./iterations/neb0_image04_iter18_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 2024.09.18 18:47:28
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 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 4 2.77 1 2.77 3 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.912 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.80 24 2.80
20 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 7 2.77 9 2.77 4 2.77 13 2.77 29 2.80 24 2.80
32 2.81
7 0.660 0.412 0.001- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.162 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.80 21 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 10 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 15 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.80 22 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 25 2.77 41 2.77 26 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 22 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.79 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.77 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78
29 2.78 14 2.80 3 2.80 7 2.80
26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 43 2.77 47 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.75 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 31 2.77
22 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 26 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.79 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 37 2.77 42 2.77 35 2.77
51 2.77 39 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 24 2.76 51 2.76 22 2.76 20 2.77 34 2.77 36 2.77 39 2.77 46 2.77
33 2.77 44 2.78 58 2.80 57 2.80
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77
55 2.77 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.827 0.829 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 43 2.77 19 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.83
42 0.578 0.328 0.158- 29 2.76 31 2.76 41 2.76 44 2.76 25 2.76 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 26 2.77 41 2.77 34 2.77 45 2.77
42 2.77 53 2.80 62 2.80 49 2.81
44 0.827 0.328 0.158- 29 2.76 42 2.76 41 2.77 24 2.77 48 2.77 36 2.77 18 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 32 2.78
63 2.79 48 2.79 54 2.79 53 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.79 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 51 2.77 61 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.408 0.236- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 34 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.161 0.660 0.237- 68 2.59 54 2.79 55 2.79 63 2.79 47 2.79 62 2.79 51 2.79 49 2.79
43 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 53 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.78 40 2.78 53 2.79 34 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 56 2.77 50 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 2.24 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.80 45 2.82
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 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.80
38 2.81
65 0.598 0.343 0.328- 71 0.93 66 2.25
66 0.452 0.566 0.308- 69 0.97 62 2.24 65 2.25
67 0.246 0.507 0.326- 70 0.96 68 1.52
68 0.123 0.654 0.325- 70 0.97 67 1.52 53 2.59
69 0.434 0.582 0.340- 66 0.97
70 0.156 0.562 0.312- 67 0.96 68 0.97
71 0.611 0.345 0.359- 65 0.93
72 0.331 0.461 0.381-
73 0.458 0.472 0.381-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660126530 0.662369440 0.001342200
0.410175660 0.912401490 0.001283510
0.410256790 0.662352810 0.001431170
0.160176200 0.912430330 0.001408850
0.910169430 0.412280420 0.001391100
0.910186460 0.162365630 0.001334640
0.660262850 0.412346000 0.001334930
0.160078370 0.162373840 0.001267380
0.910165910 0.912416040 0.001471480
0.910101320 0.662385590 0.001393870
0.660094260 0.912372060 0.001393610
0.160201530 0.662330910 0.001378140
0.660236880 0.162326310 0.001340760
0.410252670 0.412325770 0.001464090
0.410204460 0.162322930 0.001413570
0.160188380 0.412290270 0.001408000
0.743573990 0.745516570 0.080305050
0.743589470 0.495521410 0.080323690
0.493398210 0.745762890 0.080353510
0.993827060 0.495592120 0.080347500
0.493507040 0.995527380 0.080352340
0.243602870 0.245668470 0.080362180
0.243636410 0.995649230 0.080180480
0.993850130 0.245609120 0.080381210
0.493137820 0.495799860 0.080462590
0.243448650 0.745288780 0.080487500
0.243397450 0.495650830 0.080556040
0.993988560 0.745085000 0.080475700
0.743611520 0.245554220 0.080285790
0.743591860 0.995429980 0.080348970
0.493187740 0.245705150 0.080415110
0.993979220 0.994837810 0.080538600
0.327373250 0.328469020 0.158125750
0.077121970 0.578053790 0.157821220
0.077238480 0.328313560 0.157887090
0.827082000 0.577903950 0.157673630
0.577385560 0.078587130 0.157836570
0.577166730 0.828068550 0.157804050
0.327138330 0.078184560 0.157742140
0.826993580 0.828570290 0.157739300
0.577398860 0.577628070 0.157953970
0.577546520 0.328308880 0.157873150
0.327017110 0.578345980 0.158247140
0.826897790 0.328256300 0.157964140
0.327082390 0.828435050 0.157767990
0.076829220 0.078350770 0.157697210
0.078003770 0.826859320 0.158604850
0.827016980 0.078557540 0.157819110
0.413478390 0.408877600 0.237172690
0.411423630 0.159809010 0.236784090
0.160664450 0.407944730 0.236120780
0.660907520 0.160807440 0.237550640
0.160544040 0.660036820 0.237287800
0.909571530 0.911948020 0.236841080
0.908162440 0.661635320 0.236059800
0.660326130 0.911050140 0.236837770
0.160951270 0.159995730 0.236794570
0.910159950 0.410505210 0.236855990
0.910829320 0.160720550 0.236904580
0.661093940 0.410062790 0.238114380
0.411032560 0.910364510 0.236859910
0.412080490 0.660562530 0.237377610
0.161236030 0.911425400 0.236860050
0.660704560 0.660570240 0.236927220
0.598195020 0.342752180 0.327585250
0.451712940 0.566146540 0.307710300
0.245713420 0.507151360 0.325725300
0.123059970 0.654459010 0.325124760
0.433669850 0.582427520 0.340366280
0.155736090 0.562328660 0.311992500
0.611253130 0.344692960 0.359053740
0.330580140 0.460800420 0.380850530
0.457579160 0.472463260 0.381232870
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)
0.66012653 0.66236944 0.00134220
0.41017566 0.91240149 0.00128351
0.41025679 0.66235281 0.00143117
0.16017620 0.91243033 0.00140885
0.91016943 0.41228042 0.00139110
0.91018646 0.16236563 0.00133464
0.66026285 0.41234600 0.00133493
0.16007837 0.16237384 0.00126738
0.91016591 0.91241604 0.00147148
0.91010132 0.66238559 0.00139387
0.66009426 0.91237206 0.00139361
0.16020153 0.66233091 0.00137814
0.66023688 0.16232631 0.00134076
0.41025267 0.41232577 0.00146409
0.41020446 0.16232293 0.00141357
0.16018838 0.41229027 0.00140800
0.74357399 0.74551657 0.08030505
0.74358947 0.49552141 0.08032369
0.49339821 0.74576289 0.08035351
0.99382706 0.49559212 0.08034750
0.49350704 0.99552738 0.08035234
0.24360287 0.24566847 0.08036218
0.24363641 0.99564923 0.08018048
0.99385013 0.24560912 0.08038121
0.49313782 0.49579986 0.08046259
0.24344865 0.74528878 0.08048750
0.24339745 0.49565083 0.08055604
0.99398856 0.74508500 0.08047570
0.74361152 0.24555422 0.08028579
0.74359186 0.99542998 0.08034897
0.49318774 0.24570515 0.08041511
0.99397922 0.99483781 0.08053860
0.32737325 0.32846902 0.15812575
0.07712197 0.57805379 0.15782122
0.07723848 0.32831356 0.15788709
0.82708200 0.57790395 0.15767363
0.57738556 0.07858713 0.15783657
0.57716673 0.82806855 0.15780405
0.32713833 0.07818456 0.15774214
0.82699358 0.82857029 0.15773930
0.57739886 0.57762807 0.15795397
0.57754652 0.32830888 0.15787315
0.32701711 0.57834598 0.15824714
0.82689779 0.32825630 0.15796414
0.32708239 0.82843505 0.15776799
0.07682922 0.07835077 0.15769721
0.07800377 0.82685932 0.15860485
0.82701698 0.07855754 0.15781911
0.41347839 0.40887760 0.23717269
0.41142363 0.15980901 0.23678409
0.16066445 0.40794473 0.23612078
0.66090752 0.16080744 0.23755064
0.16054404 0.66003682 0.23728780
0.90957153 0.91194802 0.23684108
0.90816244 0.66163532 0.23605980
0.66032613 0.91105014 0.23683777
0.16095127 0.15999573 0.23679457
0.91015995 0.41050521 0.23685599
0.91082932 0.16072055 0.23690458
0.66109394 0.41006279 0.23811438
0.41103256 0.91036451 0.23685991
0.41208049 0.66056253 0.23737761
0.16123603 0.91142540 0.23686005
0.66070456 0.66057024 0.23692722
0.59819502 0.34275218 0.32758525
0.45171294 0.56614654 0.30771030
0.24571342 0.50715136 0.32572530
0.12305997 0.65445901 0.32512476
0.43366985 0.58242752 0.34036628
0.15573609 0.56232866 0.31199250
0.61125313 0.34469296 0.35905374
0.33058014 0.46080042 0.38085053
0.45757916 0.47246326 0.38123287
position of ions in cartesian coordinates (Angst):
10.99056716 6.35976415 0.03899415
9.60542708 8.76045593 0.03728906
8.22019447 6.35960448 0.04157894
6.83386825 8.76073283 0.04093049
12.37641175 3.95852537 0.04041481
10.99121069 1.55895947 0.03877451
9.60608635 3.95915504 0.03878294
2.67488377 1.55903830 0.03682045
15.14884900 8.76059563 0.04275004
13.76210187 6.35991921 0.04049529
12.37608614 8.76017335 0.04048773
5.44773572 6.35939420 0.04003829
8.21982704 1.55858194 0.03895231
6.83413666 3.95896080 0.04253535
5.44772418 1.55854949 0.04106762
4.06150241 3.95861995 0.04090580
12.37666257 7.15810433 2.33305544
10.99099879 4.75776675 2.33359698
9.60435449 7.16046938 2.33446332
13.76574958 4.75844568 2.33428872
10.99011777 9.55859217 2.33442933
4.06265097 2.35879471 2.33471521
8.22050287 9.55976211 2.32943638
12.38023736 2.35822485 2.33526807
8.21581028 4.76044030 2.33763236
6.83056083 7.15591719 2.33835606
5.44613795 4.75900938 2.34034731
15.15059116 7.15396059 2.33801324
9.60556290 2.35769773 2.33249589
13.76224292 9.55765698 2.33433142
6.82997648 2.35914689 2.33625295
16.53497956 9.55197124 2.33984063
5.45040531 3.15380718 4.59393452
4.05945514 5.55020438 4.58508719
2.67632466 3.15231453 4.58700087
12.37335541 5.54876569 4.58079935
6.83705897 0.75455717 4.58553315
10.98934481 7.95073015 4.58458836
4.06036165 0.75069188 4.58278973
13.76193117 7.95554763 4.58270722
9.60361440 5.54611682 4.58894390
8.22316329 3.15226959 4.58659588
6.83163699 5.55300986 4.59746120
10.98740410 3.15176474 4.58923936
8.21871673 7.95424911 4.58354073
1.28613127 0.75228775 4.58148440
5.44847232 7.93911969 4.60785353
9.60453322 0.75427306 4.58502589
6.85078514 3.92585307 6.89043884
5.44730521 1.53441199 6.87914907
4.04269127 3.91689609 6.85987831
8.21884258 1.54399845 6.90141919
5.43881592 6.33736741 6.89378306
15.13966473 8.75610192 6.88080476
13.73644662 6.35271547 6.85810670
12.37132886 8.74748089 6.88070860
2.67137859 1.53620479 6.87945354
12.36646586 3.94148063 6.88123794
10.98921859 1.54316418 6.88264959
9.60264370 3.93723272 6.91779720
9.60363555 8.74089779 6.88135182
8.23048932 6.34241504 6.89639226
6.84004770 8.75108396 6.88135589
10.98700194 6.34248907 6.88330734
8.53215682 3.29094746 9.51714183
8.14650006 5.43587649 8.93972658
5.53556747 4.86943214 9.46310579
4.99231353 6.28381187 9.44565866
8.03671093 5.59219891 9.88846158
4.84387047 5.39921898 9.06413482
8.68768937 3.30958193 10.43137738
6.21953213 4.42439191 11.06462672
7.69220977 4.53637309 11.07573462
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4231834E+04 (-0.2539665E+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 231,
dipolmoment 0.000000 0.000000 -0.000362 electrons x Angstroem
Tr[quadrupol] -14314.778181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.013214 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66555150
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405890.99699104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45542397
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00377993
eigenvalues EBANDS = 2470.04533726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.83402879 eV
energy without entropy = 4231.83024886 energy(sigma->0) = 4231.83276882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4336976E+04 (-0.3935346E+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 231,
dipolmoment 0.000000 0.000000 -0.000362 electrons x Angstroem
Tr[quadrupol] -14314.778181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.013214 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66555150
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405890.99699104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45542397
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00207021
eigenvalues EBANDS = -1866.92476326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.14192187 eV
energy without entropy = -105.13985166 energy(sigma->0) = -105.14123180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3209927E+03 (-0.3006362E+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 231,
dipolmoment 0.000000 0.000000 -0.000362 electrons x Angstroem
Tr[quadrupol] -14314.778181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.013214 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66555150
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405890.99699104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45542397
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00557179
eigenvalues EBANDS = -2187.92510869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.13462530 eV
energy without entropy = -426.14019709 energy(sigma->0) = -426.13648256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8394755E+01 (-0.8287863E+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 231,
dipolmoment 0.000000 0.000000 -0.000362 electrons x Angstroem
Tr[quadrupol] -14314.778181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.013214 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66555150
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405890.99699104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45542397
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01089750
eigenvalues EBANDS = -2196.32518956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52938046 eV
energy without entropy = -434.54027796 energy(sigma->0) = -434.53301296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2785738E+00 (-0.2778813E+00)
number of electron 674.0000009 magnetization 69.7882125
augmentation part 188.7407282 magnetization 54.6228574
DIPCOR: dipole corrections for dipol
direction 3 min pos 231,
dipolmoment 0.000000 0.000000 -0.000362 electrons x Angstroem
