./iterations/neb0_image04_iter27_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 2024.09.19 13:20:35
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 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 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 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 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 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 4 2.77 16 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 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 13 2.77 14 2.77 8 2.77 22 2.80 31 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 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 18 2.77 20 2.77 19 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 2.77 29 2.77 17 2.77 44 2.77 24 2.77 25 2.77 19 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 28 2.77 35 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 30 2.77 31 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 2.77 31 2.77 24 2.77 33 2.77 20 2.77 23 2.77 27 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 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 44 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 43 2.77 26 2.77 42 2.77 27 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.75 28 2.77 33 2.77 43 2.77 26 2.77 20 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78
47 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 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- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.81
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 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 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 36 2.77 34 2.77 39 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 33 2.77 40 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.80
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 18 2.77
35 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 23 2.77 43 2.77
41 2.78 61 2.79 63 2.79 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 53 2.78 28 2.78 63 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 51 2.80
63 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 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 40 2.78 54 2.78 34 2.79 53 2.79
51 2.81
56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
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- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.80
62 0.412 0.660 0.237- 66 2.26 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.79 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.602 0.340 0.327- 71 0.98 66 2.23
66 0.454 0.561 0.308- 69 1.03 65 2.23 62 2.26
67 0.245 0.504 0.327- 70 0.99 68 1.55
68 0.119 0.655 0.326- 70 0.97 67 1.55 53 2.64
69 0.427 0.596 0.341- 66 1.03
70 0.155 0.565 0.311- 68 0.97 67 0.99
71 0.598 0.343 0.361- 65 0.98
72 0.342 0.450 0.383-
73 0.458 0.478 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660190090 0.662481340 0.001154880
0.410300290 0.912535620 0.001055850
0.410380130 0.662488640 0.001285710
0.160256130 0.912531800 0.001277990
0.910268450 0.412379910 0.001229530
0.910350110 0.162443650 0.001175890
0.660350030 0.412491570 0.001162150
0.160144790 0.162530120 0.001025180
0.910303540 0.912524840 0.001378840
0.910155570 0.662524910 0.001214380
0.660145570 0.912514120 0.001218680
0.160343210 0.662427020 0.001221880
0.660320630 0.162437450 0.001167230
0.410373760 0.412451530 0.001350870
0.410313840 0.162410360 0.001250590
0.160316500 0.412375450 0.001246070
0.743689020 0.745546810 0.080241630
0.743671230 0.495522920 0.080300590
0.493471140 0.745823150 0.080315330
0.993900180 0.495600870 0.080218390
0.493649150 0.995570790 0.080320530
0.243759270 0.245645040 0.080276990
0.243763760 0.995730620 0.080076120
0.994023400 0.245559240 0.080351950
0.493269510 0.495857860 0.080469140
0.243561840 0.745327760 0.080511500
0.243599710 0.495640740 0.080481930
0.994176340 0.745147950 0.080466000
0.743831510 0.245544600 0.080233390
0.743719160 0.995477580 0.080330450
0.493354360 0.245743830 0.080401310
0.994273990 0.994594920 0.080640220
0.327775930 0.328354550 0.158062120
0.077068550 0.578058790 0.157663850
0.077086430 0.328139300 0.157791200
0.827056760 0.577917070 0.157690030
0.577520790 0.078701020 0.157955770
0.577310340 0.828112850 0.157883320
0.327279800 0.078253600 0.157817720
0.827044450 0.828808120 0.157819480
0.577431100 0.577705180 0.158125150
0.577947660 0.328286240 0.158033190
0.327367920 0.578287380 0.158278500
0.826886730 0.328352670 0.158118130
0.327300640 0.828447840 0.157888820
0.076968700 0.078309870 0.157803080
0.078336120 0.826574260 0.158944860
0.827242260 0.078489660 0.157961810
0.413631440 0.408602910 0.236982700
0.411586270 0.160051080 0.236850910
0.160748430 0.407237970 0.235448590
0.661020310 0.160862530 0.237520690
0.161190850 0.659212930 0.236969970
0.909734210 0.911916470 0.236987580
0.908123730 0.661711360 0.235812970
0.660319960 0.911341900 0.236835290
0.161053180 0.159953990 0.236824590
0.910092030 0.410585640 0.236909360
0.910722750 0.160868890 0.236915650
0.661276070 0.410165930 0.238084440
0.411113880 0.910385910 0.236830840
0.411980870 0.660445380 0.237246830
0.161420710 0.911376730 0.236926500
0.660702430 0.660532720 0.236913990
0.602019080 0.340437840 0.326701490
0.453649060 0.560731290 0.307562910
0.245292190 0.504105550 0.326991490
0.118502980 0.654709510 0.326112870
0.426717900 0.595811010 0.340966910
0.155480440 0.564885370 0.311106480
0.598223840 0.343270380 0.360566630
