831
eigenvalues EBANDS = -2600.35376774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98176881 eV
energy without entropy = -416.98115050 energy(sigma->0) = -416.98156270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12120
total energy-change (2. order) :-0.9036653E-01 (-0.6944306E-03)
number of electron 674.0000011 magnetization -0.3513944
augmentation part 200.2362786 magnetization -0.2062880
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.158181 electrons x Angstroem
Tr[quadrupol] -14315.080319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction 7.452143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34693E-01 rms(broyden)= 0.34691E-01
rms(prec ) = 0.39054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
24.1236 6.2279 2.4467 2.4467 2.1534 1.9104 1.9104 1.3594 1.3594 1.1489
1.1489 0.9979 0.9979 0.8160 0.8160 0.6123 0.6123 0.6573 0.5955 0.5955
0.5396 0.5396 0.5098 0.1073 0.2804 0.2804 0.3680 0.3474 0.3113 0.2948
0.2817 0.2635 0.2494 0.2428 0.2445 0.2037 0.2012 0.1896 0.1553 0.1675
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10374833
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404820.67693764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49978184
PAW double counting = 62010.05421522 -60388.55793429
entropy T*S EENTRO = -0.00042178
eigenvalues EBANDS = -2605.10416386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07213533 eV
energy without entropy = -417.07171356 energy(sigma->0) = -417.07199474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) :-0.4380932E-01 (-0.4192171E-03)
number of electron 674.0000011 magnetization -0.2886711
augmentation part 200.2367060 magnetization -0.1370094
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.144818 electrons x Angstroem
Tr[quadrupol] -14314.907173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction 5.958409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30143E-01 rms(broyden)= 0.30142E-01
rms(prec ) = 0.34966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
24.3093 8.5438 2.5853 2.3448 2.3448 1.9099 1.9099 1.3482 1.3482 1.2851
1.2851 1.0291 1.0291 0.8297 0.8297 0.7192 0.7192 0.6135 0.6135 0.6372
0.5395 0.5395 0.5340 0.1073 0.3801 0.2804 0.2804 0.3559 0.3215 0.3009
0.3009 0.2672 0.2012 0.2037 0.2498 0.2498 0.2421 0.2421 0.1896 0.1553
0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61013284
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.29079161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46151289
PAW double counting = 62009.99739729 -60388.49035484
entropy T*S EENTRO = -0.00004488
eigenvalues EBANDS = -2607.01337319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11594465 eV
energy without entropy = -417.11589978 energy(sigma->0) = -417.11592969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12213
total energy-change (2. order) :-0.9280174E-01 (-0.5881993E-03)
number of electron 674.0000011 magnetization -0.2057857
augmentation part 200.2330569 magnetization -0.0980609
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.132047 electrons x Angstroem
Tr[quadrupol] -14314.812437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction 5.038979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22274E-01 rms(broyden)= 0.22273E-01
rms(prec ) = 0.23902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
24.2942 9.3491 2.6010 2.3782 2.3782 1.9096 1.9096 1.3326 1.3326 1.3408
1.3408 1.0347 1.0347 0.8344 0.8344 0.7256 0.7256 0.6129 0.6129 0.6515
0.5373 0.5373 0.5020 0.5020 0.1073 0.2804 0.2804 0.3676 0.3590 0.3116
0.3060 0.2960 0.2666 0.2012 0.2037 0.2484 0.2484 0.2415 0.2415 0.1896
0.1553 0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69080640
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404815.82360741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38825598
PAW double counting = 62011.93022847 -60390.40090757
entropy T*S EENTRO = -0.00007363
eigenvalues EBANDS = -2607.60302549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20874639 eV
energy without entropy = -417.20867276 energy(sigma->0) = -417.20872185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.3933042E-01 (-0.8512898E-04)
number of electron 674.0000011 magnetization -0.1249988
augmentation part 200.2316958 magnetization -0.0478451
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.126153 electrons x Angstroem
Tr[quadrupol] -14314.799797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 4.437649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16000E-01 rms(broyden)= 0.16000E-01
rms(prec ) = 0.17099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
24.2649 9.7142 2.5270 2.5270 2.4366 1.9101 1.9101 1.3297 1.3297 1.3980
1.3980 1.0116 1.0116 0.8251 0.8251 0.7431 0.7431 0.6134 0.6134 0.7052
0.5367 0.5367 0.5621 0.5621 0.4367 0.1073 0.2804 0.2804 0.3610 0.3429
0.3120 0.2968 0.2968 0.2664 0.2012 0.2037 0.2490 0.2470 0.2424 0.2384
0.1896 0.1553 0.1675 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08952145