Tr[quadrupol] -14314.778181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.013214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99353E+01 rms(broyden)= 0.99349E+01
rms(prec ) = 0.10003E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66555150
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405890.99699104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45542397
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099174
eigenvalues EBANDS = -2196.60385755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80795421 eV
energy without entropy = -434.81894595 energy(sigma->0) = -434.81161812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.5671088E+02 (-0.1151448E+02)
number of electron 674.0000010 magnetization 66.5166684
augmentation part 198.5706229 magnetization 48.1962097
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.157439 electrons x Angstroem
Tr[quadrupol] -14305.495457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction -0.114571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67929E+01 rms(broyden)= 0.67927E+01
rms(prec ) = 0.70060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53704110
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405158.67736905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.73535331
PAW double counting = 52060.62388176 -50351.90716544
entropy T*S EENTRO = -0.00013305
eigenvalues EBANDS = -2790.21768340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.09707129 eV
energy without entropy = -378.09693825 energy(sigma->0) = -378.09702695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.1440845E+03 (-0.1806350E+02)
number of electron 674.0000009 magnetization 63.6561242
augmentation part 193.5806939 magnetization 52.4059298
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.202493 electrons x Angstroem
Tr[quadrupol] -14326.586320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141918 eV
added-field ion interaction -37.825822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94409E+01 rms(broyden)= 0.94406E+01
rms(prec ) = 0.10946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
1.3734 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.68459788
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405941.51835037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.99829203
PAW double counting = 57065.25559301 -55401.61943898
entropy T*S EENTRO = -0.00921586
eigenvalues EBANDS = -2054.78207325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.18159207 eV
energy without entropy = -522.17237621 energy(sigma->0) = -522.17852012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.7485774E+02 (-0.8236480E+01)
number of electron 674.0000010 magnetization 62.3114318
augmentation part 199.9215154 magnetization 48.5162092
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 2.237508 electrons x Angstroem
Tr[quadrupol] -14319.310171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.146466 eV
added-field ion interaction 51.778996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67422E+01 rms(broyden)= 0.67412E+01
rms(prec ) = 0.85258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
1.6378 0.4948 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.28486715
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405414.65989225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.13854076
PAW double counting = 60070.25306744 -58440.16050757
entropy T*S EENTRO = -0.00043469
eigenvalues EBANDS = -2567.98850017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32385587 eV
energy without entropy = -447.32342118 energy(sigma->0) = -447.32371097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2369444E+01 (-0.4108396E+01)
number of electron 674.0000010 magnetization 60.1943425
augmentation part 200.1569749 magnetization 48.5040002
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.253274 electrons x Angstroem
Tr[quadrupol] -14310.378506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148538 eV
added-field ion interaction -52.143841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66707E+01 rms(broyden)= 0.66698E+01
rms(prec ) = 0.93444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
2.0392 0.7209 0.2999 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.35995867
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405266.91146563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50745270
PAW double counting = 60903.88927701 -59282.10004861
entropy T*S EENTRO = -0.01050898
eigenvalues EBANDS = -2601.49808012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95441149 eV
energy without entropy = -444.94390251 energy(sigma->0) = -444.95090850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) : 0.5000310E+02 (-0.4302485E+01)
number of electron 674.0000010 magnetization 57.9533210
augmentation part 201.0845450 magnetization 40.2425662
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.794159 electrons x Angstroem
Tr[quadrupol] -14323.174830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018451 eV
added-field ion interaction 18.377935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42773E+01 rms(broyden)= 0.42769E+01
rms(prec ) = 0.50807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
2.2605 0.7666 0.3788 0.2602 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.01182158
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405520.52052093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96386404
PAW double counting = 61825.02991158 -60210.97009489
entropy T*S EENTRO = 0.00976794
eigenvalues EBANDS = -2360.28506814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.95131536 eV
energy without entropy = -394.96108330 energy(sigma->0) = -394.95457134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.1746453E+02 (-0.7096522E+00)
number of electron 674.0000010 magnetization 56.8378672
augmentation part 200.8767775 magnetization 41.7086993
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.019944 electrons x Angstroem
Tr[quadrupol] -14323.117937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.164003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27192E+01 rms(broyden)= 0.27191E+01
rms(prec ) = 0.31092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
1.9742 0.8210 0.8210 0.2939 0.2939 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48832344
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405576.40558219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.95046863
PAW double counting = 62482.74523177 -60872.77926732
entropy T*S EENTRO = 0.01241363
eigenvalues EBANDS = -2265.30737397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.48678255 eV
energy without entropy = -377.49919618 energy(sigma->0) = -377.49092043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.3347532E+01 (-0.4539612E+00)
number of electron 674.0000010 magnetization 55.7411560
augmentation part 201.0696076 magnetization 39.3511586
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.088647 electrons x Angstroem
Tr[quadrupol] -14320.281163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -0.064511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19398E+01 rms(broyden)= 0.19397E+01
rms(prec ) = 0.23132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
1.9409 0.8725 0.8725 0.4990 0.2712 0.2712 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58759730
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405508.00724329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84364565
PAW double counting = 61868.22584886 -60249.93766382
entropy T*S EENTRO = -0.00358120
eigenvalues EBANDS = -2340.65685721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.13925023 eV
energy without entropy = -374.13566903 energy(sigma->0) = -374.13805650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1273195E+01 (-0.2290591E+00)
number of electron 674.0000010 magnetization 54.5243281
augmentation part 200.8794648 magnetization 38.5552656
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.114012 electrons x Angstroem
Tr[quadrupol] -14319.353724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -0.597369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14277E+01 rms(broyden)= 0.14276E+01
rms(prec ) = 0.15066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
1.9893 0.9285 0.9285 0.6369 0.2800 0.2800 0.1080 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05458807
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405497.85746427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15922208
PAW double counting = 61861.90551438 -60242.62060166
entropy T*S EENTRO = -0.00277951
eigenvalues EBANDS = -2349.85992769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.41244513 eV
energy without entropy = -375.40966563 energy(sigma->0) = -375.41151863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) :-0.2234165E+01 (-0.1105882E+00)
number of electron 674.0000010 magnetization 53.0097562
augmentation part 200.8446924 magnetization 36.6510091
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.339071 electrons x Angstroem
Tr[quadrupol] -14319.124390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003363 eV
added-field ion interaction -3.799911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11975E+01 rms(broyden)= 0.11975E+01
rms(prec ) = 0.13523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
2.0007 0.9559 0.9559 0.5967 0.1080 0.3129 0.3129 0.2388 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84906319
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405502.83049362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08008536
PAW double counting = 61960.65154419 -60341.79844293
entropy T*S EENTRO = -0.01183263
eigenvalues EBANDS = -2341.39553686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64660983 eV
energy without entropy = -377.63477720 energy(sigma->0) = -377.64266562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.4969458E+01 (-0.1285185E+00)
number of electron 674.0000010 magnetization 50.4135290
augmentation part 200.7057135 magnetization 34.3426547
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.292179 electrons x Angstroem
Tr[quadrupol] -14319.484557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction -2.402645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10605E+01 rms(broyden)= 0.10605E+01
rms(prec ) = 0.11628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.0366 1.1797 1.1797 0.6173 0.6173 0.6080 0.2804 0.2804 0.1080 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24719485
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405518.60885194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88196980
PAW double counting = 61946.00157936 -60326.17243059
entropy T*S EENTRO = 0.00006186
eigenvalues EBANDS = -2329.77459467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61606787 eV
energy without entropy = -382.61612973 energy(sigma->0) = -382.61608849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.5960138E+01 (-0.2277456E+00)
number of electron 674.0000010 magnetization 47.6325624
augmentation part 200.4440196 magnetization 32.1517235
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.059998 electrons x Angstroem
Tr[quadrupol] -14319.919142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -0.314362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10711E+01 rms(broyden)= 0.10711E+01
rms(prec ) = 0.11423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.1240 1.4168 1.4168 0.8858 0.5547 0.5547 0.1080 0.2846 0.2846 0.2569
0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33787006
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405542.14873146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.33592993
PAW double counting = 61924.56258353 -60303.53655264
entropy T*S EENTRO = 0.00141176
eigenvalues EBANDS = -2311.93772094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.57620631 eV
energy without entropy = -388.57761807 energy(sigma->0) = -388.57667690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.4193739E+01 (-0.1194865E+00)
number of electron 674.0000010 magnetization 44.8061884
augmentation part 200.3163975 magnetization 29.9982055
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.074014 electrons x Angstroem
Tr[quadrupol] -14319.974989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -0.495525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92260E+00 rms(broyden)= 0.92257E+00
rms(prec ) = 0.10179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
2.0875 1.4482 1.4482 1.0369 0.6072 0.6072 0.6332 0.1080 0.2804 0.2804
0.2479 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15665248
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405555.51353856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83613093
PAW double counting = 61926.91768343 -60305.27329715
entropy T*S EENTRO = -0.00737262
eigenvalues EBANDS = -2300.69520727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.76994530 eV
energy without entropy = -392.76257268 energy(sigma->0) = -392.76748776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2356692E+01 (-0.9735611E-01)
number of electron 674.0000010 magnetization 43.3369758
augmentation part 200.2216219 magnetization 29.3411239
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.043435 electrons x Angstroem
Tr[quadrupol] -14319.427856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 0.097985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76648E+00 rms(broyden)= 0.76646E+00
rms(prec ) = 0.80007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.0353 2.0353 1.0542 1.0542 0.6941 0.6941 0.5967 0.1080 0.2815 0.2815
0.3050 0.2479 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75026734
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405548.48125673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.94519329
PAW double counting = 61807.42633820 -60184.09530927
entropy T*S EENTRO = 0.00011366
eigenvalues EBANDS = -2311.48098728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.12663734 eV
energy without entropy = -395.12675100 energy(sigma->0) = -395.12667523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.1799526E+01 (-0.3046026E-01)
number of electron 674.0000010 magnetization 42.0383618
augmentation part 200.1899897 magnetization 28.3965366