0.341676330 0.449944340 0.382630690
0.458034860 0.478490390 0.380192800
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)
0.66019009 0.66248134 0.00115488
0.41030029 0.91253562 0.00105585
0.41038013 0.66248864 0.00128571
0.16025613 0.91253180 0.00127799
0.91026845 0.41237991 0.00122953
0.91035011 0.16244365 0.00117589
0.66035003 0.41249157 0.00116215
0.16014479 0.16253012 0.00102518
0.91030354 0.91252484 0.00137884
0.91015557 0.66252491 0.00121438
0.66014557 0.91251412 0.00121868
0.16034321 0.66242702 0.00122188
0.66032063 0.16243745 0.00116723
0.41037376 0.41245153 0.00135087
0.41031384 0.16241036 0.00125059
0.16031650 0.41237545 0.00124607
0.74368902 0.74554681 0.08024163
0.74367123 0.49552292 0.08030059
0.49347114 0.74582315 0.08031533
0.99390018 0.49560087 0.08021839
0.49364915 0.99557079 0.08032053
0.24375927 0.24564504 0.08027699
0.24376376 0.99573062 0.08007612
0.99402340 0.24555924 0.08035195
0.49326951 0.49585786 0.08046914
0.24356184 0.74532776 0.08051150
0.24359971 0.49564074 0.08048193
0.99417634 0.74514795 0.08046600
0.74383151 0.24554460 0.08023339
0.74371916 0.99547758 0.08033045
0.49335436 0.24574383 0.08040131
0.99427399 0.99459492 0.08064022
0.32777593 0.32835455 0.15806212
0.07706855 0.57805879 0.15766385
0.07708643 0.32813930 0.15779120
0.82705676 0.57791707 0.15769003
0.57752079 0.07870102 0.15795577
0.57731034 0.82811285 0.15788332
0.32727980 0.07825360 0.15781772
0.82704445 0.82880812 0.15781948
0.57743110 0.57770518 0.15812515
0.57794766 0.32828624 0.15803319
0.32736792 0.57828738 0.15827850
0.82688673 0.32835267 0.15811813
0.32730064 0.82844784 0.15788882
0.07696870 0.07830987 0.15780308
0.07833612 0.82657426 0.15894486
0.82724226 0.07848966 0.15796181
0.41363144 0.40860291 0.23698270
0.41158627 0.16005108 0.23685091
0.16074843 0.40723797 0.23544859
0.66102031 0.16086253 0.23752069
0.16119085 0.65921293 0.23696997
0.90973421 0.91191647 0.23698758
0.90812373 0.66171136 0.23581297
0.66031996 0.91134190 0.23683529
0.16105318 0.15995399 0.23682459
0.91009203 0.41058564 0.23690936
0.91072275 0.16086889 0.23691565
0.66127607 0.41016593 0.23808444
0.41111388 0.91038591 0.23683084
0.41198087 0.66044538 0.23724683
0.16142071 0.91137673 0.23692650
0.66070243 0.66053272 0.23691399
0.60201908 0.34043784 0.32670149
0.45364906 0.56073129 0.30756291
0.24529219 0.50410555 0.32699149
0.11850298 0.65470951 0.32611287
0.42671790 0.59581101 0.34096691
0.15548044 0.56488537 0.31110648
0.59822384 0.34327038 0.36056663
0.34167633 0.44994434 0.38263069
0.45803486 0.47849039 0.38019280
position of ions in cartesian coordinates (Angst):
10.99189215 6.36083856 0.03355205
9.60755238 8.76174378 0.03067499
8.22231489 6.36090865 0.03735298
6.83531692 8.76170710 0.03712869
12.37806110 3.95948063 0.03572081
10.99345756 1.55970858 0.03416244
9.60785987 3.96055274 0.03376326
2.67648649 1.56053883 0.02978395
15.15097802 8.76164028 0.04005863
13.76347564 6.36125690 0.03528067
12.37744251 8.76153735 0.03540559
5.44983929 6.36031701 0.03549856
8.22137166 1.55964905 0.03391085
6.83617632 3.96016829 0.03924603
5.44942153 1.55938895 0.03633266
4.06339505 3.95943781 0.03620134
12.37810552 7.15839468 2.33121294
10.99191362 4.75778125 2.33292587
9.60549711 7.16104797 2.33335410
13.76660876 4.75852969 2.33053776
10.99193397 9.55900897 2.33350517
4.06425508 2.35856974 2.33224023
8.22236597 9.56054358 2.32640447
12.38188188 2.35774593 2.33441800
8.21759183 4.76099719 2.33782265
6.83203184 7.15629146 2.33905331
5.44832445 4.75891250 2.33819423
15.15302201 7.15456501 2.33773143
9.60794858 2.35760536 2.33097355
13.76391815 9.55811401 2.33379337
6.83203820 2.35951828 2.33585203
16.53690119 9.54963912 2.34279294
5.45423522 3.15270809 4.59208592
4.05889060 5.55025239 4.58051521
2.67367290 3.15064136 4.58421504
12.37314831 5.54889166 4.58127581
6.83918960 0.75565069 4.58899619
10.99118258 7.95115550 4.58689135
4.06231283 0.75135477 4.58498551
13.76381356 7.95783116 4.58503664
9.60439930 5.54685719 4.59391709
8.22748519 3.15205221 4.59124543
6.83520154 5.55244721 4.59837228
10.98781570 3.15269004 4.59371314
8.22120735 7.95437192 4.58705114
1.28745095 0.75189505 4.58456018
5.45057683 7.93638267 4.61773165
9.60665458 0.75362131 4.58917167
6.85095926 3.92321563 6.88491917
5.45045028 1.53673624 6.88109035
4.03970446 3.91011011 6.84034957
8.22039846 1.54452740 6.90054908
5.44141985 6.32945680 6.88454933
15.14129345 8.75579899 6.88506094
13.73643897 6.35344557 6.85093569
12.37287782 8.75028223 6.88063655
2.67227707 1.53580402 6.88032569
12.36615870 3.94225288 6.88278846
10.98885938 1.54458847 6.88297120
9.60523471 3.93822302 6.91692737
9.60465576 8.74110326 6.88050727
8.22873543 6.34129022 6.89259278
6.84182543 8.75061666 6.88328642
10.98677034 6.34212882 6.88292298
8.56172436 3.26872624 9.49146647
8.13794646 5.38388177 8.93544455
5.51401305 4.84018768 9.49989167
4.94317928 6.28621705 9.47436564
8.03382606 5.72070097 9.90591134
4.85520910 5.42376732 9.03839380
8.53534896 3.29592298 10.47533049
6.28237434 4.32015686 11.11634466
7.73067315 4.59424280 11.04551807
--------------------------------------------------------------------------------------------------------
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 4609 (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) : 0.4228172E+04 (-0.2539369E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.020475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433472
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405609.36297604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23827796