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404816.11756556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35056031
PAW double counting = 62012.75541992 -60391.24599068
entropy T*S EENTRO = -0.00018491
eigenvalues EBANDS = -2606.68941421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24807682 eV
energy without entropy = -417.24789191 energy(sigma->0) = -417.24801518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.3470515E-01 (-0.6402742E-04)
number of electron 674.0000011 magnetization -0.0307836
augmentation part 200.2328124 magnetization 0.0190167
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.120244 electrons x Angstroem
Tr[quadrupol] -14314.792285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction 3.871050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89739E-02 rms(broyden)= 0.89734E-02
rms(prec ) = 0.93552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
24.3190 10.4489 2.6388 2.3024 2.3024 1.8287 1.8287 1.5425 1.5425 0.8347
0.8347 0.8158 0.8158 0.7223 0.7223 0.6614 0.6614 0.5258 0.5258 0.5201
0.4042 0.4042 0.1349 0.3583 0.1560 0.3331 0.3090 0.3090 0.3016 0.1677
0.1661 0.1897 0.2010 0.2045 0.2788 0.2661 0.2369 0.2410 0.2492 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52296494
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404816.50437739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31270739
PAW double counting = 62013.33397135 -60391.85809691
entropy T*S EENTRO = -0.00042646
eigenvalues EBANDS = -2605.69910173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28278196 eV
energy without entropy = -417.28235550 energy(sigma->0) = -417.28263981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.4042326E-01 (-0.6358767E-04)
number of electron 674.0000011 magnetization 0.0169612
augmentation part 200.2336984 magnetization 0.0370448
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.113608 electrons x Angstroem
Tr[quadrupol] -14314.788509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 3.657400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69205E-02 rms(broyden)= 0.69200E-02
rms(prec ) = 0.80641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
24.2713 11.0728 2.5917 2.5917 2.4537 1.8294 1.8294 1.5678 1.5678 0.8410
0.8410 0.8704 0.8704 0.7607 0.7607 0.6765 0.6765 0.5254 0.5254 0.5403
0.4321 0.4006 0.1351 0.3861 0.3570 0.3330 0.1562 0.1678 0.1661 0.3063
0.3063 0.2983 0.1897 0.2010 0.2045 0.2697 0.2641 0.2361 0.2492 0.2413
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30936027
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404816.69320157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27169963
PAW double counting = 62014.30522855 -60392.84798683
entropy T*S EENTRO = -0.00055137
eigenvalues EBANDS = -2605.27733075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32320522 eV
energy without entropy = -417.32265385 energy(sigma->0) = -417.32302143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.2237114E-01 (-0.2879044E-04)
number of electron 674.0000011 magnetization 0.0181201
augmentation part 200.2349163 magnetization 0.0210100
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.108479 electrons x Angstroem
Tr[quadrupol] -14314.772503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 3.168610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48946E-02 rms(broyden)= 0.48943E-02
rms(prec ) = 0.57561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
24.2372 11.4995 2.9600 2.4720 2.4720 1.8304 1.8304 1.5545 1.5545 1.2434
0.8245 0.8245 0.8183 0.8183 0.6943 0.6943 0.6546 0.6546 0.5244 0.5244
0.5345 0.3980 0.3980 0.1345 0.3571 0.3475 0.3086 0.3086 0.2975 0.2975
0.1561 0.1678 0.1661 0.1897 0.2011 0.2044 0.2673 0.2623 0.2362 0.2489
0.2416 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82060335
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404816.91075932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25153903
PAW double counting = 62013.94826368 -60392.48826636
entropy T*S EENTRO = -0.00055418
eigenvalues EBANDS = -2604.57597941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34557636 eV
energy without entropy = -417.34502218 energy(sigma->0) = -417.34539164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8964
total energy-change (2. order) :-0.7466210E-02 (-0.8720800E-05)
number of electron 674.0000011 magnetization -0.0055769
augmentation part 200.2355951 magnetization -0.0055381
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.105917 electrons x Angstroem
Tr[quadrupol] -14314.755819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction 2.777768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38875E-02 rms(broyden)= 0.38873E-02
rms(prec ) = 0.44439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
24.2357 11.7115 3.0098 2.5411 2.5411 1.8320 1.8320 1.5507 1.5507 1.4468
0.8365 0.8365 0.8618 0.8618 0.7138 0.7138 0.6727 0.6727 0.5232 0.5232
0.5549 0.4376 0.1331 0.3848 0.3848 0.3569 0.1564 0.1677 0.1660 0.3282