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.024041 electrons x Angstroem
Tr[quadrupol] -14319.302286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.017495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63647E+00 rms(broyden)= 0.63647E+00
rms(prec ) = 0.67047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.1768 2.1768 0.9831 0.9831 0.7797 0.7797 0.4753 0.4753 0.1080 0.2838
0.2838 0.2810 0.2040 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63482548
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405544.07144089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.66066805
PAW double counting = 61735.23115939 -60111.00856820
entropy T*S EENTRO = -0.00517948
eigenvalues EBANDS = -2317.17663086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.92616306 eV
energy without entropy = -396.92098358 energy(sigma->0) = -396.92443656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.1676896E+01 (-0.2440613E-01)
number of electron 674.0000010 magnetization 40.6431347
augmentation part 200.1713017 magnetization 27.5274296
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.028393 electrons x Angstroem
Tr[quadrupol] -14319.329810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.020663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59364E+00 rms(broyden)= 0.59364E+00
rms(prec ) = 0.61310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
2.1727 2.1727 0.9936 0.9936 0.8811 0.8811 0.4772 0.4772 0.4884 0.1080
0.2813 0.2813 0.2496 0.2041 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63165162
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405543.00659562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35392685
PAW double counting = 61697.91016991 -60073.24962148
entropy T*S EENTRO = -0.01278993
eigenvalues EBANDS = -2319.03880402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.60305921 eV
energy without entropy = -398.59026928 energy(sigma->0) = -398.59879590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11139
total energy-change (2. order) :-0.1391914E+01 (-0.1966748E-01)
number of electron 674.0000010 magnetization 36.8238050
augmentation part 200.1666941 magnetization 24.3304258
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.013136 electrons x Angstroem
Tr[quadrupol] -14319.446370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.382368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55969E+00 rms(broyden)= 0.55969E+00
rms(prec ) = 0.57145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
2.4739 1.9992 1.2542 1.2542 1.0312 1.0312 0.5696 0.5696 0.5830 0.1080
0.3396 0.2815 0.2815 0.2515 0.2042 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03470078
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405543.48430543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.20800976
PAW double counting = 61700.94958022 -60076.39889691
entropy T*S EENTRO = -0.02118558
eigenvalues EBANDS = -2319.09187924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99497294 eV
energy without entropy = -399.97378736 energy(sigma->0) = -399.98791108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12776
total energy-change (2. order) :-0.3155790E+01 (-0.9587499E-01)
number of electron 674.0000010 magnetization 31.6247912
augmentation part 200.1579631 magnetization 20.7591690
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.007751 electrons x Angstroem
Tr[quadrupol] -14319.836970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.341235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51135E+00 rms(broyden)= 0.51134E+00
rms(prec ) = 0.52216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
3.5194 2.0248 1.4298 1.4298 0.9666 0.9666 0.6105 0.6105 0.6350 0.4702
0.1080 0.2815 0.2815 0.3172 0.2489 0.2041 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99357075
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405543.93048262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63621814
PAW double counting = 61726.60809671 -60102.67137453
entropy T*S EENTRO = -0.01829135
eigenvalues EBANDS = -2318.57750365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.15076308 eV
energy without entropy = -403.13247173 energy(sigma->0) = -403.14466596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13753
total energy-change (2. order) :-0.3851008E+01 (-0.1473066E+00)
number of electron 674.0000010 magnetization 25.8046705
augmentation part 200.0938275 magnetization 16.7644084
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.002297 electrons x Angstroem
Tr[quadrupol] -14319.969740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.107987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55321E+00 rms(broyden)= 0.55319E+00
rms(prec ) = 0.58613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
5.6735 2.0927 1.5294 1.5294 0.9284 0.9284 0.6512 0.6512 0.7056 0.5408
0.1080 0.3824 0.2814 0.2814 0.2578 0.2516 0.2045 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76032496
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405537.21095068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.59139133
PAW double counting = 61684.05334804 -60060.19423895
entropy T*S EENTRO = -0.01834704
eigenvalues EBANDS = -2325.79230172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.00177059 eV
energy without entropy = -406.98342355 energy(sigma->0) = -406.99565491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.3426504E+01 (-0.1417208E+00)
number of electron 674.0000010 magnetization 22.4527508
augmentation part 200.0214680 magnetization 15.9055354
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.002219 electrons x Angstroem
Tr[quadrupol] -14320.012875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.091084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62627E+00 rms(broyden)= 0.62626E+00
rms(prec ) = 0.66347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
6.8348 2.0784 1.5786 1.5786 0.9766 0.9766 0.6645 0.6645 0.6030 0.5000
0.5000 0.1080 0.2817 0.2817 0.2851 0.2517 0.2044 0.2078 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56125327
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405522.92688923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72549576
PAW double counting = 61598.69813612 -59974.69925991
entropy T*S EENTRO = -0.03100317
eigenvalues EBANDS = -2340.56501133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42827504 eV
energy without entropy = -410.39727187 energy(sigma->0) = -410.41794065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.1579562E+01 (-0.3833528E-01)
number of electron 674.0000010 magnetization 21.8163798
augmentation part 200.0073435 magnetization 16.8618225
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.018108 electrons x Angstroem
Tr[quadrupol] -14319.995064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.689179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58891E+00 rms(broyden)= 0.58890E+00
rms(prec ) = 0.61182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
6.7904 2.0831 1.5717 1.5717 0.9663 0.9663 0.6622 0.6622 0.6153 0.5048
0.5048 0.1080 0.2817 0.2817 0.2882 0.2512 0.2045 0.2077 0.1755 0.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96314942
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405511.91109435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14961838
PAW double counting = 61565.28501965 -59941.52616469
entropy T*S EENTRO = -0.02856094
eigenvalues EBANDS = -2350.74880808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00783714 eV
energy without entropy = -411.97927621 energy(sigma->0) = -411.99831683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.4650241E+00 (-0.2545337E-02)
number of electron 674.0000010 magnetization 23.6691352
augmentation part 200.0082004 magnetization 19.0806783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021572 electrons x Angstroem
Tr[quadrupol] -14319.980081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.756653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59913E+00 rms(broyden)= 0.59913E+00
rms(prec ) = 0.62230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
6.6718 2.0634 1.5113 1.5113 1.0233 0.9022 0.9022 0.6468 0.6468 0.6140
0.6140 0.6025 0.1080 0.2818 0.2818 0.3165 0.2661 0.2467 0.2043 0.2069
0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89567159
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405509.53361041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66709707
PAW double counting = 61563.26087617 -59939.62096468
entropy T*S EENTRO = -0.02542667
eigenvalues EBANDS = -2352.92550774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47286121 eV
energy without entropy = -412.44743454 energy(sigma->0) = -412.46438565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) : 0.5611358E+00 (-0.5546036E-02)
number of electron 674.0000010 magnetization 26.7992799
augmentation part 200.0257810 magnetization 21.0244717
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.011421 electrons x Angstroem
Tr[quadrupol] -14320.025414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.400615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53992E+00 rms(broyden)= 0.53992E+00
rms(prec ) = 0.55782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
6.5185 2.3152 2.0364 1.4864 1.4864 0.8847 0.8847 0.6911 0.6911 0.6168
0.6168 0.6439 0.1080 0.3931 0.3405 0.2814 0.2814 0.2571 0.2518 0.2043
0.2073 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25171900
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405515.91647768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27598818
PAW double counting = 61583.86616700 -59960.07861524
entropy T*S EENTRO = -0.03254256
eigenvalues EBANDS = -2347.08696760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91172544 eV
energy without entropy = -411.87918288 energy(sigma->0) = -411.90087792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) : 0.5146167E+00 (-0.9329454E-02)
number of electron 674.0000010 magnetization 29.9151275
augmentation part 200.0402212 magnetization 22.2830380
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004309 electrons x Angstroem
Tr[quadrupol] -14320.100318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.163993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47812E+00 rms(broyden)= 0.47812E+00
rms(prec ) = 0.49351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
6.4756 3.8198 2.0254 1.4856 1.4856 0.9763 0.9763 0.7116 0.7116 0.6428
0.6428 0.6535 0.5158 0.1080 0.3665 0.2816 0.2816 0.2894 0.2553 0.2474
0.2043 0.2071 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48834369
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405522.61776661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92591880
PAW double counting = 61633.65767832 -60010.08685099
entropy T*S EENTRO = -0.02247333
eigenvalues EBANDS = -2340.55096208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39710873 eV
energy without entropy = -411.37463540 energy(sigma->0) = -411.38961762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11460
total energy-change (2. order) :-0.6451849E-01 (-0.8378705E-02)
number of electron 674.0000010 magnetization 34.5506022
augmentation part 200.0710579 magnetization 25.4791865
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.007267 electrons x Angstroem
Tr[quadrupol] -14320.071464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.276591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51719E+00 rms(broyden)= 0.51718E+00
rms(prec ) = 0.53655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
6.3350 5.6402 2.0034 1.4801 1.4801 1.1026 1.1026 0.7383 0.7383 0.6440
0.6440 0.5920 0.5920 0.1080 0.3907 0.2816 0.2816 0.3112 0.2595 0.2489
0.2073 0.2042 0.1738 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37574488
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405520.97302997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08478251
PAW double counting = 61674.73589520 -60051.73426716
entropy T*S EENTRO = -0.01050720
eigenvalues EBANDS = -2341.74924895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46162722 eV
energy without entropy = -411.45112002 energy(sigma->0) = -411.45812482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) : 0.3505136E+00 (-0.1387191E-01)
number of electron 674.0000010 magnetization 31.4878284
augmentation part 200.0998182 magnetization 21.2616593
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.022588 electrons x Angstroem
Tr[quadrupol] -14320.008227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.927084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65992E+00 rms(broyden)= 0.65991E+00
rms(prec ) = 0.67099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
6.6063 4.5696 2.0277 1.4813 1.4813 1.0954 1.0954 0.7348 0.7348 0.6472
0.6472 0.6459 0.5625 0.2273 0.3891 0.1080 0.2816 0.2816 0.3126 0.2601
0.2492 0.2073 0.2042 0.1958 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72523835
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405516.45239499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74111248
PAW double counting = 61730.12516330 -60108.01842951
entropy T*S EENTRO = -0.00115754
eigenvalues EBANDS = -2345.03964922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11111367 eV
energy without entropy = -411.10995613 energy(sigma->0) = -411.11072782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.7609407E+00 (-0.4110206E-02)
number of electron 674.0000010 magnetization 21.0575963
augmentation part 200.0881963 magnetization 11.4799040
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013007 electrons x Angstroem
Tr[quadrupol] -14319.915681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.495024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53625E+00 rms(broyden)= 0.53625E+00
rms(prec ) = 0.54670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
9.7589 1.9080 1.9080 2.0859 1.5592 1.5592 1.2276 1.2276 0.7443 0.7443
0.6460 0.6460 0.6151 0.6151 0.5124 0.1080 0.3682 0.2815 0.2815 0.3042
0.2565 0.2497 0.2071 0.2043 0.1741 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15730902
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405510.94526948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81079207
PAW double counting = 61687.44655516 -60065.04473507