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00281571
eigenvalues EBANDS = 2472.30939800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.17187851 eV
energy without entropy = 4228.16906280 energy(sigma->0) = 4228.17093994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333162E+04 (-0.3928379E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.020475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433472
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405609.36297604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23827796
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00012832
eigenvalues EBANDS = -1860.84916756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.98963109 eV
energy without entropy = -104.98950276 energy(sigma->0) = -104.98958831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3213330E+03 (-0.3007895E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.020475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433472
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405609.36297604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23827796
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00574769
eigenvalues EBANDS = -2182.18804486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.32263238 eV
energy without entropy = -426.32838007 energy(sigma->0) = -426.32454827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.8547735E+01 (-0.8434836E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.020475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433472
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405609.36297604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23827796
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088967
eigenvalues EBANDS = -2190.74092187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87036741 eV
energy without entropy = -434.88125708 energy(sigma->0) = -434.87399730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.2826987E+00 (-0.2818641E+00)
number of electron 674.0000010 magnetization 69.7871482
augmentation part 188.6989682 magnetization 54.6224768
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.020475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99598E+01 rms(broyden)= 0.99594E+01
rms(prec ) = 0.10027E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433472
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405609.36297604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23827796
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01071216
eigenvalues EBANDS = -2191.02344307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15306611 eV
energy without entropy = -435.16377827 energy(sigma->0) = -435.15663683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.5683330E+02 (-0.1141360E+02)
number of electron 674.0000011 magnetization 66.4606385
augmentation part 198.5183469 magnetization 48.0624872
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.119914 electrons x Angstroem
Tr[quadrupol] -14302.338710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -0.083416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67841E+01 rms(broyden)= 0.67840E+01
rms(prec ) = 0.69744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56850124
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404867.94059812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.34225965
PAW double counting = 52089.48885465 -50380.67790792
entropy T*S EENTRO = 0.00157957
eigenvalues EBANDS = -2793.57055522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31976170 eV
energy without entropy = -378.32134127 energy(sigma->0) = -378.32028822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) :-0.1202591E+03 (-0.1605445E+02)
number of electron 674.0000010 magnetization 63.3556721
augmentation part 194.4454369 magnetization 52.6997945
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.900309 electrons x Angstroem
Tr[quadrupol] -14325.475795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023713 eV
added-field ion interaction -18.177077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90346E+01 rms(broyden)= 0.90344E+01
rms(prec ) = 0.10107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8816
1.4117 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.45154698
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405678.89813649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30631038
PAW double counting = 57240.93140120 -55578.16603469
entropy T*S EENTRO = 0.00402537
eigenvalues EBANDS = -2024.67609207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.57887486 eV
energy without entropy = -498.58290024 energy(sigma->0) = -498.58021665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9913
total energy-change (2. order) : 0.1041621E+03 (-0.6121801E+01)
number of electron 674.0000011 magnetization 61.8462902
augmentation part 201.1838320 magnetization 46.6391952
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.766058 electrons x Angstroem
Tr[quadrupol] -14314.496148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017168 eV
added-field ion interaction 15.466574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43750E+01 rms(broyden)= 0.43748E+01
rms(prec ) = 0.54140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
1.7984 0.5708 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10174282
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405097.79472508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.30591143