0.3135 0.3026 0.3026 0.1897 0.2041 0.2011 0.2865 0.2668 0.2352 0.2416
0.2452 0.2506 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42977718
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.01003228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24471863
PAW double counting = 62013.72315097 -60392.25995221
entropy T*S EENTRO = -0.00054211
eigenvalues EBANDS = -2604.08973959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35304257 eV
energy without entropy = -417.35250046 energy(sigma->0) = -417.35286187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8168
total energy-change (2. order) :-0.3644230E-02 (-0.4421558E-05)
number of electron 674.0000011 magnetization -0.0092414
augmentation part 200.2360305 magnetization -0.0053267
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.104054 electrons x Angstroem
Tr[quadrupol] -14314.755138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction 2.728909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26204E-02 rms(broyden)= 0.26201E-02
rms(prec ) = 0.30199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
24.2261 11.8051 2.9893 2.9893 1.8329 1.8329 2.1041 1.5554 1.5554 1.5927
1.1106 0.8375 0.8375 0.7405 0.7405 0.7367 0.7367 0.6618 0.6618 0.5203
0.5203 0.5134 0.1327 0.3844 0.3844 0.3882 0.3570 0.1565 0.1677 0.1660
0.3240 0.3133 0.3153 0.2995 0.1897 0.2040 0.2010 0.2786 0.2659 0.2350
0.2419 0.2488 0.2482 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38092980
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.14082047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24066738
PAW double counting = 62013.65940442 -60392.19867151
entropy T*S EENTRO = -0.00051867
eigenvalues EBANDS = -2603.90725461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35668680 eV
energy without entropy = -417.35616813 energy(sigma->0) = -417.35651391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7383
total energy-change (2. order) :-0.1383784E-02 (-0.2067547E-05)
number of electron 674.0000011 magnetization -0.0081710
augmentation part 200.2357677 magnetization -0.0033269
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.102535 electrons x Angstroem
Tr[quadrupol] -14314.742903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 2.383140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24303E-02 rms(broyden)= 0.24300E-02
rms(prec ) = 0.29607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
18.1108 11.6475 2.8400 2.3712 1.8263 1.8263 1.5713 1.5713 1.2964 1.2964
0.8271 0.8271 0.7843 0.7843 0.6698 0.6698 0.5160 0.5160 0.5206 0.4284
0.3963 0.3539 0.3539 0.3541 0.1490 0.1578 0.1658 0.1677 0.1900 0.2038
0.3206 0.3092 0.2972 0.2751 0.2655 0.2342 0.2407 0.2470 0.2470 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03516966
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.39292902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23968582
PAW double counting = 62013.97244985 -60392.51580517
entropy T*S EENTRO = -0.00052847
eigenvalues EBANDS = -2603.30569010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35807059 eV
energy without entropy = -417.35754211 energy(sigma->0) = -417.35789443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6929
total energy-change (2. order) :-0.7003609E-03 (-0.1429046E-05)
number of electron 674.0000011 magnetization -0.0088827
augmentation part 200.2353822 magnetization -0.0041171
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.101551 electrons x Angstroem
Tr[quadrupol] -14314.728401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction 2.057280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16321E-02 rms(broyden)= 0.16318E-02
rms(prec ) = 0.19722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
18.5606 11.8434 3.2943 2.3104 1.9804 1.9804 1.4681 1.4681 1.3105 1.3105
1.0708 0.9269 0.8172 0.8172 0.6572 0.6572 0.6152 0.5289 0.5289 0.4451
0.3954 0.3768 0.3514 0.3514 0.1472 0.1572 0.1658 0.1677 0.1898 0.2038
0.3290 0.3085 0.3085 0.2982 0.2737 0.2640 0.2340 0.2393 0.2472 0.2472
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70931651
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.59976626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24131658
PAW double counting = 62013.83668108 -60392.37465700
entropy T*S EENTRO = -0.00050039
eigenvalues EBANDS = -2602.78073831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35877095 eV
energy without entropy = -417.35827055 energy(sigma->0) = -417.35860415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7276
total energy-change (2. order) :-0.8547465E-03 (-0.1893198E-05)
number of electron 674.0000011 magnetization -0.0150626
augmentation part 200.2350646 magnetization -0.0108757
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.100318 electrons x Angstroem
Tr[quadrupol] -14314.654447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 0.535744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14093E-02 rms(broyden)= 0.14089E-02
rms(prec ) = 0.15178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