entropy T*S EENTRO = -0.00829427
eigenvalues EBANDS = -2351.09741531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87205442 eV
energy without entropy = -411.86376015 energy(sigma->0) = -411.86928966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15165
total energy-change (2. order) :-0.1021134E+01 (-0.7338062E-01)
number of electron 674.0000010 magnetization 14.2266573
augmentation part 200.1315317 magnetization 8.7144482
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.005949 electrons x Angstroem
Tr[quadrupol] -14319.249949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.173172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49851E+00 rms(broyden)= 0.49848E+00
rms(prec ) = 0.50444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
13.1025 2.0509 2.0509 2.0530 1.6304 1.6304 1.2990 1.2990 0.7605 0.7605
0.6369 0.6369 0.6483 0.6483 0.4589 0.4392 0.1080 0.3521 0.2816 0.2816
0.3012 0.2575 0.2492 0.2071 0.2043 0.1741 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47916498
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405467.59297372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24582202
PAW double counting = 61558.29870290 -59936.03162751
entropy T*S EENTRO = -0.03258650
eigenvalues EBANDS = -2394.06869401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89318839 eV
energy without entropy = -412.86060189 energy(sigma->0) = -412.88232622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13660
total energy-change (2. order) :-0.3151895E+00 (-0.2303069E-01)
number of electron 674.0000010 magnetization 8.5284915
augmentation part 200.1492287 magnetization 5.9925311
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.014865 electrons x Angstroem
Tr[quadrupol] -14318.673540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.255293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52093E+00 rms(broyden)= 0.52091E+00
rms(prec ) = 0.52529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
16.0754 2.0030 2.0030 2.0659 1.6772 1.6772 1.3253 1.3253 0.7569 0.7569
0.6827 0.6827 0.6026 0.6026 0.5257 0.5257 0.1080 0.3729 0.2816 0.2816
0.3070 0.2862 0.2501 0.2569 0.2071 0.2043 0.1741 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90762464
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405437.58974492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63055433
PAW double counting = 61517.48095078 -59895.60181773
entropy T*S EENTRO = -0.00283157
eigenvalues EBANDS = -2423.84211689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20837790 eV
energy without entropy = -413.20554633 energy(sigma->0) = -413.20743404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12029
total energy-change (2. order) :-0.8806416E+00 (-0.1087130E-01)
number of electron 674.0000010 magnetization 6.6769215
augmentation part 200.1582439 magnetization 5.3069082
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.033234 electrons x Angstroem
Tr[quadrupol] -14318.174933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.669930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32388E+00 rms(broyden)= 0.32387E+00
rms(prec ) = 0.32780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
16.4108 1.9946 1.9946 2.0712 1.6825 1.6825 1.3240 1.3240 0.7591 0.7591
0.6781 0.6781 0.6001 0.6001 0.5237 0.5237 0.1080 0.3715 0.2816 0.2816
0.3045 0.2798 0.2510 0.2569 0.2071 0.2043 0.1741 0.1934 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32223508
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405416.47943153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63483940
PAW double counting = 61487.69747325 -59865.86626154
entropy T*S EENTRO = 0.01673208
eigenvalues EBANDS = -2445.22360967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08901946 eV
energy without entropy = -414.10575154 energy(sigma->0) = -414.09459682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) :-0.3962358E+00 (-0.1756568E-02)
number of electron 674.0000010 magnetization 6.7285311
augmentation part 200.1619400 magnetization 5.5875974
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.041295 electrons x Angstroem
Tr[quadrupol] -14317.986914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.709197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23999E+00 rms(broyden)= 0.23999E+00
rms(prec ) = 0.24337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
16.3526 2.0895 2.0895 2.0465 1.6733 1.6733 1.3129 1.3129 0.7530 0.7530
0.6790 0.6790 0.6092 0.6092 0.5256 0.5256 0.4903 0.4903 0.1080 0.3648
0.2816 0.2816 0.3060 0.2711 0.2501 0.2558 0.2071 0.2043 0.1741 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36148486
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405408.37158309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19803663
PAW double counting = 61482.34372493 -59860.52570308
entropy T*S EENTRO = 0.01257508
eigenvalues EBANDS = -2453.31279410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48525530 eV
energy without entropy = -414.49783039 energy(sigma->0) = -414.48944700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.1519618E+00 (-0.5385633E-03)
number of electron 674.0000010 magnetization 5.9973393
augmentation part 200.1720875 magnetization 4.8789764
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.042979 electrons x Angstroem
Tr[quadrupol] -14317.877788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 0.609899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23058E+00 rms(broyden)= 0.23058E+00
rms(prec ) = 0.23447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
17.7708 2.1245 2.1245 1.8085 1.8085 1.7985 1.3053 1.3053 1.0017 1.0017
0.7226 0.7226 0.6762 0.6762 0.6143 0.6143 0.5290 0.5290 0.1080 0.3738
0.2816 0.2816 0.3251 0.2994 0.2571 0.2497 0.2402 0.2071 0.2043 0.1741
0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26218251
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405403.88342174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01022991
PAW double counting = 61496.22461240 -59874.53747369
entropy T*S EENTRO = 0.01222354
eigenvalues EBANDS = -2457.53457348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63721710 eV
energy without entropy = -414.64944064 energy(sigma->0) = -414.64129161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.4390716E+00 (-0.2086242E-02)
number of electron 674.0000010 magnetization 3.7292555
augmentation part 200.1990365 magnetization 2.8089443
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.070966 electrons x Angstroem
Tr[quadrupol] -14317.572680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.547899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21218E+00 rms(broyden)= 0.21217E+00
rms(prec ) = 0.22211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
19.8506 2.2142 2.2142 1.7180 1.7180 1.6721 1.6721 1.4377 1.0525 1.0525
0.7134 0.7134 0.6642 0.6642 0.6165 0.6165 0.5757 0.5757 0.1080 0.4003
0.3475 0.2816 0.2816 0.3050 0.2635 0.2498 0.2541 0.2071 0.2043 0.1741
0.1933 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20008929
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405387.63583966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44359209
PAW double counting = 61532.70457751 -59911.46200551
entropy T*S EENTRO = 0.01003577
eigenvalues EBANDS = -2476.14574165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07628870 eV
energy without entropy = -415.08632447 energy(sigma->0) = -415.07963395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12671
total energy-change (2. order) :-0.5063841E+00 (-0.3454493E-02)
number of electron 674.0000010 magnetization 2.0319966
augmentation part 200.2329439 magnetization 1.5152637
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077467 electrons x Angstroem
Tr[quadrupol] -14316.782965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 1.561568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10612E+00 rms(broyden)= 0.10612E+00
rms(prec ) = 0.11110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
21.0153 2.3852 2.3852 1.6458 1.6458 1.6991 1.6991 1.4477 1.1038 1.1038
0.7485 0.7485 0.6729 0.6729 0.6358 0.6358 0.6170 0.5023 0.5023 0.1080
0.3665 0.2816 0.2816 0.3427 0.3027 0.2586 0.2509 0.2509 0.2043 0.2071
0.1932 0.1741 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21373023
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405363.61110971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77770525
PAW double counting = 61555.53567014 -59934.71453866
entropy T*S EENTRO = 0.00154992
eigenvalues EBANDS = -2497.59468340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58267278 eV
energy without entropy = -415.58422270 energy(sigma->0) = -415.58318942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11662
total energy-change (2. order) :-0.2809817E+00 (-0.1865310E-02)
number of electron 674.0000010 magnetization 1.1640047
augmentation part 200.2426321 magnetization 1.0052067
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.112607 electrons x Angstroem
Tr[quadrupol] -14316.514667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction 5.293694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80605E-01 rms(broyden)= 0.80602E-01
rms(prec ) = 0.92057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
21.4160 2.5272 2.5272 1.6366 1.6366 1.6784 1.6784 1.4392 1.1850 1.1850
0.7940 0.7940 0.6868 0.6868 0.6078 0.6078 0.6516 0.5364 0.5364 0.1080
0.3980 0.3691 0.2816 0.2816 0.3100 0.2944 0.2572 0.2499 0.2499 0.2071
0.2043 0.1932 0.1741 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.94566069
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405348.44243914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44245913
PAW double counting = 61547.87744486 -59927.04448060
entropy T*S EENTRO = -0.00020751
eigenvalues EBANDS = -2516.45109541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86365451 eV
energy without entropy = -415.86344699 energy(sigma->0) = -415.86358534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.2652578E+00 (-0.2093648E-02)
number of electron 674.0000010 magnetization 0.7474065
augmentation part 200.2515107 magnetization 0.7890046
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.130639 electrons x Angstroem
Tr[quadrupol] -14316.075021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 7.700496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78560E-01 rms(broyden)= 0.78558E-01
rms(prec ) = 0.89961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
22.0569 2.7800 2.7800 1.6496 1.6496 1.5153 1.5153 1.3170 1.3170 1.3163
0.8780 0.8780 0.6912 0.6912 0.7251 0.6120 0.6120 0.5964 0.5964 0.5228
0.1080 0.3882 0.3472 0.2816 0.2816 0.3054 0.2794 0.2569 0.2492 0.2453
0.2071 0.2043 0.1932 0.1741 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35233408
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405331.48928320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13569000
PAW double counting = 61548.24664424 -59927.34495596
entropy T*S EENTRO = -0.00040134
eigenvalues EBANDS = -2535.83794362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12891235 eV
energy without entropy = -416.12851100 energy(sigma->0) = -416.12877857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.9536628E-01 (-0.1620352E-02)
number of electron 674.0000010 magnetization 0.3776379
augmentation part 200.2501112 magnetization 0.5074146
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.130042 electrons x Angstroem
Tr[quadrupol] -14315.616383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 8.053339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84311E-01 rms(broyden)= 0.84309E-01
rms(prec ) = 0.89902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
22.7127 2.8902 2.8902 1.6613 1.6613 1.5081 1.5081 1.5853 1.5853 1.0027
1.0027 0.8045 0.8045 0.7016 0.7016 0.6199 0.6199 0.5988 0.5988 0.5795
0.4001 0.1080 0.3549 0.2816 0.2816 0.3068 0.2914 0.2575 0.2502 0.2502
0.2071 0.2043 0.1741 0.1932 0.2014 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70518179
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405317.99466282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02445625
PAW double counting = 61548.92830517 -59927.91718532
entropy T*S EENTRO = -0.00010582
eigenvalues EBANDS = -2549.77927133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22427862 eV
energy without entropy = -416.22417280 energy(sigma->0) = -416.22424335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.3885911E-01 (-0.1081881E-02)
number of electron 674.0000010 magnetization 0.1885904
augmentation part 200.2441109 magnetization 0.3782196
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.123806 electrons x Angstroem
Tr[quadrupol] -14315.201885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction 7.297717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67344E-01 rms(broyden)= 0.67342E-01
rms(prec ) = 0.70501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
23.1157 2.8153 2.8153 2.0893 1.6662 1.6662 1.5129 1.5129 1.3825 1.0746
1.0746 0.7043 0.7043 0.7393 0.7393 0.6284 0.6284 0.6455 0.6455 0.5264
0.4954 0.1080 0.3708 0.3463 0.2816 0.2816 0.3060 0.2814 0.2569 0.2482
0.2482 0.2071 0.2043 0.1932 0.1741 0.1750 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94960659
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405307.21310279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98216548
PAW double counting = 61544.46848343 -59923.31003923
entropy T*S EENTRO = 0.00010908
eigenvalues EBANDS = -2559.94936376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26313774 eV
energy without entropy = -416.26324682 energy(sigma->0) = -416.26317410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.6839270E-01 (-0.3778429E-03)
number of electron 674.0000010 magnetization -0.0183816
augmentation part 200.2399876 magnetization 0.1860348
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.123375 electrons x Angstroem
Tr[quadrupol] -14315.018602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 7.272338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56665E-01 rms(broyden)= 0.56665E-01
rms(prec ) = 0.58715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
23.5532 3.1872 2.5193 2.5193 1.6696 1.6696 1.5807 1.5807 1.3949 1.1545
1.1545 0.8016 0.8016 0.6890 0.6890 0.7882 0.6149 0.6149 0.6775 0.5702