PAW double counting = 60455.26453557 -58827.46749518
entropy T*S EENTRO = 0.00052016
eigenvalues EBANDS = -2505.29541702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.41682283 eV
energy without entropy = -394.41734299 energy(sigma->0) = -394.41699622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.1263809E+03 (-0.4906217E+01)
number of electron 674.0000010 magnetization 59.4887333
augmentation part 197.2245199 magnetization 47.2558352
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.271307 electrons x Angstroem
Tr[quadrupol] -14306.805309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.313077 eV
added-field ion interaction -46.526337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89883E+01 rms(broyden)= 0.89881E+01
rms(prec ) = 0.12529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
2.1976 0.7459 0.3057 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.81292348
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404982.46145422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24292384
PAW double counting = 61223.51314220 -59600.51745367
entropy T*S EENTRO = 0.00593232
eigenvalues EBANDS = -2678.86183075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.79771234 eV
energy without entropy = -520.80364467 energy(sigma->0) = -520.79968978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) : 0.1306570E+03 (-0.4312954E+01)
number of electron 674.0000011 magnetization 57.9505163
augmentation part 201.4541140 magnetization 41.0466090
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.899600 electrons x Angstroem
Tr[quadrupol] -14315.000518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023676 eV
added-field ion interaction 4.742367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40026E+01 rms(broyden)= 0.40022E+01
rms(prec ) = 0.43704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
2.2868 0.7524 0.3869 0.2551 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37102852
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405126.63902478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25373438
PAW double counting = 62366.40703035 -60753.84328293
entropy T*S EENTRO = 0.00336718
eigenvalues EBANDS = -2449.16166507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.14070789 eV
energy without entropy = -390.14407507 energy(sigma->0) = -390.14183028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9789
total energy-change (2. order) : 0.1745576E+02 (-0.8220845E+00)
number of electron 674.0000011 magnetization 57.0150842
augmentation part 201.4769850 magnetization 40.5357269
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.221391 electrons x Angstroem
Tr[quadrupol] -14314.245157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction 0.506544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17845E+01 rms(broyden)= 0.17845E+01
rms(prec ) = 0.18770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
1.9780 0.8024 0.8024 0.3747 0.2894 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15744734
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405129.63243416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82624138
PAW double counting = 62689.38062278 -61078.07699874
entropy T*S EENTRO = -0.00810150
eigenvalues EBANDS = -2422.79983259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.68495102 eV
energy without entropy = -372.67684952 energy(sigma->0) = -372.68225052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.4798727E+01 (-0.4790854E+00)
number of electron 674.0000011 magnetization 56.0237366
augmentation part 201.0054407 magnetization 39.4297461
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.046719 electrons x Angstroem
Tr[quadrupol] -14313.319940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 0.032499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12312E+01 rms(broyden)= 0.12311E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.9448 0.8430 0.8430 0.5154 0.3099 0.3099 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68477292
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405130.40249074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41670867
PAW double counting = 62003.74815106 -60383.56637438
entropy T*S EENTRO = -0.00337120
eigenvalues EBANDS = -2431.82917883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.48367805 eV
energy without entropy = -377.48030684 energy(sigma->0) = -377.48255431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.3131238E+01 (-0.1547803E+00)
number of electron 674.0000011 magnetization 53.5794852
augmentation part 200.8161477 magnetization 37.2782320
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.028564 electrons x Angstroem
Tr[quadrupol] -14313.540451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.190319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12026E+01 rms(broyden)= 0.12026E+01
rms(prec ) = 0.12704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
1.9863 0.9804 0.9804 0.7347 0.1080 0.3305 0.3305 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84263236
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405149.46617921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.17474516
PAW double counting = 61962.59010613 -60341.16282408
entropy T*S EENTRO = 0.00020158
eigenvalues EBANDS = -2415.06170244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61491605 eV
energy without entropy = -380.61511763 energy(sigma->0) = -380.61498325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.3652300E+01 (-0.1012239E+00)