18.5512 11.8504 3.3974 2.3029 2.0248 2.0248 1.6217 1.6217 1.2079 1.2079
1.2187 0.8168 0.8168 0.8878 0.6876 0.6562 0.6562 0.5297 0.5297 0.4408
0.4162 0.3751 0.3538 0.3538 0.1463 0.3525 0.1574 0.1658 0.1677 0.1898
0.3266 0.2039 0.3089 0.2979 0.2275 0.2791 0.2655 0.2599 0.2362 0.2463
0.2463 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18778770
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.83923228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24149959
PAW double counting = 62013.80867688 -60392.34771003
entropy T*S EENTRO = -0.00050891
eigenvalues EBANDS = -2601.01971549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35962569 eV
energy without entropy = -417.35911678 energy(sigma->0) = -417.35945606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6596
total energy-change (2. order) :-0.3005466E-03 (-0.5699341E-06)
number of electron 674.0000011 magnetization -0.0156920
augmentation part 200.2349900 magnetization -0.0104917
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.099895 electrons x Angstroem
Tr[quadrupol] -14314.623480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -0.062616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12843E-02 rms(broyden)= 0.12839E-02
rms(prec ) = 0.13228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
18.3800 11.8556 3.6253 2.3097 2.1630 2.1630 1.6338 1.6338 1.3894 1.2326
1.2326 0.8151 0.8151 0.8526 0.8526 0.6540 0.6540 0.5207 0.5207 0.5511
0.4360 0.4001 0.3745 0.3556 0.3556 0.1466 0.1572 0.1658 0.1677 0.1891
0.1961 0.2029 0.3266 0.3193 0.3019 0.3019 0.2758 0.2645 0.2352 0.2549
0.2467 0.2467 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58942989
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.93133688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24150179
PAW double counting = 62013.63898020 -60392.17838242
entropy T*S EENTRO = -0.00049864
eigenvalues EBANDS = -2600.32919702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35992624 eV
energy without entropy = -417.35942759 energy(sigma->0) = -417.35976002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5177
total energy-change (2. order) :-0.3011183E-03 (-0.3822720E-06)
number of electron 674.0000011 magnetization -0.0120584
augmentation part 200.2350060 magnetization -0.0065436
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.099423 electrons x Angstroem
Tr[quadrupol] -14314.605536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -0.358961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10360E-02 rms(broyden)= 0.10355E-02
rms(prec ) = 0.10552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
18.3649 11.8627 3.8296 2.3604 2.2149 2.2149 1.4412 1.4412 1.4033 1.4033
1.4919 0.8147 0.8147 0.9413 0.9063 0.6519 0.6519 0.5895 0.5220 0.5220
0.4497 0.4497 0.3964 0.3677 0.3511 0.3511 0.1467 0.1564 0.1658 0.1678
0.1846 0.1906 0.2034 0.3265 0.3169 0.2967 0.2967 0.2749 0.2643 0.2352
0.2546 0.2465 0.2465 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29308775
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404817.96659870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24129528
PAW double counting = 62013.63006552 -60392.17038666
entropy T*S EENTRO = -0.00050418
eigenvalues EBANDS = -2599.99676321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36022736 eV
energy without entropy = -417.35972318 energy(sigma->0) = -417.36005930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5782
total energy-change (2. order) :-0.2033294E-03 (-0.3390237E-06)
number of electron 674.0000011 magnetization -0.0089578
augmentation part 200.2348916 magnetization -0.0042264
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.097361 electrons x Angstroem
Tr[quadrupol] -14314.854656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction 4.586803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17801E-02 rms(broyden)= 0.17798E-02
rms(prec ) = 0.24823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
11.3521 8.9509 3.3899 2.3432 1.6891 1.6891 2.0694 1.7482 1.7482 1.0824
0.9797 0.8115 0.8115 0.7701 0.5615 0.5615 0.0702 0.5847 0.5231 0.5231
0.4113 0.4113 0.1535 0.1676 0.1659 0.1877 0.1909 0.3586 0.3586 0.3616
0.3150 0.3024 0.3024 0.2880 0.2753 0.2625 0.2328 0.2375 0.2458 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23886351
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404818.00867299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24135458
PAW double counting = 62013.63611378 -60392.17682092
entropy T*S EENTRO = -0.00051388
eigenvalues EBANDS = -2604.90033162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36043069 eV
energy without entropy = -417.35991681 energy(sigma->0) = -417.36025939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4414
total energy-change (2. order) :-0.3540183E-04 (-0.1880507E-06)
number of electron 674.0000011 magnetization -0.0073702
augmentation part 200.2348666 magnetization -0.0036869
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.096397 electrons x Angstroem