0.5702 0.1080 0.3985 0.3626 0.2816 0.2816 0.3273 0.3038 0.2713 0.2569
0.2493 0.2452 0.2071 0.2043 0.1932 0.1741 0.1719 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92423059
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405301.84872407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91524473
PAW double counting = 61537.63977922 -59916.37668549
entropy T*S EENTRO = 0.00043449
eigenvalues EBANDS = -2565.39481338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33153044 eV
energy without entropy = -416.33196493 energy(sigma->0) = -416.33167527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.7695037E-01 (-0.6426087E-03)
number of electron 674.0000010 magnetization -0.1561236
augmentation part 200.2385197 magnetization 0.0472560
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.120761 electrons x Angstroem
Tr[quadrupol] -14314.691879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 6.757924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54781E-01 rms(broyden)= 0.54780E-01
rms(prec ) = 0.58998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
23.7597 4.4652 2.2916 2.2916 1.6659 1.6659 1.6536 1.6536 1.6258 1.2263
1.2263 0.8442 0.8442 0.6901 0.6901 0.6166 0.6166 0.6937 0.6619 0.6619
0.5477 0.5477 0.1080 0.3843 0.3627 0.2816 0.2816 0.3105 0.3051 0.2690
0.2568 0.2493 0.2445 0.2071 0.2043 0.1932 0.1741 0.1718 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40983480
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405292.33734709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82366441
PAW double counting = 61531.61949195 -59910.26863076
entropy T*S EENTRO = 0.00067954
eigenvalues EBANDS = -2574.46517713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40848081 eV
energy without entropy = -416.40916035 energy(sigma->0) = -416.40870733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2210800E-01 (-0.8455065E-03)
number of electron 674.0000010 magnetization -0.2571775
augmentation part 200.2402499 magnetization -0.0619605
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.107500 electrons x Angstroem
Tr[quadrupol] -14314.249003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 5.374365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41545E-01 rms(broyden)= 0.41544E-01
rms(prec ) = 0.44593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
23.8826 5.4018 2.4017 2.4017 1.6630 1.6630 1.8735 1.5103 1.5103 1.3237
1.3237 0.8702 0.8702 0.7807 0.7807 0.6978 0.6978 0.6168 0.6168 0.6529
0.5776 0.5776 0.1080 0.4001 0.3727 0.2816 0.2816 0.3395 0.3046 0.3046
0.2678 0.2568 0.2494 0.2443 0.2043 0.2071 0.1932 0.1741 0.1718 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02636508
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405280.56998305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77995793
PAW double counting = 61534.25680570 -59912.89317371
entropy T*S EENTRO = 0.00037073
eigenvalues EBANDS = -2584.83993495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43058882 eV
energy without entropy = -416.43095954 energy(sigma->0) = -416.43071239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) :-0.8614485E-01 (-0.5212786E-03)
number of electron 674.0000010 magnetization -0.3091443
augmentation part 200.2423461 magnetization -0.1377557
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.092083 electrons x Angstroem
Tr[quadrupol] -14313.938956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 4.328876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37705E-01 rms(broyden)= 0.37704E-01
rms(prec ) = 0.45963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
23.9675 6.4991 2.6682 2.6682 2.0086 1.6637 1.6637 1.5283 1.5283 1.1289
1.1289 1.0752 1.0752 0.8227 0.8227 0.6931 0.6931 0.6147 0.6147 0.6097
0.6097 0.5465 0.4952 0.1080 0.3880 0.3634 0.2816 0.2816 0.3293 0.3076
0.2894 0.2659 0.2568 0.2493 0.2445 0.2043 0.2071 0.1932 0.1741 0.1718
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98096537
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405272.36570494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67410569
PAW double counting = 61537.90980225 -59916.56525014
entropy T*S EENTRO = 0.00009069
eigenvalues EBANDS = -2591.95974606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51673367 eV
energy without entropy = -416.51682436 energy(sigma->0) = -416.51676390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.1053524E+00 (-0.3659719E-03)
number of electron 674.0000010 magnetization -0.3102281
augmentation part 200.2419371 magnetization -0.1745678
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.078899 electrons x Angstroem
Tr[quadrupol] -14313.786276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 3.473662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24491E-01 rms(broyden)= 0.24490E-01
rms(prec ) = 0.29492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
23.9322 8.2987 2.7350 2.7350 2.0746 1.6643 1.6643 1.5379 1.5379 1.4386
1.0965 1.0965 1.1281 0.8194 0.8194 0.6910 0.6910 0.6144 0.6144 0.6170
0.6170 0.5554 0.5554 0.4624 0.1080 0.3791 0.3575 0.2816 0.2816 0.3125
0.3027 0.2043 0.2071 0.2708 0.2609 0.2569 0.2493 0.2443 0.1932 0.1741
0.1718 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12581759
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405268.72004976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56104600
PAW double counting = 61538.34691339 -59917.00300880
entropy T*S EENTRO = -0.00001567
eigenvalues EBANDS = -2594.74179224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62208604 eV
energy without entropy = -416.62207036 energy(sigma->0) = -416.62208081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.1024093E+00 (-0.1656810E-03)
number of electron 674.0000010 magnetization -0.2851168
augmentation part 200.2395700 magnetization -0.1801391
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.069171 electrons x Angstroem
Tr[quadrupol] -14313.720138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 2.838985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18158E-01 rms(broyden)= 0.18157E-01
rms(prec ) = 0.19772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
23.8636 10.0464 2.7404 2.7404 2.1489 1.6646 1.6646 1.5320 1.5320 1.4336
1.4336 1.0961 1.0961 0.8276 0.8276 0.6927 0.6927 0.6161 0.6161 0.6625
0.6625 0.6239 0.5390 0.5390 0.1080 0.3823 0.3761 0.2816 0.2816 0.3421
0.3099 0.3045 0.2043 0.2071 0.2693 0.2569 0.2446 0.2489 0.2488 0.1932
0.1741 0.1718 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49118243
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405267.66533739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46480795
PAW double counting = 61538.73107946 -59917.38193671
entropy T*S EENTRO = -0.00002555
eigenvalues EBANDS = -2595.17326903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72449537 eV
energy without entropy = -416.72446982 energy(sigma->0) = -416.72448685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.4714590E-01 (-0.8992058E-04)
number of electron 674.0000010 magnetization -0.2285675
augmentation part 200.2386197 magnetization -0.1405108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.060948 electrons x Angstroem
Tr[quadrupol] -14313.696263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 2.319646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15213E-01 rms(broyden)= 0.15213E-01
rms(prec ) = 0.17052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
23.7695 11.0181 2.7945 2.7945 2.1357 1.6655 1.6655 1.7117 1.5455 1.5455
1.3607 1.1119 1.1119 0.8338 0.8338 0.6937 0.6937 0.6157 0.6157 0.6976
0.6976 0.6894 0.5593 0.5593 0.4713 0.1080 0.3897 0.3626 0.2816 0.2816
0.3262 0.3074 0.3013 0.2043 0.2071 0.2684 0.2568 0.2493 0.2441 0.2464
0.1932 0.1741 0.1718 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97187544
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405267.77717338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42339086
PAW double counting = 61540.46848913 -59919.14045204
entropy T*S EENTRO = -0.00019423
eigenvalues EBANDS = -2594.52658052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77164128 eV
energy without entropy = -416.77144704 energy(sigma->0) = -416.77157653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.1042670E-01 (-0.3341972E-04)
number of electron 674.0000010 magnetization -0.1554030
augmentation part 200.2392691 magnetization -0.0868332
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.054358 electrons x Angstroem
Tr[quadrupol] -14313.715577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.906658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10915E-01 rms(broyden)= 0.10914E-01
rms(prec ) = 0.11479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
23.4687 11.4839 2.7311 1.4457 1.4457 1.8058 1.8058 2.0608 1.9009 1.0912
1.0912 0.7071 0.7071 0.7614 0.7614 0.6295 0.6295 0.5774 0.5774 0.5684
0.4041 0.4041 0.3916 0.3556 0.3399 0.3255 0.3034 0.3034 0.1639 0.1688
0.1742 0.1921 0.1921 0.2033 0.2091 0.2687 0.2585 0.2488 0.2444 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55890898
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405268.76135217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41484008
PAW double counting = 61539.95797901 -59918.64537003
entropy T*S EENTRO = -0.00024402
eigenvalues EBANDS = -2593.11583329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78206797 eV
energy without entropy = -416.78182396 energy(sigma->0) = -416.78198663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.2558786E-02 (-0.1481827E-04)
number of electron 674.0000010 magnetization -0.0663505
augmentation part 200.2394323 magnetization -0.0166705
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.050178 electrons x Angstroem
Tr[quadrupol] -14313.748152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.760039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74821E-02 rms(broyden)= 0.74818E-02
rms(prec ) = 0.76756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
23.2931 11.7109 2.7796 2.3689 1.4591 1.4591 1.9907 1.8323 1.8323 1.1726
1.1726 0.8501 0.8501 0.7015 0.7015 0.6331 0.6331 0.5528 0.5528 0.5921
0.4843 0.4843 0.3914 0.3536 0.3536 0.3471 0.1497 0.3141 0.3065 0.2965
0.1675 0.1738 0.1763 0.1932 0.2035 0.2074 0.2680 0.2580 0.2487 0.2444
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41230289
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405269.95658284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41596271
PAW double counting = 61539.67462791 -59918.37183708
entropy T*S EENTRO = -0.00025857
eigenvalues EBANDS = -2591.76784525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78462676 eV
energy without entropy = -416.78436819 energy(sigma->0) = -416.78454057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.1125591E-03 (-0.9198838E-05)
number of electron 674.0000010 magnetization -0.0201407
augmentation part 200.2387514 magnetization 0.0082987
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.045173 electrons x Angstroem
Tr[quadrupol] -14313.772677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.449714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44399E-02 rms(broyden)= 0.44396E-02
rms(prec ) = 0.50238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
23.1926 11.8989 3.0998 2.4067 1.4532 1.4532 2.0489 1.8747 1.8747 1.2213
1.2213 0.8947 0.8947 0.7009 0.7009 0.6641 0.6641 0.5211 0.5211 0.6076
0.5554 0.5554 0.1486 0.3946 0.3828 0.3708 0.3610 0.1676 0.1739 0.1755
0.1932 0.2035 0.2075 0.3342 0.2937 0.3093 0.3079 0.2679 0.2578 0.2482
0.2442 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10199186
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405271.22328209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42163958
PAW double counting = 61539.27724922 -59917.97690406
entropy T*S EENTRO = -0.00032498
eigenvalues EBANDS = -2590.19388721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78451420 eV
energy without entropy = -416.78418922 energy(sigma->0) = -416.78440587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8235
total energy-change (2. order) :-0.5028551E-03 (-0.4580797E-05)
number of electron 674.0000010 magnetization -0.0173854
augmentation part 200.2380000 magnetization -0.0030086
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.041739 electrons x Angstroem
Tr[quadrupol] -14313.795461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.339502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44059E-02 rms(broyden)= 0.44057E-02
rms(prec ) = 0.55727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
23.1929 12.0528 3.3787 2.3236 1.4532 1.4532 2.0513 1.8646 1.8646 1.2795
1.2795 0.9522 0.9522 0.7068 0.7068 0.7220 0.7220 0.5901 0.5901 0.6045
0.6045 0.5898 0.1418 0.4000 0.4000 0.3934 0.3571 0.3444 0.1677 0.1741
0.1741 0.1932 0.2035 0.2075 0.3213 0.3060 0.3060 0.2829 0.2678 0.2578
0.2482 0.2443 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99178921
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405272.20621252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42632019
PAW double counting = 61538.58862940 -59917.28671482
entropy T*S EENTRO = -0.00034879
eigenvalues EBANDS = -2589.10748320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78501705 eV
energy without entropy = -416.78466826 energy(sigma->0) = -416.78490079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7826
total energy-change (2. order) :-0.1988462E-02 (-0.3417165E-05)
number of electron 674.0000010 magnetization -0.0120980
augmentation part 200.2375353 magnetization -0.0040758
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.038833 electrons x Angstroem
Tr[quadrupol] -14313.803113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.130381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31875E-02 rms(broyden)= 0.31873E-02
rms(prec ) = 0.37929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
23.2123 12.1917 3.4761 2.4715 1.4640 1.4640 1.8956 1.8956 1.8107 1.4350
1.4350 0.9476 0.9476 0.7148 0.7148 0.8568 0.8568 0.6513 0.6513 0.5720
0.5720 0.5684 0.5684 0.4168 0.1413 0.3929 0.3643 0.3482 0.1676 0.1741
0.1741 0.1932 0.2035 0.2075 0.3310 0.3166 0.3071 0.3010 0.2757 0.2678
0.2578 0.2484 0.2443 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78267494