number of electron 674.0000011 magnetization 51.3226763
augmentation part 200.5529239 magnetization 35.3234764
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.031588 electrons x Angstroem
Tr[quadrupol] -14314.803253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.166518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10263E+01 rms(broyden)= 0.10263E+01
rms(prec ) = 0.10835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.1023 1.0354 1.0354 0.9387 0.4984 0.1080 0.3600 0.2854 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81882696
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405197.32178329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.65536858
PAW double counting = 62038.53501003 -60416.58021906
entropy T*S EENTRO = -0.00745176
eigenvalues EBANDS = -2368.83507229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.26721637 eV
energy without entropy = -384.25976461 energy(sigma->0) = -384.26473245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) :-0.2878574E+01 (-0.6120765E-01)
number of electron 674.0000011 magnetization 48.8474885
augmentation part 200.3996477 magnetization 32.9935870
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.064313 electrons x Angstroem
Tr[quadrupol] -14315.677627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 0.339037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84731E+00 rms(broyden)= 0.84730E+00
rms(prec ) = 0.91401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.1529 1.0791 1.0791 1.0137 0.5558 0.1080 0.3762 0.3134 0.3134 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99125395
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405231.07848749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.56625493
PAW double counting = 62106.04494706 -60484.45349606
entropy T*S EENTRO = -0.00334395
eigenvalues EBANDS = -2335.68102350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.14579060 eV
energy without entropy = -387.14244666 energy(sigma->0) = -387.14467596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.3142308E+01 (-0.6816487E-01)
number of electron 674.0000011 magnetization 44.3343514
augmentation part 200.2988962 magnetization 28.9421924
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.055513 electrons x Angstroem
Tr[quadrupol] -14316.312149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 0.458275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67074E+00 rms(broyden)= 0.67072E+00
rms(prec ) = 0.69813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
2.0183 2.0183 1.0984 0.7892 0.7892 0.6491 0.1080 0.3536 0.2930 0.2798
0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11052284
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405253.42500193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.50343196
PAW double counting = 62095.48650438 -60474.03785568
entropy T*S EENTRO = -0.00790246
eigenvalues EBANDS = -2314.38590244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.28809887 eV
energy without entropy = -390.28019641 energy(sigma->0) = -390.28546471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.6076739E+01 (-0.2215733E+00)
number of electron 674.0000011 magnetization 39.9761884
augmentation part 200.1634265 magnetization 25.9673817
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.005036 electrons x Angstroem
Tr[quadrupol] -14317.000158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.003503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71132E+00 rms(broyden)= 0.71130E+00
rms(prec ) = 0.76128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
2.4686 2.4686 1.0148 0.8360 0.8360 0.6906 0.1080 0.3483 0.3483 0.3015
0.2589 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65584012
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405276.37627449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.00887930
PAW double counting = 61919.60759790 -60296.82572251
entropy T*S EENTRO = -0.01186109
eigenvalues EBANDS = -2294.89140183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36483813 eV
energy without entropy = -396.35297704 energy(sigma->0) = -396.36088443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.4380124E+01 (-0.1976044E+00)
number of electron 674.0000011 magnetization 37.0545653
augmentation part 200.1177980 magnetization 24.6160296
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.061524 electrons x Angstroem
Tr[quadrupol] -14317.159660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.792844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65357E+00 rms(broyden)= 0.65356E+00
rms(prec ) = 0.72224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
2.6252 2.6252 0.8612 0.8612 0.8565 0.8565 0.1080 0.3968 0.3968 0.3036
0.2975 0.2569 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85938276
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405282.78250673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.50995944
PAW double counting = 61727.40787154 -60102.96875273
entropy T*S EENTRO = -0.01837733
eigenvalues EBANDS = -2290.22064377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.74496236 eV
energy without entropy = -400.72658503 energy(sigma->0) = -400.73883659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.2936087E+01 (-0.8849675E-01)
number of electron 674.0000011 magnetization 34.2508280
augmentation part 200.1157977 magnetization 23.1086065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059862 electrons x Angstroem