Tr[quadrupol] -14314.971730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 6.842302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16925E-02 rms(broyden)= 0.16922E-02
rms(prec ) = 0.24052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
11.3996 8.9041 3.5210 2.2663 2.0969 2.0969 1.6748 1.6748 1.5832 1.1067
0.9902 0.8277 0.8277 0.7663 0.5696 0.5696 0.5900 0.5311 0.5018 0.5018
0.0644 0.4163 0.3793 0.3793 0.3609 0.3499 0.1545 0.1678 0.1659 0.1851
0.1897 0.3112 0.3112 0.2873 0.2805 0.2751 0.2625 0.2295 0.2357 0.2456
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49436785
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404818.04825328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24155185
PAW double counting = 62013.61638471 -60392.15693199
entropy T*S EENTRO = -0.00051592
eigenvalues EBANDS = -2607.11664615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36046609 eV
energy without entropy = -417.35995017 energy(sigma->0) = -417.36029412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.8110743E-05 (-0.4469068E-07)
number of electron 674.0000011 magnetization -0.0073702
augmentation part 200.2348666 magnetization -0.0036869
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.096131 electrons x Angstroem
Tr[quadrupol] -14315.016031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 7.683849 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33591683
Ewald energy TEWEN = 354968.65894354
-Hartree energ DENC = -404818.06585513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24166231
PAW double counting = 62013.61967073 -60392.16026678
entropy T*S EENTRO = -0.00051412
eigenvalues EBANDS = -2607.94066490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36047420 eV
energy without entropy = -417.35996008 energy(sigma->0) = -417.36030283
--------------------------------------------------------------------------------------------------------
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 -73.9677 2 -73.9578 3 -73.9646 4 -73.9708 5 -73.9627
6 -73.9575 7 -73.9604 8 -73.9570 9 -73.9779 10 -73.9585
11 -73.9695 12 -73.9549 13 -73.9709 14 -73.9745 15 -73.9711
16 -73.9632 17 -74.4869 18 -74.4935 19 -74.4723 20 -74.4783
21 -74.4823 22 -74.4822 23 -74.4704 24 -74.4924 25 -74.4760
26 -74.4780 27 -74.4849 28 -74.4818 29 -74.4923 30 -74.4935
31 -74.4906 32 -74.4810 33 -74.4883 34 -74.4752 35 -74.5023
36 -74.4860 37 -74.4842 38 -74.4748 39 -74.4793 40 -74.4892
41 -74.4717 42 -74.4701 43 -74.4777 44 -74.4675 45 -74.4650
46 -74.4812 47 -74.5271 48 -74.4734 49 -73.9494 50 -73.9698
51 -73.9989 52 -73.9865 53 -74.1451 54 -73.9311 55 -73.9706
56 -73.9815 57 -73.9823 58 -73.9605 59 -73.9780 60 -73.9594
61 -73.9799 62 -73.9928 63 -73.9432 64 -73.9803 65 -40.0836
66 -39.7972 67 -39.5851 68 -40.4009 69 -76.9436 70 -76.8121
71 -76.8808 72 -75.6319 73 -94.7769
E-fermi : -0.3151 XC(G=0): -5.0892 alpha+bet : -5.3724
Fermi energy: -0.3150829264
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6823 1.00000
2 -21.2182 1.00000
3 -21.0485 1.00000
4 -20.6243 1.00000
5 -12.3763 1.00000
6 -9.9443 1.00000
7 -9.9046 1.00000
8 -9.0327 1.00000
9 -8.5586 1.00000
10 -8.0832 1.00000
11 -8.0765 1.00000
12 -8.0739 1.00000
13 -8.0730 1.00000
14 -8.0700 1.00000
15 -8.0661 1.00000
16 -7.4907 1.00000
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21 -7.1401 1.00000
22 -7.0818 1.00000
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24 -7.0009 1.00000
25 -6.9985 1.00000
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280 -1.5434 1.00000
281 -1.5430 1.00000
282 -1.5308 1.00000
283 -1.5271 1.00000
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285 -1.5128 1.00000
286 -1.5036 1.00000
287 -1.4917 1.00000
288 -1.3888 1.00000
289 -1.3815 1.00000
290 -1.3756 1.00000
291 -1.3724 1.00000
292 -1.3638 1.00000
293 -1.3608 1.00000
294 -1.3469 1.00000
295 -1.2650 1.00000
296 -1.2594 1.00000
297 -1.2535 1.00000
298 -1.0909 1.00000
299 -1.0647 1.00000
300 -1.0520 1.00000
301 -0.8652 1.00000
302 -0.8557 1.00000
303 -0.8508 1.00000
304 -0.8475 1.00000
305 -0.8451 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| 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) -37.76346
E6 (eV) : -19.9713
E8 (eV) : -17.7922
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390384.19015390067.20848************ -237.85159 -223.90645 -7.34348
Hartree400638.87160400347.33174************ -175.74244 -180.40728 29.41674
E(xc) -2991.75425 -2991.64032 -3009.80482 -0.24040 -0.18578 -0.16356
Local ************************809498.12807 400.78876 406.20995 -29.02069
n-local 307.03045 301.22882 242.21398 0.98161 2.33101 1.70203
augment 3337.61553 3338.87681 3449.06937 0.30338 -1.40812 -0.52907
Kinetic 9882.46442 9865.76583 10141.29931 11.84833 -1.81982 6.01269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73899 -39.67022 -26.83519 0.02275 0.01832 -0.01497
-------------------------------------------------------------------------------------
Total -64.71495 -65.95326 -2.74590 0.11038 0.83183 0.05970