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405272.82901676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42805362
PAW double counting = 61537.75549361 -59916.45116058
entropy T*S EENTRO = -0.00032466
eigenvalues EBANDS = -2588.28172914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78700552 eV
energy without entropy = -416.78668086 energy(sigma->0) = -416.78689730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7317
total energy-change (2. order) :-0.1282746E-02 (-0.1993616E-05)
number of electron 674.0000010 magnetization 0.0190056
augmentation part 200.2377817 magnetization 0.0241489
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036872 electrons x Angstroem
Tr[quadrupol] -14313.802659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.963279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23658E-02 rms(broyden)= 0.23655E-02
rms(prec ) = 0.25172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
14.5186 12.0811 3.0948 2.5238 2.1645 1.7718 1.7718 1.2012 1.2012 1.3493
1.0216 0.8573 0.8573 0.7035 0.7035 0.6882 0.6882 0.5556 0.5556 0.5185
0.5185 0.0889 0.4100 0.3876 0.3702 0.1672 0.1743 0.1723 0.1930 0.2059
0.3401 0.3162 0.3056 0.2978 0.2693 0.2717 0.2575 0.2422 0.2474 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61557696
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405273.13287981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42786743
PAW double counting = 61537.42544043 -59916.12229907
entropy T*S EENTRO = -0.00029409
eigenvalues EBANDS = -2587.81070358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78828826 eV
energy without entropy = -416.78799418 energy(sigma->0) = -416.78819023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6978
total energy-change (2. order) : 0.2031084E-03 (-0.1604068E-05)
number of electron 674.0000010 magnetization -0.0061807
augmentation part 200.2379459 magnetization -0.0067807
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.034991 electrons x Angstroem
Tr[quadrupol] -14313.804800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 0.705335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15912E-02 rms(broyden)= 0.15909E-02
rms(prec ) = 0.18663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
14.3895 12.0776 3.0982 2.3445 2.3445 1.7818 1.7818 1.2567 1.2567 1.5795
0.8446 0.8446 0.8471 0.8471 0.7162 0.7162 0.6753 0.6753 0.5581 0.5581
0.5186 0.5186 0.0923 0.3900 0.3873 0.3614 0.1672 0.1742 0.1721 0.1930
0.2058 0.3293 0.3115 0.3055 0.2972 0.2697 0.2680 0.2575 0.2415 0.2468
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35763710
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405273.69462709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43011847
PAW double counting = 61537.43480277 -59916.13407002
entropy T*S EENTRO = -0.00029394
eigenvalues EBANDS = -2586.99065591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78808515 eV
energy without entropy = -416.78779122 energy(sigma->0) = -416.78798718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) :-0.8676915E-03 (-0.5679426E-06)
number of electron 674.0000010 magnetization -0.0055109
augmentation part 200.2378874 magnetization -0.0010156
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.034437 electrons x Angstroem
Tr[quadrupol] -14313.791692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.488672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15561E-02 rms(broyden)= 0.15558E-02
rms(prec ) = 0.18151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
14.4327 12.1576 3.0268 2.4277 2.4277 1.8253 1.8253 1.2780 1.2780 1.6191
0.9437 0.9437 0.8568 0.8568 0.7401 0.7401 0.6935 0.6935 0.5568 0.5568
0.5199 0.5199 0.0914 0.3986 0.3860 0.3663 0.1672 0.1743 0.1721 0.3414
0.1930 0.2059 0.3148 0.3052 0.3033 0.2858 0.2332 0.2697 0.2659 0.2567
0.2444 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14097494
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405273.69242187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42906232
PAW double counting = 61537.32505262 -59916.02394575
entropy T*S EENTRO = -0.00028806
eigenvalues EBANDS = -2586.77639051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78895285 eV
energy without entropy = -416.78866478 energy(sigma->0) = -416.78885682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5524
total energy-change (2. order) :-0.3565869E-03 (-0.3186059E-06)
number of electron 674.0000010 magnetization -0.0171638
augmentation part 200.2377627 magnetization -0.0129433
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.034005 electrons x Angstroem
Tr[quadrupol] -14313.783279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.279630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10032E-02 rms(broyden)= 0.10027E-02
rms(prec ) = 0.10560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
14.2825 12.1298 2.9698 2.9698 2.4522 1.2812 1.2812 1.7745 1.7745 1.7525
1.1199 1.1199 0.8699 0.8699 0.7308 0.7308 0.7081 0.7081 0.5740 0.5740
0.5276 0.5276 0.0936 0.4688 0.4007 0.3672 0.3650 0.1671 0.1743 0.1720
0.1929 0.2059 0.2171 0.3234 0.3130 0.3028 0.2976 0.2438 0.2460 0.2703
0.2687 0.2626 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93193353
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405273.85707621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42934579
PAW double counting = 61537.30607941 -59916.00486555
entropy T*S EENTRO = -0.00028125
eigenvalues EBANDS = -2586.40344861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78930943 eV
energy without entropy = -416.78902819 energy(sigma->0) = -416.78921568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6636
total energy-change (2. order) :-0.5430427E-03 (-0.5433740E-06)
number of electron 674.0000010 magnetization -0.0177612
augmentation part 200.2376853 magnetization -0.0114726
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.031485 electrons x Angstroem
Tr[quadrupol] -14313.852569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.574074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16084E-02 rms(broyden)= 0.16081E-02
rms(prec ) = 0.21049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
14.3461 12.0935 3.6083 2.8841 2.4246 2.0949 1.2807 1.2807 1.6926 1.6926
1.2049 1.2049 0.8762 0.8762 0.7162 0.7162 0.7365 0.7365 0.6788 0.5208
0.5208 0.5654 0.5388 0.0732 0.4736 0.3970 0.3731 0.3581 0.1670 0.1743
0.1720 0.1929 0.2060 0.2178 0.3247 0.2438 0.2461 0.2566 0.2611 0.2687
0.2701 0.3104 0.3045 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22638292
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.08319512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42979835
PAW double counting = 61537.23666945 -59915.93579034
entropy T*S EENTRO = -0.00027899
eigenvalues EBANDS = -2587.47244220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78985247 eV
energy without entropy = -416.78957348 energy(sigma->0) = -416.78975948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4397
total energy-change (2. order) :-0.3283084E-03 (-0.2220732E-06)
number of electron 674.0000010 magnetization -0.0089114
augmentation part 200.2376989 magnetization -0.0028740
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.030109 electrons x Angstroem
Tr[quadrupol] -14313.881233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.044254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12162E-02 rms(broyden)= 0.12159E-02
rms(prec ) = 0.15162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
10.9242 10.5109 3.5245 2.6459 2.6459 2.0917 1.4885 1.4885 1.3287 1.3287
1.0685 0.7576 0.7576 0.8395 0.7693 0.7693 0.7406 0.5468 0.5468 0.0777
0.4978 0.4466 0.4466 0.4023 0.3833 0.3589 0.1670 0.1742 0.1720 0.1927
0.2175 0.3319 0.3107 0.3057 0.2930 0.2667 0.2701 0.2540 0.2440 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69656560
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.22336588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43007982
PAW double counting = 61537.23402384 -59915.93371144
entropy T*S EENTRO = -0.00027648
eigenvalues EBANDS = -2587.80249971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79018078 eV
energy without entropy = -416.78990430 energy(sigma->0) = -416.79008862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6442
total energy-change (2. order) :-0.2274047E-03 (-0.4307268E-06)
number of electron 674.0000010 magnetization -0.0104924
augmentation part 200.2376460 magnetization -0.0067456
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.030042 electrons x Angstroem
Tr[quadrupol] -14313.884891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 2.039727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12609E-02 rms(broyden)= 0.12605E-02
rms(prec ) = 0.17113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
11.1733 10.2217 3.5923 2.7209 2.2149 2.0901 1.5143 1.5143 1.3571 1.3571
1.1074 0.7474 0.7474 0.8064 0.8064 0.8440 0.7477 0.0165 0.6633 0.5188
0.5188 0.5256 0.4683 0.3910 0.3910 0.1670 0.1718 0.1742 0.1927 0.2093
0.3494 0.3330 0.3146 0.3078 0.3078 0.2946 0.2696 0.2667 0.2537 0.2462
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69203807
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.43511117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43075873
PAW double counting = 61537.26360476 -59915.96402390
entropy T*S EENTRO = -0.00026881
eigenvalues EBANDS = -2587.58640933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79040819 eV
energy without entropy = -416.79013938 energy(sigma->0) = -416.79031858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.7382488E-04 (-0.3352416E-07)
number of electron 674.0000010 magnetization -0.0104700
augmentation part 200.2376469 magnetization -0.0066275
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.030018 electrons x Angstroem
Tr[quadrupol] -14313.884417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 2.038121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99808E-03 rms(broyden)= 0.99765E-03
rms(prec ) = 0.13142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
11.1851 10.1636 4.0526 2.7675 2.0880 2.0880 1.5108 1.5108 1.4365 1.2928
1.0268 0.9617 0.9617 0.7357 0.7357 0.8548 0.7438 0.6878 0.0290 0.5586
0.5586 0.5429 0.4560 0.4051 0.3881 0.1669 0.1741 0.1716 0.1921 0.1994
0.3616 0.3332 0.3167 0.3124 0.2964 0.2964 0.2960 0.2444 0.2444 0.2469
0.2658 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69043282
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.44070251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43073018
PAW double counting = 61537.22162499 -59915.92196636
entropy T*S EENTRO = -0.00027524
eigenvalues EBANDS = -2587.57932935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79048201 eV
energy without entropy = -416.79020678 energy(sigma->0) = -416.79039027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.1675545E-03 (-0.5501563E-07)
number of electron 674.0000010 magnetization -0.0090948
augmentation part 200.2376180 magnetization -0.0054562
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.030095 electrons x Angstroem
Tr[quadrupol] -14313.878695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.953514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10836E-02 rms(broyden)= 0.10832E-02
rms(prec ) = 0.14370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
11.2659 10.0369 4.3367 2.8096 2.3613 2.1142 1.4960 1.4960 1.3676 1.2222
1.2222 1.2370 0.7395 0.7395 0.9252 0.8480 0.7394 0.7394 0.6666 0.5674
0.5674 0.0369 0.5247 0.3898 0.3898 0.3529 0.3529 0.1670 0.1715 0.1741
0.1818 0.1935 0.3272 0.3272 0.3189 0.3112 0.2962 0.2392 0.2468 0.2440
0.2601 0.2670 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60582557
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.47173624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43080863
PAW double counting = 61537.22448200 -59915.92473771
entropy T*S EENTRO = -0.00027472
eigenvalues EBANDS = -2587.46402057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79064957 eV
energy without entropy = -416.79037485 energy(sigma->0) = -416.79055799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3594
total energy-change (2. order) :-0.1984138E-03 (-0.6537809E-07)
number of electron 674.0000010 magnetization -0.0080208
augmentation part 200.2376035 magnetization -0.0048105
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.030378 electrons x Angstroem
Tr[quadrupol] -14313.870228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.881290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85515E-03 rms(broyden)= 0.85466E-03
rms(prec ) = 0.11302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
11.1358 10.5676 4.6309 2.8326 2.3022 2.1645 1.5008 1.5008 1.5946 1.5946
1.3169 1.2463 0.9757 0.7482 0.7482 0.8052 0.7426 0.7426 0.6742 0.5775
0.5775 0.0371 0.5425 0.4340 0.3872 0.3872 0.3911 0.1669 0.1776 0.1715
0.1742 0.1933 0.3556 0.3285 0.3116 0.3116 0.3099 0.2956 0.2345 0.2438
0.2470 0.2576 0.2667 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53360033
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.43233429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43052814
PAW double counting = 61537.25818442 -59915.95805143
entropy T*S EENTRO = -0.00027968
eigenvalues EBANDS = -2587.43149894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79084798 eV
energy without entropy = -416.79056830 energy(sigma->0) = -416.79075475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3937
total energy-change (2. order) :-0.1785980E-03 (-0.9453924E-07)
number of electron 674.0000010 magnetization -0.0082964
augmentation part 200.2375823 magnetization -0.0056019
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.030404 electrons x Angstroem
Tr[quadrupol] -14313.861746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.792178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45938E-03 rms(broyden)= 0.45843E-03
rms(prec ) = 0.49728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
11.5911 5.1072 5.1072 2.7785 2.2758 2.2758 1.4674 1.4674 1.0494 1.0494
1.1736 0.6906 0.6906 0.8928 0.8027 0.0345 0.6677 0.6418 0.6418 0.5579
0.5579 0.4866 0.4011 0.3836 0.3836 0.3683 0.1669 0.1716 0.1781 0.1933
0.3345 0.2306 0.3131 0.3082 0.2972 0.2549 0.2437 0.2462 0.2694 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44448847