Tr[quadrupol] -14317.198538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -2.280234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62979E+00 rms(broyden)= 0.62979E+00
rms(prec ) = 0.67645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
2.9624 2.5217 0.9394 0.9394 0.7774 0.7774 0.4777 0.4777 0.1080 0.3237
0.2961 0.2961 0.2120 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37199894
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405277.17424397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.44890205
PAW double counting = 61655.50470134 -60030.49178090
entropy T*S EENTRO = -0.02124682
eigenvalues EBANDS = -2296.78748428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.68104918 eV
energy without entropy = -403.65980236 energy(sigma->0) = -403.67396690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.2212868E+01 (-0.6560724E-01)
number of electron 674.0000011 magnetization 29.2746481
augmentation part 200.0865578 magnetization 19.1896324
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.053477 electrons x Angstroem
Tr[quadrupol] -14317.237756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.196598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56529E+00 rms(broyden)= 0.56529E+00
rms(prec ) = 0.60410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
4.2465 2.2305 1.1974 1.1974 0.7803 0.7803 0.7880 0.6345 0.1080 0.3585
0.3231 0.3064 0.2577 0.2130 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45565634
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405271.08182709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78541123
PAW double counting = 61632.25179920 -60007.23214209
entropy T*S EENTRO = -0.01268926
eigenvalues EBANDS = -2303.52822953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.89391674 eV
energy without entropy = -405.88122748 energy(sigma->0) = -405.88968699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12519
total energy-change (2. order) :-0.3258106E+01 (-0.1415634E+00)
number of electron 674.0000011 magnetization 23.3253890
augmentation part 200.0432956 magnetization 14.9041150
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.047719 electrons x Angstroem
Tr[quadrupol] -14317.263132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -2.102467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50381E+00 rms(broyden)= 0.50380E+00
rms(prec ) = 0.55766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
6.9319 2.1059 1.4242 1.4242 0.8317 0.8317 0.8540 0.5166 0.5166 0.1080
0.3367 0.3367 0.2841 0.2600 0.2115 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54980370
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405258.98472016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05860368
PAW double counting = 61654.89809559 -60030.73162242
entropy T*S EENTRO = -0.01797639
eigenvalues EBANDS = -2315.39231141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15202295 eV
energy without entropy = -409.13404656 energy(sigma->0) = -409.14603082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12762
total energy-change (2. order) :-0.2957599E+01 (-0.1482164E+00)
number of electron 674.0000011 magnetization 21.0229593
augmentation part 200.0484919 magnetization 15.4501796
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.010060 electrons x Angstroem
Tr[quadrupol] -14317.122778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.383201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57953E+00 rms(broyden)= 0.57951E+00
rms(prec ) = 0.61968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
7.5359 2.1160 1.4951 1.4951 0.8511 0.8511 0.8248 0.5321 0.5321 0.1080
0.3403 0.3403 0.2761 0.2656 0.2108 0.1995 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26913349
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405233.63560271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40503798
PAW double counting = 61652.50045649 -60029.15126372
entropy T*S EENTRO = -0.03004709
eigenvalues EBANDS = -2341.93544039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10962148 eV
energy without entropy = -412.07957439 energy(sigma->0) = -412.09960579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.1285526E+01 (-0.1800099E-01)
number of electron 674.0000011 magnetization 21.0754118
augmentation part 200.0522606 magnetization 16.6472278
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.008463 electrons x Angstroem
Tr[quadrupol] -14316.814177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.297107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57083E+00 rms(broyden)= 0.57083E+00
rms(prec ) = 0.60601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
7.4227 2.1070 1.4768 1.4768 0.8436 0.8436 0.8275 0.5401 0.5401 0.1080
0.3424 0.3424 0.2723 0.2723 0.2127 0.2247 0.1897 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94944234
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405217.05680806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08970904
PAW double counting = 61628.38091733 -60005.15281932
entropy T*S EENTRO = -0.02405029
eigenvalues EBANDS = -2359.04964292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39514743 eV
energy without entropy = -413.37109713 energy(sigma->0) = -413.38713066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.1833502E+00 (-0.1992085E-02)
number of electron 674.0000011 magnetization 21.2071325
augmentation part 200.0565153 magnetization 16.7552310
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.008358 electrons x Angstroem