in kB -33.52603 -34.16755 -1.42253 0.05718 0.43094 0.03093
external pressure = -23.04 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.560E+00 0.121E+00 0.288E+04 0.544E+00 -.105E+00 -.287E+04 0.184E-01 -.139E-01 -.105E+01 -.640E-03 -.165E-03 -.301E-01
0.426E+00 0.436E+00 0.288E+04 -.426E+00 -.417E+00 -.288E+04 0.215E-02 -.172E-01 -.989E+00 -.165E-03 0.791E-03 -.302E-01
0.990E+00 -.358E+00 0.287E+04 -.943E+00 0.364E+00 -.287E+04 -.448E-01 -.134E-02 -.102E+01 -.668E-03 -.994E-03 -.301E-01
0.159E+01 -.587E-01 0.287E+04 -.158E+01 0.912E-01 -.287E+04 -.877E-02 -.299E-01 -.101E+01 -.853E-04 0.405E-03 -.308E-01
0.657E+00 0.278E+00 0.288E+04 -.662E+00 -.282E+00 -.287E+04 0.112E-02 0.817E-02 -.106E+01 -.148E-03 -.165E-02 -.296E-01
0.126E+01 0.182E+01 0.287E+04 -.123E+01 -.176E+01 -.287E+04 -.353E-01 -.628E-01 -.108E+01 -.425E-03 0.514E-03 -.297E-01
0.153E+00 0.131E+01 0.288E+04 -.116E+00 -.129E+01 -.287E+04 -.334E-01 -.150E-01 -.105E+01 -.119E-02 -.127E-02 -.293E-01
0.111E+01 0.463E+00 0.288E+04 -.112E+01 -.464E+00 -.288E+04 0.879E-02 -.280E-02 -.104E+01 -.896E-04 0.418E-03 -.294E-01
-.220E+00 -.700E+00 0.287E+04 0.239E+00 0.719E+00 -.287E+04 -.186E-01 -.160E-01 -.103E+01 -.183E-03 0.112E-02 -.307E-01
-.919E+00 -.134E+01 0.288E+04 0.876E+00 0.133E+01 -.288E+04 0.435E-01 0.131E-01 -.105E+01 0.624E-03 0.111E-03 -.303E-01
-.182E+01 -.869E-01 0.287E+04 0.180E+01 0.865E-01 -.287E+04 0.245E-01 0.136E-02 -.101E+01 0.435E-03 0.160E-02 -.301E-01
0.435E+00 -.149E+01 0.288E+04 -.425E+00 0.151E+01 -.288E+04 -.952E-02 -.688E-02 -.100E+01 0.672E-03 -.651E-03 -.304E-01
-.131E+01 0.988E+00 0.288E+04 0.131E+01 -.980E+00 -.287E+04 -.202E-02 -.798E-02 -.108E+01 -.230E-03 0.761E-03 -.291E-01
-.509E+00 0.303E+00 0.287E+04 0.522E+00 -.285E+00 -.287E+04 -.915E-02 -.156E-01 -.106E+01 0.446E-03 -.825E-03 -.292E-01
-.108E+01 0.708E-01 0.288E+04 0.106E+01 -.773E-01 -.287E+04 0.222E-01 0.637E-02 -.101E+01 0.735E-03 0.842E-03 -.294E-01
-.863E-01 -.618E+00 0.288E+04 0.662E-01 0.621E+00 -.288E+04 0.201E-01 0.244E-02 -.106E+01 0.897E-03 -.992E-03 -.296E-01
0.247E-01 -.172E+01 0.107E+04 -.340E-01 0.173E+01 -.107E+04 0.109E-01 -.198E-01 -.362E+00 -.168E-03 0.543E-03 -.102E+00
-.216E+01 0.656E+00 0.107E+04 0.214E+01 -.627E+00 -.107E+04 0.251E-01 -.347E-01 -.430E+00 -.132E-02 -.202E-02 -.101E+00
-.272E+01 -.219E+01 0.107E+04 0.269E+01 0.225E+01 -.107E+04 0.312E-01 -.503E-01 -.362E+00 -.705E-03 -.879E-03 -.101E+00
0.369E+01 0.656E+00 0.108E+04 -.368E+01 -.616E+00 -.108E+04 -.194E-01 -.428E-01 -.337E+00 0.195E-03 -.169E-02 -.102E+00
-.445E+00 0.122E+01 0.106E+04 0.422E+00 -.122E+01 -.106E+04 0.232E-01 0.254E-02 -.364E+00 0.792E-03 0.200E-02 -.102E+00
0.244E+01 0.343E+01 0.107E+04 -.243E+01 -.345E+01 -.107E+04 -.154E-01 0.175E-01 -.351E+00 0.898E-03 0.141E-03 -.101E+00
0.840E+00 -.166E+01 0.107E+04 -.823E+00 0.166E+01 -.107E+04 -.131E-01 0.157E-03 -.345E+00 0.171E-03 0.133E-02 -.101E+00
0.177E+01 0.234E+01 0.107E+04 -.171E+01 -.235E+01 -.107E+04 -.683E-01 0.196E-02 -.423E+00 -.629E-03 0.148E-03 -.101E+00
-.345E+01 0.929E+00 0.107E+04 0.342E+01 -.859E+00 -.107E+04 0.308E-01 -.714E-01 -.439E+00 -.371E-03 -.197E-02 -.101E+00
-.117E+00 -.578E+01 0.107E+04 0.133E+00 0.581E+01 -.107E+04 -.214E-01 -.347E-01 -.349E+00 0.773E-03 -.133E-02 -.102E+00
0.186E+01 0.102E+01 0.108E+04 -.185E+01 -.102E+01 -.108E+04 -.209E-01 -.946E-02 -.361E+00 0.148E-02 -.207E-02 -.102E+00
0.264E+01 -.530E+01 0.107E+04 -.262E+01 0.531E+01 -.107E+04 -.217E-01 -.101E-01 -.352E+00 0.105E-03 -.311E-04 -.103E+00
-.269E+01 0.384E+01 0.107E+04 0.271E+01 -.384E+01 -.107E+04 -.156E-01 -.186E-01 -.374E+00 -.991E-03 0.751E-03 -.101E+00
-.672E+00 0.746E+00 0.107E+04 0.663E+00 -.764E+00 -.106E+04 0.960E-02 0.683E-02 -.412E+00 -.569E-03 0.248E-02 -.102E+00
-.118E+01 0.500E+01 0.107E+04 0.112E+01 -.499E+01 -.107E+04 0.563E-01 -.132E-01 -.416E+00 0.717E-03 0.612E-03 -.101E+00
0.395E+00 -.243E+01 0.105E+04 -.373E+00 0.229E+01 -.105E+04 -.230E-01 0.128E+00 -.513E+00 -.381E-03 0.196E-02 -.102E+00
0.103E+02 0.181E+02 -.740E+03 -.102E+02 -.181E+02 0.740E+03 -.976E-01 -.428E-01 0.317E+00 0.191E-02 -.114E-02 -.104E+00
0.165E+02 -.457E+01 -.734E+03 -.165E+02 0.456E+01 0.734E+03 -.454E-02 -.901E-02 0.340E+00 0.623E-03 -.172E-02 -.104E+00
0.974E+01 0.998E+01 -.755E+03 -.981E+01 -.996E+01 0.754E+03 0.682E-01 -.243E-01 0.448E+00 -.532E-03 -.114E-02 -.104E+00
0.120E+01 -.310E+01 -.760E+03 -.123E+01 0.305E+01 0.760E+03 0.424E-01 0.433E-01 0.453E+00 -.174E-02 -.145E-02 -.102E+00
0.321E+01 0.143E+02 -.769E+03 -.317E+01 -.143E+02 0.769E+03 -.366E-01 -.262E-01 0.419E+00 0.323E-03 0.245E-02 -.103E+00
-.508E+01 -.663E+01 -.773E+03 0.507E+01 0.661E+01 0.773E+03 0.126E-01 0.134E-01 0.438E+00 -.813E-03 0.374E-03 -.102E+00
0.276E+01 0.498E+01 -.773E+03 -.277E+01 -.500E+01 0.773E+03 0.246E-02 0.166E-01 0.441E+00 0.761E-03 0.864E-03 -.102E+00
0.675E+01 -.587E+01 -.767E+03 -.673E+01 0.593E+01 0.767E+03 -.236E-01 -.724E-01 0.407E+00 -.694E-03 0.164E-02 -.103E+00