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.41166160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43035078
PAW double counting = 61537.24504101 -59915.94470510
entropy T*S EENTRO = -0.00027988
eigenvalues EBANDS = -2587.36326371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79102658 eV
energy without entropy = -416.79074670 energy(sigma->0) = -416.79093328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3146
total energy-change (2. order) :-0.8359519E-04 (-0.3643796E-07)
number of electron 674.0000010 magnetization -0.0023706
augmentation part 200.2376273 magnetization 0.0001815
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.030444 electrons x Angstroem
Tr[quadrupol] -14313.854795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.703681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40732E-03 rms(broyden)= 0.40627E-03
rms(prec ) = 0.41746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
11.5991 5.2177 5.2177 2.7770 2.2623 2.2623 1.5558 1.5558 1.0118 1.0118
1.2172 1.0166 0.7333 0.7333 0.8396 0.7582 0.6731 0.6345 0.6107 0.6107
0.0330 0.4875 0.3979 0.3979 0.3951 0.3702 0.1669 0.1716 0.1933 0.1781
0.2292 0.3347 0.3267 0.3143 0.3085 0.2969 0.2535 0.2435 0.2461 0.2675
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35599115
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.39137672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43010955
PAW double counting = 61537.18641387 -59915.88610186
entropy T*S EENTRO = -0.00028158
eigenvalues EBANDS = -2587.29486806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79111017 eV
energy without entropy = -416.79082860 energy(sigma->0) = -416.79101632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.7348390E-04 (-0.4714047E-07)
number of electron 674.0000010 magnetization -0.0010286
augmentation part 200.2375972 magnetization -0.0001069
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.030540 electrons x Angstroem
Tr[quadrupol] -14313.848553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.617915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19649E-03 rms(broyden)= 0.19432E-03
rms(prec ) = 0.21270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
11.6371 5.2312 5.2312 2.7846 2.3047 2.3047 1.6916 1.6916 1.0500 1.0500
1.2354 1.1221 0.7264 0.7264 0.8424 0.8424 0.6721 0.6444 0.6444 0.0388
0.5998 0.4731 0.4731 0.3983 0.3916 0.3756 0.3756 0.1669 0.1716 0.1777
0.1933 0.2193 0.3342 0.3237 0.3083 0.2938 0.2961 0.2520 0.2427 0.2461
0.2701 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27022561
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.40459312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43018354
PAW double counting = 61537.20789203 -59915.90761871
entropy T*S EENTRO = -0.00028228
eigenvalues EBANDS = -2587.19599418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79118366 eV
energy without entropy = -416.79090138 energy(sigma->0) = -416.79108956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3322
total energy-change (2. order) :-0.6274970E-04 (-0.4602709E-07)
number of electron 674.0000010 magnetization -0.0003218
augmentation part 200.2375987 magnetization 0.0001637
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.030663 electrons x Angstroem
Tr[quadrupol] -14313.842325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.532976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16816E-03 rms(broyden)= 0.16563E-03
rms(prec ) = 0.19728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
11.7488 5.2865 5.2865 2.9099 2.5260 2.5260 1.9804 1.5602 1.0440 1.0440
1.2375 1.0990 1.0990 0.7147 0.7147 0.7971 0.7058 0.6785 0.6262 0.5915
0.5915 0.0392 0.5257 0.4048 0.4048 0.3922 0.3702 0.1669 0.1716 0.1770
0.1937 0.1909 0.3388 0.3337 0.3135 0.3082 0.2970 0.2414 0.2461 0.2512
0.2720 0.2672 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18528646
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.39143056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43010958
PAW double counting = 61537.20377508 -59915.90352641
entropy T*S EENTRO = -0.00028138
eigenvalues EBANDS = -2587.12418264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79124641 eV
energy without entropy = -416.79096503 energy(sigma->0) = -416.79115262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3847
total energy-change (2. order) :-0.6722294E-04 (-0.8534337E-07)
number of electron 674.0000010 magnetization -0.0008132
augmentation part 200.2376060 magnetization -0.0006178
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.030816 electrons x Angstroem
Tr[quadrupol] -14313.831009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.356716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14793E-03 rms(broyden)= 0.14504E-03
rms(prec ) = 0.18924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
11.8689 5.3171 5.3171 3.4920 2.7864 2.2721 1.7973 1.7973 1.0604 1.0604
1.2191 1.1309 1.1309 0.7124 0.7124 0.8175 0.8175 0.6790 0.6434 0.6434
0.0353 0.6169 0.5102 0.4330 0.4330 0.3967 0.3743 0.3743 0.1935 0.1668
0.1715 0.1766 0.1798 0.3327 0.3327 0.3217 0.3094 0.2973 0.2414 0.2500
0.2461 0.2623 0.2726 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00902639
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.36909791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42999382
PAW double counting = 61537.20590518 -59915.90567672
entropy T*S EENTRO = -0.00028238
eigenvalues EBANDS = -2586.97018548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79131363 eV
energy without entropy = -416.79103125 energy(sigma->0) = -416.79121950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.3022586E-04 (-0.3549865E-07)
number of electron 674.0000010 magnetization -0.0004765
augmentation part 200.2376045 magnetization -0.0002162
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.030965 electrons x Angstroem
Tr[quadrupol] -14313.797074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.716566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17095E-03 rms(broyden)= 0.16846E-03
rms(prec ) = 0.22621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
11.6160 6.4661 6.0128 2.6739 2.2578 1.8996 1.8996 1.5519 1.4818 1.0987
1.0987 0.6216 0.6216 0.8100 0.7045 0.7045 0.7522 0.0284 0.6551 0.6242
0.5019 0.1668 0.1713 0.1772 0.1772 0.4136 0.4136 0.3867 0.3716 0.3716
0.3420 0.3277 0.2429 0.2463 0.3095 0.2924 0.2924 0.2661 0.2680 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36887558
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.34570833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42988413
PAW double counting = 61537.21033332 -59915.91007012
entropy T*S EENTRO = -0.00028180
eigenvalues EBANDS = -2586.35338010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79134386 eV
energy without entropy = -416.79106206 energy(sigma->0) = -416.79124992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2759
total energy-change (2. order) :-0.1093228E-04 (-0.2277866E-07)
number of electron 674.0000010 magnetization -0.0008771
augmentation part 200.2375961 magnetization -0.0007149
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.030953 electrons x Angstroem
Tr[quadrupol] -14313.782509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.439242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96180E-04 rms(broyden)= 0.91687E-04
rms(prec ) = 0.11471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
11.7137 6.9547 6.2099 3.0467 2.2588 1.9430 1.9430 1.5468 1.5468 1.1723
1.1119 0.9458 0.6225 0.6225 0.6945 0.6945 0.7594 0.0347 0.6593 0.6240
0.5166 0.5166 0.5004 0.3925 0.3749 0.3749 0.1666 0.1711 0.1758 0.1748
0.3466 0.3242 0.3103 0.2929 0.2929 0.2789 0.2682 0.2660 0.2384 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09155180
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.33594001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42985565
PAW double counting = 61537.22329816 -59915.92297287
entropy T*S EENTRO = -0.00028269
eigenvalues EBANDS = -2586.08586830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79135479 eV
energy without entropy = -416.79107210 energy(sigma->0) = -416.79126056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3038
total energy-change (2. order) :-0.1431054E-04 (-0.3658227E-07)
number of electron 674.0000010 magnetization -0.0007918
augmentation part 200.2375978 magnetization -0.0005748
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.030890 electrons x Angstroem
Tr[quadrupol] -14313.781885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.438343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10435E-03 rms(broyden)= 0.10022E-03
rms(prec ) = 0.14173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
11.7272 6.9706 6.2882 3.0088 2.2454 2.0798 2.0798 1.7920 1.3965 1.3965
1.0375 1.0375 0.6153 0.6153 0.6898 0.6898 0.7569 0.6909 0.6605 0.6057
0.0375 0.5217 0.4914 0.3948 0.3793 0.3793 0.1668 0.1743 0.1743 0.1718
0.1939 0.3493 0.3254 0.3254 0.2430 0.2464 0.3043 0.2965 0.2831 0.2831
0.2657 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09065321
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.32113783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42977727
PAW double counting = 61537.22215387 -59915.92180799
entropy T*S EENTRO = -0.00028295
eigenvalues EBANDS = -2586.09972814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79136910 eV
energy without entropy = -416.79108615 energy(sigma->0) = -416.79127478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2390
total energy-change (2. order) :-0.3804955E-05 (-0.8410013E-08)
number of electron 674.0000010 magnetization -0.0007918
augmentation part 200.2375978 magnetization -0.0005748
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.030894 electrons x Angstroem
Tr[quadrupol] -14313.781656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.438398 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09070743
Ewald energy TEWEN = 355410.85837015
-Hartree energ DENC = -405274.31647499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42975921
PAW double counting = 61537.23264378 -59915.93228647
entropy T*S EENTRO = -0.00028297
eigenvalues EBANDS = -2586.10444235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79137290 eV
energy without entropy = -416.79108993 energy(sigma->0) = -416.79127858
--------------------------------------------------------------------------------------------------------
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 -73.9335 2 -73.9262 3 -73.9301 4 -73.9295 5 -73.9246
6 -73.9157 7 -73.9218 8 -73.9238 9 -73.9314 10 -73.9256
11 -73.9338 12 -73.9189 13 -73.9302 14 -73.9333 15 -73.9319
16 -73.9279 17 -74.4579 18 -74.4569 19 -74.4468 20 -74.4440
21 -74.4517 22 -74.4472 23 -74.4371 24 -74.4557 25 -74.4398
26 -74.4452 27 -74.4476 28 -74.4469 29 -74.4572 30 -74.4582
31 -74.4522 32 -74.4446 33 -74.4491 34 -74.4336 35 -74.4683
36 -74.4567 37 -74.4496 38 -74.4482 39 -74.4527 40 -74.4578
41 -74.4318 42 -74.4305 43 -74.4302 44 -74.4352 45 -74.4281
46 -74.4471 47 -74.4967 48 -74.4396 49 -73.8982 50 -73.9398
51 -73.9355 52 -73.9397 53 -74.0799 54 -73.9135 55 -73.9279
56 -73.9472 57 -73.9469 58 -73.9293 59 -73.9418 60 -73.9196
61 -73.9448 62 -73.9194 63 -73.9192 64 -73.9507 65 -41.0821
66 -40.4395 67 -40.2695 68 -40.5382 69 -76.6378 70 -76.9045
71 -76.6262 72 -76.1203 73 -94.9945
E-fermi : -0.2764 XC(G=0): -5.1204 alpha+bet : -5.3832
Fermi energy: -0.2764140684
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2168 1.00000
2 -21.5660 1.00000
3 -20.9602 1.00000
4 -20.6336 1.00000
5 -12.8505 1.00000
6 -9.8878 1.00000
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319 -0.4117 1.00044
320 -0.4070 1.00069
321 -0.4038 1.00093
322 -0.3060 0.91659
323 -0.2895 0.71277
324 -0.2473 0.08852
325 -0.2459 0.07507
326 -0.2433 0.05400
327 -0.2364 0.00998
328 -0.2347 0.00160
329 -0.2342 -0.00040
330 -0.2336 -0.00303
331 -0.2288 -0.01950
332 -0.2266 -0.02483
333 -0.2242 -0.02910
334 -0.2213 -0.03273
335 -0.2104 -0.03423
336 -0.1806 -0.01040
337 -0.1801 -0.01009
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340 -0.0260 -0.00000
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343 0.0024 -0.00000
344 0.0035 -0.00000
345 0.0050 -0.00000
346 0.0125 -0.00000
347 0.0191 -0.00000
348 0.0213 -0.00000
349 0.0266 -0.00000
350 0.0274 -0.00000
351 0.0314 -0.00000
352 0.0342 -0.00000
353 0.1327 -0.00000
354 0.3043 -0.00000
355 0.3062 -0.00000
356 0.3124 -0.00000
357 0.3350 -0.00000
358 0.3354 -0.00000
359 0.3380 -0.00000
360 0.4082 -0.00000
361 0.6605 -0.00000
362 0.6745 -0.00000
363 0.7278 -0.00000
364 1.7861 0.00000
365 1.7878 0.00000
366 1.7904 0.00000
367 1.7910 0.00000
368 1.7918 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.79127
E6 (eV) : -19.9863
E8 (eV) : -17.8050
% 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 390905.60978390407.71086************ -270.07318 -232.17295 5.22734
Hartree401142.83266400753.04499************ -195.60362 -180.66020 30.37603
E(xc) -2991.84732 -2992.08510 -3010.08100 -0.27135 -0.24742 -0.13323
Local ************************810377.16409 452.47593 413.61669 -38.31723
n-local 306.37950 300.65928 241.67700 0.24409 1.89706 1.31170
augment 3337.03924 3338.87316 3448.67675 0.69135 -1.09630 -0.48937
Kinetic 9873.70912 9874.50893 10144.36109 12.62714 -0.09948 4.52226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76737 -39.69592 -26.84896 0.02448 0.01882 -0.01513
-------------------------------------------------------------------------------------
Total -66.98947 -64.99810 4.32239 0.11483 1.25621 2.48237
in kB -34.70437 -33.67273 2.23924 0.05949 0.65079 1.28601
external pressure = -22.05 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
-----------------------------------------------------------------------------------------------
-.264E+00 -.100E+00 0.288E+04 0.255E+00 0.109E+00 -.288E+04 0.490E-02 -.524E-02 -.106E+01 0.114E-03 -.129E-03 -.118E-02
-.625E-01 0.112E+00 0.288E+04 0.555E-01 -.979E-01 -.288E+04 0.133E-01 -.864E-02 -.101E+01 -.277E-03 0.166E-03 -.102E-02
0.283E+00 -.462E+00 0.288E+04 -.257E+00 0.449E+00 -.288E+04 -.227E-01 0.198E-01 -.103E+01 -.191E-03 0.163E-03 -.119E-02
0.989E+00 0.486E-01 0.288E+04 -.981E+00 -.141E-01 -.287E+04 -.124E-01 -.345E-01 -.102E+01 -.109E-03 0.167E-03 -.106E-02