Tr[quadrupol] -14316.812583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.293430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56951E+00 rms(broyden)= 0.56951E+00
rms(prec ) = 0.60453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
7.4185 2.1105 1.4762 1.4762 0.8435 0.8435 0.8273 0.5399 0.5399 0.2528
0.1080 0.3425 0.3425 0.2722 0.2722 0.2129 0.2229 0.1893 0.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94576582
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405217.42728568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90788645
PAW double counting = 61628.96535236 -60005.74092711
entropy T*S EENTRO = -0.02438550
eigenvalues EBANDS = -2358.67300846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57849766 eV
energy without entropy = -413.55411216 energy(sigma->0) = -413.57036916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) : 0.2352467E-01 (-0.4517550E-03)
number of electron 674.0000011 magnetization 20.4828493
augmentation part 200.0535256 magnetization 15.9749565
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009655 electrons x Angstroem
Tr[quadrupol] -14316.820462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.338985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56788E+00 rms(broyden)= 0.56788E+00
rms(prec ) = 0.60101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
7.6167 2.0811 1.4547 1.4547 0.8364 0.8364 0.6412 0.6412 0.8545 0.5523
0.5523 0.1080 0.3452 0.3452 0.2757 0.2757 0.2334 0.2147 0.2040 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99131960
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405217.98349318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92903216
PAW double counting = 61626.15463367 -60002.89164468
entropy T*S EENTRO = -0.02502645
eigenvalues EBANDS = -2358.19789857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55497298 eV
energy without entropy = -413.52994653 energy(sigma->0) = -413.54663083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12056
total energy-change (2. order) : 0.1463154E-01 (-0.2253513E-02)
number of electron 674.0000011 magnetization 19.3754424
augmentation part 200.0759437 magnetization 15.0968655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.004385 electrons x Angstroem
Tr[quadrupol] -14316.854267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.153944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55606E+00 rms(broyden)= 0.55606E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
7.7263 2.0781 1.4474 1.4474 0.8024 0.8024 0.8352 0.8352 0.8622 0.5501
0.5501 0.3449 0.3449 0.1080 0.2740 0.2740 0.2095 0.2095 0.2096 0.2096
0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80628097
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405218.49495436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97343756
PAW double counting = 61645.72994164 -60022.54622832
entropy T*S EENTRO = -0.02302043
eigenvalues EBANDS = -2357.45390297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54034145 eV
energy without entropy = -413.51732102 energy(sigma->0) = -413.53266797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) : 0.3563938E-01 (-0.2796208E-02)
number of electron 674.0000011 magnetization 20.0459263
augmentation part 200.0919190 magnetization 16.2121843
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.000435 electrons x Angstroem
Tr[quadrupol] -14316.838549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.015271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54428E+00 rms(broyden)= 0.54428E+00
rms(prec ) = 0.56773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
7.6939 2.0762 1.4481 1.4481 0.8351 0.8351 0.8628 0.7471 0.7471 0.5514
0.5514 0.3451 0.3451 0.1080 0.2737 0.2737 0.2240 0.2240 0.2106 0.2001
0.1782 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66760859
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405216.80630774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02144152
PAW double counting = 61658.33123376 -60035.20922159
entropy T*S EENTRO = -0.01843975
eigenvalues EBANDS = -2358.95912130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50470206 eV
energy without entropy = -413.48626231 energy(sigma->0) = -413.49855548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1312568E-01 (-0.5438327E-03)
number of electron 674.0000011 magnetization 21.5782545
augmentation part 200.0903229 magnetization 17.4183759
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.001349 electrons x Angstroem
Tr[quadrupol] -14316.855429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.047365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54066E+00 rms(broyden)= 0.54066E+00
rms(prec ) = 0.56330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
7.5248 2.0640 1.2886 1.4486 1.4486 0.7651 0.7651 0.8344 0.8344 0.8734
0.5506 0.5506 0.1080 0.3440 0.3440 0.2812 0.2812 0.2724 0.2724 0.2312
0.2121 0.1924 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69970218
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405218.05969906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01334141
PAW double counting = 61654.94165028 -60031.78598232
entropy T*S EENTRO = -0.02233920
eigenvalues EBANDS = -2357.77260550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51782774 eV
energy without entropy = -413.49548854 energy(sigma->0) = -413.51038134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12114
total energy-change (2. order) : 0.7062733E-01 (-0.2106623E-02)
number of electron 674.0000011 magnetization 25.8323735
augmentation part 200.0839387 magnetization 20.8551825