-.175E+02 -.662E+01 -.752E+03 0.174E+02 0.657E+01 0.752E+03 0.222E-01 0.442E-01 0.384E+00 -.102E-02 -.200E-02 -.102E+00
-.847E+01 0.154E+02 -.744E+03 0.857E+01 -.154E+02 0.744E+03 -.992E-01 -.335E-01 0.499E+00 0.245E-03 -.116E-03 -.103E+00
-.120E+01 -.692E+01 -.730E+03 0.114E+01 0.693E+01 0.730E+03 0.334E-01 -.156E-01 0.198E+00 0.215E-02 -.234E-02 -.103E+00
-.112E+02 0.675E+01 -.770E+03 0.112E+02 -.676E+01 0.770E+03 0.663E-01 -.771E-02 0.391E+00 -.167E-02 -.349E-03 -.102E+00
-.651E+01 -.186E+02 -.758E+03 0.652E+01 0.186E+02 0.758E+03 -.127E-01 0.681E-02 0.389E+00 0.660E-03 -.577E-03 -.102E+00
-.194E+01 -.224E+01 -.775E+03 0.191E+01 0.225E+01 0.775E+03 0.334E-01 -.182E-01 0.462E+00 -.303E-03 0.158E-02 -.102E+00
0.533E+01 -.221E+02 -.780E+03 -.532E+01 0.218E+02 0.780E+03 -.130E-01 0.251E+00 0.143E-02 0.840E-03 0.908E-03 -.102E+00
-.383E+01 0.696E+01 -.772E+03 0.386E+01 -.693E+01 0.772E+03 -.286E-01 -.515E-01 0.456E+00 -.790E-03 0.296E-02 -.102E+00
0.150E+02 0.602E+02 -.244E+04 -.146E+02 -.607E+02 0.244E+04 -.403E+00 0.453E+00 0.727E+00 0.181E-02 -.155E-02 -.323E-01
0.301E+02 0.593E+02 -.260E+04 -.300E+02 -.594E+02 0.260E+04 -.795E-01 0.995E-01 0.999E+00 0.850E-03 -.323E-03 -.302E-01
0.716E+02 0.546E+02 -.250E+04 -.721E+02 -.557E+02 0.250E+04 0.543E+00 0.106E+01 0.203E+01 -.487E-04 -.170E-02 -.324E-01
-.948E+01 0.723E+02 -.258E+04 0.950E+01 -.723E+02 0.258E+04 -.263E-01 -.505E-01 0.726E+00 0.109E-03 0.786E-03 -.301E-01
0.270E+02 -.864E+02 -.244E+04 -.264E+02 0.873E+02 0.243E+04 -.597E+00 -.979E+00 0.264E+01 0.951E-03 -.122E-04 -.296E-01
0.144E+02 -.241E+02 -.262E+04 -.145E+02 0.243E+02 0.262E+04 0.105E+00 -.208E+00 0.930E+00 -.637E-03 0.203E-02 -.282E-01
0.525E+02 -.233E+02 -.257E+04 -.531E+02 0.235E+02 0.256E+04 0.533E+00 -.251E+00 0.132E+01 -.159E-02 0.131E-03 -.299E-01
0.729E+01 0.825E+01 -.263E+04 -.734E+01 -.818E+01 0.263E+04 0.433E-01 -.925E-01 0.995E+00 -.577E-03 0.105E-02 -.286E-01
0.107E+02 0.126E+02 -.263E+04 -.107E+02 -.127E+02 0.263E+04 0.309E-01 0.125E+00 0.984E+00 -.270E-03 -.103E-03 -.293E-01
-.958E+01 0.131E+02 -.262E+04 0.942E+01 -.131E+02 0.261E+04 0.162E+00 -.109E-01 0.972E+00 -.188E-02 -.776E-03 -.294E-01
-.315E+02 0.197E+02 -.262E+04 0.314E+02 -.197E+02 0.262E+04 0.295E-01 -.140E-01 0.944E+00 -.698E-03 0.137E-02 -.296E-01
-.823E+02 0.249E+02 -.253E+04 0.823E+02 -.250E+02 0.253E+04 -.213E-02 0.114E+00 0.326E+00 0.171E-03 -.476E-03 -.303E-01
-.181E+02 -.325E+02 -.262E+04 0.181E+02 0.325E+02 0.262E+04 -.308E-02 0.382E-01 0.104E+01 0.441E-03 -.170E-03 -.290E-01
-.445E+02 -.786E+02 -.247E+04 0.448E+02 0.785E+02 0.247E+04 -.282E+00 0.122E+00 0.460E+00 0.172E-02 -.744E-03 -.310E-01
-.330E+01 -.600E+02 -.261E+04 0.347E+01 0.603E+02 0.261E+04 -.177E+00 -.244E+00 0.104E+01 0.774E-03 0.982E-03 -.288E-01
-.466E+02 -.300E+02 -.260E+04 0.465E+02 0.300E+02 0.260E+04 0.457E-01 0.108E-01 0.101E+01 -.108E-02 -.569E-03 -.289E-01
-.191E+02 0.321E+02 -.221E+03 0.192E+02 -.328E+02 0.215E+03 -.148E+00 0.376E+00 0.683E+01 0.165E-03 -.196E-03 0.255E-02
-.212E+02 0.307E+01 -.233E+03 0.217E+02 -.435E+01 0.228E+03 -.651E+00 0.158E+01 0.573E+01 0.204E-03 0.472E-05 0.234E-02
-.120E+02 0.449E+02 -.320E+03 0.164E+02 -.494E+02 0.324E+03 -.451E+01 0.467E+01 -.364E+01 0.148E-03 -.319E-03 0.297E-02
0.188E+02 -.878E+02 -.345E+03 -.187E+02 0.948E+02 0.349E+03 -.115E+00 -.718E+01 -.397E+01 -.182E-03 0.705E-03 0.328E-02
-.115E+03 -.263E+03 -.169E+04 0.119E+03 0.302E+03 0.169E+04 -.399E+01 -.385E+02 -.541E+01 0.114E-02 0.136E-02 0.167E-01
0.161E+03 -.214E+02 -.183E+04 -.186E+03 0.731E+01 0.180E+04 0.257E+02 0.145E+02 0.283E+02 -.168E-02 -.316E-03 0.173E-01
-.182E+03 0.255E+03 -.170E+04 0.201E+03 -.285E+03 0.172E+04 -.185E+02 0.294E+02 -.248E+02 0.134E-02 -.157E-02 0.170E-01
0.278E+03 0.880E+02 -.171E+04 -.326E+03 -.981E+02 0.172E+04 0.467E+02 0.975E+01 -.670E+01 -.802E-03 -.417E-03 0.177E-01
-.136E+03 -.527E+02 -.182E+04 0.137E+03 0.577E+02 0.184E+04 -.488E+00 -.484E+01 -.177E+02 0.997E-03 0.292E-03 0.174E-01
-----------------------------------------------------------------------------------------------
-.438E+02 -.970E+01 0.250E+02 -.568E-13 0.142E-12 -.955E-11 0.438E+02 0.970E+01 -.209E+02 0.132E-02 -.606E-03 -.412E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99268 6.36188 0.03214 0.001676 0.002383 -0.015159
9.60908 8.76345 0.02733 0.001818 0.003317 -0.012697
8.22384 6.36284 0.03700 0.001520 0.004373 -0.010598
6.83622 8.76255 0.03930 0.003959 0.003015 0.000835
12.37827 3.96080 0.03402 -0.004064 0.003347 -0.018727
10.99549 1.55972 0.03613 -0.001771 -0.000117 -0.007545
9.60902 3.96221 0.03443 0.003070 0.000921 -0.006243
2.67825 1.56101 0.02598 0.001560 -0.003284 -0.016242
15.15278 8.76281 0.04339 0.000022 0.003404 -0.001098
13.76410 6.36337 0.03252 0.001408 0.005919 -0.018223
12.37849 8.76305 0.03381 0.000824 0.002542 -0.012278
5.45183 6.36198 0.03561 0.001074 0.005965 -0.013143
8.22232 1.56073 0.03449 0.004210 0.000898 -0.008417
6.83839 3.96114 0.03923 0.004644 0.001171 -0.017381