0.871E-01 -.274E-02 0.288E+04 -.101E+00 -.212E-01 -.288E+04 0.143E-01 0.285E-01 -.104E+01 0.230E-03 -.183E-03 -.112E-02
0.128E+00 0.118E+01 0.288E+04 -.125E+00 -.114E+01 -.287E+04 0.466E-02 -.408E-01 -.107E+01 0.239E-03 -.114E-03 -.112E-02
0.220E+00 0.289E+00 0.288E+04 -.185E+00 -.302E+00 -.288E+04 -.364E-01 0.218E-01 -.105E+01 0.195E-03 -.141E-03 -.123E-02
0.271E+00 0.147E+00 0.288E+04 -.297E+00 -.145E+00 -.288E+04 0.285E-01 0.534E-02 -.104E+01 -.162E-03 0.906E-04 -.972E-03
-.189E+00 -.185E+00 0.287E+04 0.206E+00 0.216E+00 -.287E+04 -.109E-01 -.290E-01 -.103E+01 0.296E-03 -.164E-04 -.124E-02
-.108E+00 -.758E+00 0.288E+04 0.871E-01 0.753E+00 -.288E+04 0.165E-01 0.105E-01 -.105E+01 0.185E-03 -.237E-03 -.121E-02
-.739E+00 -.138E+00 0.288E+04 0.731E+00 0.143E+00 -.287E+04 0.457E-02 0.329E-02 -.102E+01 0.895E-04 -.463E-04 -.118E-02
0.836E-01 -.871E+00 0.288E+04 -.812E-01 0.884E+00 -.288E+04 0.442E-02 -.119E-01 -.100E+01 -.108E-03 0.579E-04 -.119E-02
-.177E+00 0.629E+00 0.288E+04 0.201E+00 -.626E+00 -.288E+04 -.290E-01 0.146E-02 -.108E+01 0.209E-03 -.357E-04 -.125E-02
-.120E+00 0.214E+00 0.288E+04 0.137E+00 -.206E+00 -.288E+04 -.136E-01 -.172E-02 -.104E+01 -.239E-03 0.850E-04 -.125E-02
-.271E+00 0.391E+00 0.288E+04 0.278E+00 -.380E+00 -.288E+04 -.708E-02 -.106E-01 -.101E+01 -.286E-03 0.158E-03 -.109E-02
-.603E-01 -.366E-01 0.288E+04 0.379E-01 0.372E-01 -.288E+04 0.264E-01 0.268E-03 -.104E+01 -.186E-03 0.991E-05 -.110E-02
0.789E+00 -.179E+01 0.107E+04 -.786E+00 0.180E+01 -.107E+04 -.655E-02 -.134E-01 -.416E+00 0.251E-05 -.127E-03 -.347E-02
-.100E+01 0.531E+00 0.107E+04 0.101E+01 -.519E+00 -.107E+04 -.195E-01 -.209E-01 -.422E+00 0.257E-03 -.153E-03 -.350E-02
-.213E+01 -.163E+01 0.107E+04 0.210E+01 0.167E+01 -.107E+04 0.239E-01 -.498E-01 -.418E+00 -.141E-03 0.273E-03 -.334E-02
0.443E+01 0.961E+00 0.107E+04 -.440E+01 -.943E+00 -.107E+04 -.435E-01 -.275E-01 -.409E+00 0.936E-04 -.279E-03 -.354E-02
-.547E+00 0.119E+01 0.107E+04 0.526E+00 -.118E+01 -.107E+04 0.260E-01 -.133E-01 -.397E+00 -.393E-03 0.124E-03 -.328E-02
0.221E+01 0.396E+01 0.107E+04 -.220E+01 -.396E+01 -.107E+04 -.788E-02 -.130E-01 -.395E+00 -.266E-03 -.434E-04 -.335E-02
0.103E+01 -.939E+00 0.107E+04 -.103E+01 0.970E+00 -.107E+04 -.575E-02 -.350E-01 -.378E+00 -.579E-04 0.174E-03 -.336E-02
0.202E+01 0.240E+01 0.107E+04 -.195E+01 -.239E+01 -.107E+04 -.822E-01 -.188E-01 -.449E+00 0.237E-03 -.122E-03 -.355E-02
-.370E+01 0.621E+00 0.107E+04 0.366E+01 -.564E+00 -.107E+04 0.521E-01 -.638E-01 -.453E+00 -.827E-04 0.132E-03 -.345E-02
-.961E+00 -.570E+01 0.107E+04 0.972E+00 0.571E+01 -.107E+04 -.328E-02 -.109E-01 -.374E+00 -.163E-04 0.253E-03 -.347E-02
0.378E+00 0.129E+01 0.107E+04 -.380E+00 -.130E+01 -.107E+04 0.163E-01 -.695E-02 -.424E+00 -.269E-03 -.343E-04 -.345E-02
0.217E+01 -.602E+01 0.107E+04 -.216E+01 0.601E+01 -.107E+04 -.102E-01 0.249E-01 -.381E+00 0.155E-03 -.132E-03 -.361E-02
-.265E+01 0.334E+01 0.107E+04 0.267E+01 -.333E+01 -.107E+04 -.659E-02 -.160E-01 -.413E+00 0.336E-03 -.879E-04 -.364E-02
-.627E+00 0.236E+00 0.107E+04 0.625E+00 -.247E+00 -.107E+04 0.402E-02 0.142E-01 -.437E+00 0.939E-04 -.304E-04 -.361E-02
-.151E+01 0.485E+01 0.107E+04 0.144E+01 -.483E+01 -.107E+04 0.825E-01 -.268E-01 -.436E+00 -.310E-03 0.562E-05 -.344E-02
0.222E+00 -.217E+01 0.106E+04 -.204E+00 0.205E+01 -.106E+04 -.177E-01 0.915E-01 -.484E+00 0.356E-03 0.457E-04 -.370E-02
0.796E+01 0.191E+02 -.749E+03 -.789E+01 -.190E+02 0.748E+03 -.430E-01 -.857E-01 0.289E+00 -.405E-03 -.290E-04 -.316E-02
0.160E+02 -.537E+01 -.744E+03 -.160E+02 0.536E+01 0.744E+03 -.309E-01 0.821E-02 0.317E+00 0.425E-04 -.283E-03 -.319E-02
0.120E+02 0.115E+02 -.765E+03 -.120E+02 -.115E+02 0.764E+03 -.490E-01 -.676E-01 0.373E+00 0.197E-03 -.147E-03 -.331E-02
0.331E+01 -.299E+01 -.761E+03 -.334E+01 0.294E+01 0.761E+03 0.561E-02 0.384E-01 0.440E+00 0.154E-03 -.177E-03 -.325E-02
0.240E+01 0.140E+02 -.767E+03 -.236E+01 -.139E+02 0.767E+03 -.431E-01 -.286E-01 0.451E+00 -.472E-03 0.230E-04 -.320E-02
-.409E+01 -.654E+01 -.772E+03 0.407E+01 0.652E+01 0.772E+03 0.283E-01 0.106E-01 0.454E+00 -.269E-03 0.177E-03 -.320E-02
0.292E+01 0.606E+01 -.771E+03 -.293E+01 -.609E+01 0.771E+03 0.616E-02 0.269E-01 0.455E+00 -.175E-03 0.928E-04 -.329E-02
0.686E+01 -.784E+01 -.766E+03 -.683E+01 0.788E+01 0.765E+03 -.266E-01 -.226E-01 0.431E+00 -.168E-04 -.203E-03 -.320E-02
-.155E+02 -.740E+01 -.751E+03 0.155E+02 0.735E+01 0.751E+03 0.850E-02 0.683E-01 0.488E+00 -.158E-04 0.217E-03 -.323E-02
-.932E+01 0.152E+02 -.742E+03 0.937E+01 -.152E+02 0.742E+03 -.258E-01 -.373E-01 0.598E+00 -.165E-03 0.116E-03 -.327E-02
-.412E+01 -.789E+01 -.737E+03 0.408E+01 0.790E+01 0.737E+03 0.695E-01 -.262E-01 0.251E+00 -.179E-03 0.122E-03 -.318E-02
-.983E+01 0.694E+01 -.766E+03 0.978E+01 -.694E+01 0.766E+03 0.443E-01 -.303E-02 0.440E+00 0.374E-03 -.544E-06 -.342E-02
-.668E+01 -.165E+02 -.758E+03 0.668E+01 0.165E+02 0.758E+03 0.249E-02 -.572E-02 0.463E+00 0.274E-04 0.236E-03 -.330E-02
-.142E+01 -.155E+01 -.771E+03 0.138E+01 0.157E+01 0.770E+03 0.395E-01 -.373E-01 0.492E+00 0.420E-03 0.121E-04 -.348E-02
0.409E+01 -.228E+02 -.771E+03 -.408E+01 0.225E+02 0.771E+03 -.194E-01 0.245E+00 0.139E+00 0.257E-03 -.116E-03 -.331E-02
-.406E+01 0.649E+01 -.767E+03 0.407E+01 -.645E+01 0.767E+03 0.261E-02 -.652E-01 0.490E+00 0.226E-03 -.446E-04 -.340E-02
0.133E+02 0.643E+02 -.244E+04 -.128E+02 -.647E+02 0.244E+04 -.473E+00 0.367E+00 0.611E+00 -.373E-03 0.790E-04 -.871E-03
0.278E+02 0.631E+02 -.260E+04 -.278E+02 -.632E+02 0.260E+04 -.442E-01 0.691E-01 0.103E+01 -.335E-03 0.575E-04 -.995E-03
0.757E+02 0.615E+02 -.251E+04 -.763E+02 -.627E+02 0.251E+04 0.495E+00 0.107E+01 0.209E+01 -.131E-04 -.108E-03 -.103E-02
-.922E+01 0.754E+02 -.258E+04 0.923E+01 -.753E+02 0.258E+04 -.659E-02 -.908E-01 0.722E+00 -.252E-03 -.412E-04 -.743E-03
0.234E+02 -.929E+02 -.244E+04 -.228E+02 0.940E+02 0.244E+04 -.530E+00 -.110E+01 0.244E+01 -.195E-04 -.168E-03 -.907E-03
0.141E+02 -.270E+02 -.261E+04 -.142E+02 0.272E+02 0.261E+04 0.911E-01 -.177E+00 0.966E+00 0.484E-04 -.217E-03 -.825E-03
0.561E+02 -.278E+02 -.257E+04 -.566E+02 0.280E+02 0.257E+04 0.474E+00 -.209E+00 0.128E+01 0.905E-04 -.215E-03 -.929E-03
0.786E+01 0.536E+01 -.263E+04 -.790E+01 -.530E+01 0.263E+04 0.310E-01 -.340E-01 0.101E+01 -.222E-03 -.887E-05 -.867E-03
0.124E+02 0.175E+02 -.263E+04 -.124E+02 -.176E+02 0.263E+04 0.201E-02 0.633E-01 0.102E+01 0.287E-03 0.588E-04 -.112E-02
-.566E+01 0.144E+02 -.261E+04 0.552E+01 -.144E+02 0.261E+04 0.110E+00 0.815E-02 0.104E+01 0.348E-03 -.550E-05 -.968E-03
-.310E+02 0.217E+02 -.261E+04 0.310E+02 -.217E+02 0.261E+04 0.734E-02 -.891E-02 0.993E+00 0.300E-03 -.155E-04 -.915E-03
-.852E+02 0.264E+02 -.252E+04 0.851E+02 -.265E+02 0.252E+04 0.122E+00 0.102E+00 0.442E+00 0.401E-04 0.161E-03 -.796E-03
-.175E+02 -.324E+02 -.262E+04 0.174E+02 0.324E+02 0.262E+04 0.191E-01 0.592E-01 0.104E+01 -.526E-04 0.170E-03 -.107E-02
-.465E+02 -.865E+02 -.248E+04 0.467E+02 0.863E+02 0.248E+04 -.268E+00 0.307E+00 0.162E+00 -.941E-04 0.190E-03 -.924E-03
-.439E+01 -.610E+02 -.260E+04 0.456E+01 0.612E+02 0.260E+04 -.168E+00 -.177E+00 0.105E+01 0.226E-03 -.589E-04 -.102E-02
-.445E+02 -.317E+02 -.260E+04 0.444E+02 0.317E+02 0.260E+04 0.615E-02 0.101E-01 0.103E+01 0.218E-04 0.127E-03 -.902E-03
-.547E+01 0.334E+02 -.211E+03 0.365E+01 -.343E+02 0.198E+03 0.144E+01 0.412E+00 0.964E+01 -.176E-04 0.137E-04 0.132E-03
-.234E+02 -.547E+01 -.226E+03 0.245E+02 0.364E+01 0.217E+03 -.983E+00 0.949E+00 0.781E+01 -.121E-04 -.527E-06 0.121E-03
-.257E+02 0.446E+02 -.317E+03 0.329E+02 -.506E+02 0.322E+03 -.622E+01 0.505E+01 -.367E+01 0.185E-04 -.147E-04 0.107E-03
0.895E+01 -.929E+02 -.339E+03 -.806E+01 0.101E+03 0.342E+03 -.112E+01 -.761E+01 -.318E+01 0.136E-04 -.100E-04 0.951E-04
-.116E+03 -.239E+03 -.171E+04 0.120E+03 0.273E+03 0.172E+04 -.457E+01 -.323E+02 -.101E+02 -.591E-04 -.701E-04 0.670E-03
0.176E+03 -.193E+02 -.183E+04 -.211E+03 0.432E+01 0.181E+04 0.343E+02 0.163E+02 0.222E+02 0.485E-04 -.102E-03 0.560E-03
-.189E+03 0.225E+03 -.172E+04 0.215E+03 -.244E+03 0.176E+04 -.268E+02 0.200E+02 -.283E+02 -.114E-03 0.897E-04 0.620E-03
0.263E+03 0.670E+02 -.172E+04 -.309E+03 -.705E+02 0.172E+04 0.469E+02 0.258E+01 -.546E+01 0.108E-03 -.299E-04 0.571E-03
-.118E+03 -.592E+01 -.182E+04 0.119E+03 0.111E+02 0.184E+04 -.684E+00 -.465E+01 -.196E+02 -.409E-04 -.223E-04 0.569E-03
-----------------------------------------------------------------------------------------------
-.420E+02 -.801E+00 0.306E+02 -.483E-12 -.924E-13 0.309E-10 0.420E+02 0.802E+00 -.305E+02 -.571E-04 -.148E-03 -.138E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99057 6.35976 0.03899 -0.004364 0.003715 -0.015067
9.60543 8.76046 0.03729 0.006066 0.005980 -0.028124
8.22019 6.35960 0.04158 0.003839 0.006484 -0.005968
6.83387 8.76073 0.04093 -0.004476 0.000190 0.001723
12.37641 3.95853 0.04041 0.000244 0.004387 -0.008348
10.99121 1.55896 0.03877 0.007996 -0.002140 -0.002246
9.60609 3.95916 0.03878 -0.001548 0.009009 -0.009382
2.67488 1.55904 0.03682 0.002506 0.007741 -0.030883
15.14885 8.76060 0.04275 0.005981 0.002037 0.011747
13.76210 6.35992 0.04050 -0.004142 0.006008 -0.018297
12.37609 8.76017 0.04049 -0.004027 0.007921 -0.016225
5.44774 6.35939 0.04004 0.006692 0.001524 -0.007107
8.21983 1.55858 0.03895 -0.004332 0.004070 -0.010175
6.83414 3.95896 0.04254 0.003068 0.006232 0.005674
5.44772 1.55855 0.04107 -0.000998 0.000251 -0.012606
4.06150 3.95862 0.04091 0.003706 0.000751 -0.010042
12.37666 7.15810 2.33306 -0.004303 -0.003927 -0.043187
10.99100 4.75777 2.33360 -0.013943 -0.008523 -0.025530
9.60435 7.16047 2.33446 -0.005863 -0.008245 -0.037685
13.76575 4.75845 2.33429 -0.020276 -0.009805 -0.072898
10.99012 9.55859 2.33443 0.003834 -0.002875 -0.033476
4.06265 2.35879 2.33472 -0.003733 -0.014891 -0.056796
8.22050 9.55976 2.32944 -0.001962 -0.003797 -0.046875
12.38024 2.35822 2.33527 -0.008539 -0.014574 -0.036001
8.21581 4.76044 2.33763 0.011287 -0.005858 -0.026814
6.83056 7.15592 2.33836 0.006860 0.002967 -0.022171
5.44614 4.75901 2.34035 0.013691 -0.012976 -0.065877
15.15059 7.15396 2.33801 0.005802 0.013320 -0.033051
9.60556 2.35770 2.33250 0.008858 -0.008497 -0.036920
13.76224 9.55766 2.33433 0.001962 0.002727 -0.027324
6.82998 2.35915 2.33625 0.014873 -0.007556 -0.031218
16.53498 9.55197 2.33984 0.001013 -0.027601 0.008703
5.45041 3.15381 4.59393 0.026024 -0.025866 -0.016303
4.05946 5.55020 4.58509 -0.013283 -0.001819 -0.015821
2.67632 3.15231 4.58700 -0.060945 -0.032638 -0.037762
12.37336 5.54877 4.58080 -0.025325 -0.008563 0.007874
6.83706 0.75456 4.58553 0.000086 0.000614 0.045369
10.98934 7.95073 4.58459 0.002002 -0.004033 0.033037
4.06036 0.75069 4.58279 0.002741 0.000627 0.031578
13.76193 7.95555 4.58271 0.000564 0.018520 0.031582
9.60361 5.54612 4.58894 -0.021487 0.012282 0.067845
8.22316 3.15227 4.58660 0.024846 -0.005425 0.070793
6.83164 5.55301 4.59746 0.028437 -0.015334 0.030441
10.98740 3.15176 4.58924 -0.009852 -0.005771 0.048373
8.21872 7.95425 4.58354 0.006644 -0.022987 0.057274
1.28613 0.75229 4.58148 -0.005721 -0.017430 0.043734
5.44847 7.93912 4.60785 -0.002394 -0.022408 0.099740
9.60453 0.75427 4.58503 0.011419 -0.021799 0.052966
6.85079 3.92585 6.89044 -0.029491 -0.039506 -0.097473
5.44731 1.53441 6.87915 0.019067 0.008477 0.044710
4.04269 3.91690 6.85988 -0.048901 -0.072989 -0.183417
8.21884 1.54400 6.90142 -0.000719 -0.019982 -0.042722
5.43882 6.33737 6.89378 0.049848 -0.057594 -0.153074
15.13966 8.75610 6.88080 -0.006854 -0.010591 0.065292
13.73645 6.35272 6.85811 -0.012133 -0.004645 -0.051964
12.37133 8.74748 6.88071 -0.004182 0.024302 0.020010
2.67138 1.53620 6.87945 -0.015569 -0.022054 0.026985
12.36647 3.94148 6.88124 -0.029715 0.000009 0.036553
10.98922 1.54316 6.88265 -0.026148 0.007749 0.029192
9.60264 3.93723 6.91780 0.044991 0.015042 -0.091076
9.60364 8.74090 6.88135 -0.010265 -0.010363 0.010896
8.23049 6.34242 6.89639 -0.022722 0.055424 -0.216785
6.84005 8.75108 6.88136 0.003169 -0.019243 0.043818
10.98700 6.34249 6.88331 -0.033013 -0.015634 0.019678
8.53216 3.29095 9.51714 -0.395032 -0.398457 -3.416957
8.14650 5.43588 8.93973 0.142112 -0.885442 -1.498087
5.53557 4.86943 9.46311 0.959405 -0.957474 0.893409
4.99231 6.28381 9.44566 -0.220718 0.174254 0.298346
8.03671 5.59220 9.88846 -0.336705 1.356983 2.430812
4.84387 5.39922 9.06413 -0.977274 1.346933 -0.656246
8.68769 3.30958 10.43138 -0.849831 0.210910 3.579737
6.21953 4.42439 11.06463 0.721446 -0.988785 -0.394879
7.69221 4.53637 11.07573 1.089709 0.500655 -0.505032
-----------------------------------------------------------------------------------
total drift: -0.000277 0.000349 -0.003195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5826473292 eV
energy without entropy= -454.5823643545 energy(sigma->0) = -454.58255300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.196 7.836
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.366 0.274 7.196 7.836
25 0.365 0.273 7.199 7.837
26 0.366 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.835
30 0.366 0.274 7.196 7.837
31 0.366 0.274 7.197 7.837
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.201 7.842
35 0.366 0.276 7.196 7.838
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.365 0.272 7.199 7.837
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.366 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.216 7.219 7.811
50 0.376 0.216 7.203 7.794
51 0.367 0.211 7.219 7.798
52 0.376 0.216 7.201 7.794
53 0.357 0.223 7.199 7.780
54 0.375 0.214 7.207 7.796
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.376 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.217 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.220 7.217 7.816
63 0.374 0.214 7.205 7.793
64 0.376 0.216 7.201 7.793
65 1.239 0.735 0.403 2.377
66 1.168 0.720 0.362 2.250
67 1.190 0.727 0.381 2.298
68 1.174 0.633 0.356 2.163
69 0.148 0.643 0.000 0.791
70 0.148 0.642 0.000 0.790
71 0.151 0.634 0.000 0.785
72 0.154 0.625 0.000 0.779
73 0.527 0.660 0.095 1.281
--------------------------------------------------
tot 29.59 21.65 462.46 513.71
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5907.644
User time (sec): 5008.773
System time (sec): 898.871
Elapsed time (sec): 5910.054
Maximum memory used (kb): 216408.
Average memory used (kb): N/A
Minor page faults: 180433
Major page faults: 0
Voluntary context switches: 3887