5.45063 1.55985 0.03439 0.003671 0.000657 -0.016459
4.06495 3.96040 0.03284 0.000853 0.003791 -0.029292
12.37844 7.15915 2.32546 0.001146 -0.000602 -0.001431
10.99035 4.75736 2.33075 0.008667 -0.006754 -0.003152
9.60697 7.16146 2.32777 0.005466 0.002223 -0.004897
13.76469 4.75876 2.31914 -0.003969 -0.004406 -0.018862
10.99323 9.55831 2.32920 0.001012 0.000044 0.002558
4.06482 2.35623 2.32294 -0.004880 -0.004304 -0.018747
8.22428 9.55858 2.32394 0.004505 0.002931 0.000582
12.37959 2.35364 2.32723 -0.002425 -0.011240 -0.008134
8.22163 4.76013 2.33369 -0.001179 -0.002894 -0.006682
6.83432 7.15694 2.33664 -0.004831 -0.005633 -0.000241
5.45114 4.75801 2.32749 -0.006369 -0.007301 -0.016302
15.15411 7.15655 2.33340 -0.001317 -0.006241 0.003598
9.60999 2.35529 2.32854 0.001046 -0.011468 0.005514
13.76473 9.55877 2.33145 -0.000601 -0.008901 0.007232
6.83688 2.35739 2.33085 -0.001691 -0.005218 -0.005012
16.53840 9.54789 2.34430 -0.000449 -0.009167 0.012856
5.45601 3.14778 4.57993 -0.014470 -0.017833 -0.012541
4.05825 5.54763 4.56895 -0.005097 -0.012982 -0.012837
2.66566 3.14600 4.56997 -0.008463 -0.009302 -0.015186
12.37112 5.54742 4.57550 0.004289 -0.006801 0.002175
6.84025 0.75458 4.58786 0.001056 -0.007528 0.010376
10.99292 7.95127 4.58495 -0.003160 -0.003916 0.008511
4.06277 0.75173 4.58341 -0.002690 -0.000782 0.004985
13.76445 7.95930 4.58295 -0.000481 -0.010393 0.012834
9.60625 5.54776 4.59077 0.012828 -0.011283 -0.016886
8.23258 3.14970 4.58895 0.003416 -0.011404 -0.002945
6.83610 5.54786 4.58860 -0.023180 -0.009017 -0.015640
10.98747 3.14894 4.59215 -0.002337 -0.017002 0.017676
8.22214 7.95516 4.58485 -0.002037 0.011334 -0.007003
1.28768 0.74724 4.58625 -0.006144 -0.008663 0.015912
5.45071 7.93561 4.61959 -0.001463 -0.027331 0.029945
9.60993 0.75012 4.59098 -0.002695 -0.014636 0.023303
6.84935 3.91724 6.87702 0.001115 -0.003079 0.006112
5.45009 1.53319 6.88675 -0.012035 -0.003319 -0.018641
4.03458 3.90526 6.82502 0.000666 -0.012140 -0.034434
8.22284 1.54081 6.90169 -0.004638 -0.011402 -0.004098
5.44520 6.32377 6.88137 -0.029004 -0.041959 0.079118
15.14090 8.75257 6.89579 -0.002304 -0.022757 0.002072
13.73570 6.35145 6.84589 0.001711 -0.020639 -0.020129
12.37246 8.75029 6.88627 0.000580 -0.016050 0.000088
2.66879 1.53120 6.88388 -0.007386 0.001815 -0.013803
12.36416 3.94149 6.88649 -0.002387 -0.011248 -0.026444
10.98858 1.54294 6.89182 -0.004898 -0.009528 0.009940
9.60747 3.93850 6.92002 -0.025626 0.001156 0.024741
9.60598 8.74189 6.88534 -0.002710 0.002586 -0.003196
8.23086 6.34743 6.87094 -0.015876 -0.062765 0.056353
6.84103 8.75039 6.89350 -0.015405 -0.013396 0.008489
10.98563 6.34338 6.88843 0.008278 -0.000508 -0.011352
8.52477 3.28790 9.47556 0.006101 -0.288115 0.890416
8.12117 5.37297 8.94697 -0.184478 0.291871 0.754264
5.49732 4.84950 9.55394 -0.099631 0.198226 0.197015
4.90177 6.30377 9.54488 -0.087168 -0.134483 0.148053
8.02248 5.68172 9.93714 0.567167 0.497101 -1.589680
4.87162 5.45510 9.05822 0.150739 0.379555 0.174473
8.52826 3.30760 10.49652 0.342191 -0.321086 -1.685627
6.32759 4.32872 11.06362 -1.116600 -0.345615 -0.509947
7.75616 4.59890 11.04961 0.563619 0.143949 1.777322
-----------------------------------------------------------------------------------
total drift: -0.000337 0.000191 -0.000828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1239325325 eV
energy without entropy= -455.1234184172 energy(sigma->0) = -455.12376116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 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 0.214 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.201 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 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 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 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 7.197 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.366 0.274 7.198 7.839
44 0.365 0.273 7.200 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.189 7.830
48 0.365 0.273 7.199 7.837
49 0.375 0.216 7.218 7.810
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.216 7.800
52 0.377 0.217 7.201 7.795
53 0.356 0.224 7.192 7.772
54 0.374 0.212 7.209 7.794
55 0.375 0.213 7.212 7.799
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.213 7.815
63 0.374 0.212 7.207 7.793
64 0.375 0.215 7.202 7.793
65 1.103 0.577 0.313 1.993
66 1.079 0.598 0.297 1.974
67 1.125 0.657 0.334 2.116
68 1.168 0.619 0.349 2.136
69 0.150 0.636 0.000 0.787
70 0.147 0.639 0.000 0.786
71 0.151 0.633 0.000 0.784
72 0.153 0.631 0.000 0.784
73 0.512 0.683 0.113 1.309
--------------------------------------------------
tot 29.27 21.30 462.25 512.82
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 -0.01 -0.01
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): 5494.714
User time (sec): 4450.665
System time (sec): 1044.049
Elapsed time (sec): 5500.623
Maximum memory used (kb): 219836.
Average memory used (kb): N/A
Minor page faults: 284430
Major page faults: 10
Voluntary context switches: 3018