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.001236 electrons x Angstroem
Tr[quadrupol] -14316.896292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.043405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52299E+00 rms(broyden)= 0.52299E+00
rms(prec ) = 0.54356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
7.0773 4.5312 2.0045 1.4522 1.4522 0.9446 0.9446 0.9095 0.8296 0.8296
0.5274 0.5274 0.4507 0.4507 0.1080 0.3311 0.3311 0.2757 0.2757 0.2505
0.2120 0.1962 0.1962 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69574260
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405220.91608676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11456253
PAW double counting = 61651.29684681 -60028.06827141
entropy T*S EENTRO = -0.02932952
eigenvalues EBANDS = -2355.00876911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44720041 eV
energy without entropy = -413.41787089 energy(sigma->0) = -413.43742390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15305
total energy-change (2. order) : 0.2183804E+00 (-0.9958892E-02)
number of electron 674.0000011 magnetization 32.4321609
augmentation part 200.0865231 magnetization 25.0049148
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003239 electrons x Angstroem
Tr[quadrupol] -14316.974019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.113706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46790E+00 rms(broyden)= 0.46789E+00
rms(prec ) = 0.48568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
8.1959 7.4738 2.0064 1.5599 1.5599 0.9704 0.9704 0.8390 0.8390 0.7324
0.6488 0.6488 0.5013 0.5013 0.1080 0.3485 0.3485 0.2913 0.2913 0.2574
0.2574 0.2118 0.1927 0.1927 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53863179
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405227.35767260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53950273
PAW double counting = 61656.08759553 -60032.76282414
entropy T*S EENTRO = -0.02359339
eigenvalues EBANDS = -2348.71856439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22882002 eV
energy without entropy = -413.20522663 energy(sigma->0) = -413.22095556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16770
total energy-change (2. order) : 0.7330897E+00 (-0.2495701E-01)
number of electron 674.0000011 magnetization 34.1001591
augmentation part 200.0721897 magnetization 24.2882995
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017166 electrons x Angstroem
Tr[quadrupol] -14316.634818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.602681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61733E+00 rms(broyden)= 0.61731E+00
rms(prec ) = 0.62479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
9.2921 7.3335 1.9859 1.5867 1.5867 1.0041 1.0041 0.8381 0.8381 0.7186
0.6212 0.6212 0.5321 0.5321 0.3489 0.3489 0.1080 0.2903 0.2903 0.2578
0.2578 0.2118 0.1924 0.1924 0.1706 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25501035
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405215.28616883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79614057
PAW double counting = 61659.27845992 -60036.02539081
entropy T*S EENTRO = -0.00779552
eigenvalues EBANDS = -2361.97409047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49573033 eV
energy without entropy = -412.48793481 energy(sigma->0) = -412.49313182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) : 0.1307604E+00 (-0.9710946E-03)
number of electron 674.0000011 magnetization 19.7228548
augmentation part 200.0747197 magnetization 9.6484803
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017236 electrons x Angstroem
Tr[quadrupol] -14316.571207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.605137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69444E+00 rms(broyden)= 0.69443E+00
rms(prec ) = 0.70196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
9.7008 2.5079 2.5079 2.1045 1.5472 1.5472 0.9075 0.9075 0.8263 0.8263
0.7954 0.7954 0.6199 0.5371 0.5371 0.1080 0.3524 0.3524 0.3055 0.3055
0.2811 0.2597 0.2520 0.2118 0.1929 0.1929 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25746576
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405212.82971982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04037537
PAW double counting = 61670.50375155 -60047.35739500
entropy T*S EENTRO = -0.00119132
eigenvalues EBANDS = -2364.44636091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36496991 eV
energy without entropy = -412.36377860 energy(sigma->0) = -412.36457281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17493
total energy-change (2. order) :-0.1291515E+01 (-0.5754154E-01)
number of electron 674.0000011 magnetization 13.4386358
augmentation part 200.0484088 magnetization 8.7521056
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063280 electrons x Angstroem
Tr[quadrupol] -14316.322154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 2.221635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55066E+00 rms(broyden)= 0.55062E+00
rms(prec ) = 0.56044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
12.3904 3.1611 3.1611 2.0852 1.6383 1.6383 0.9920 0.9920 0.7639 0.7639
0.8249 0.8249 0.5734 0.5734 0.5495 0.1080 0.3741 0.3741 0.3245 0.3245
0.2831 0.2831 0.2591 0.2531 0.2118 0.1928 0.1928 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87385585
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405192.82104302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95020727
PAW double counting = 61578.70500245 -59955.12597835
entropy T*S EENTRO = -0.02827656
eigenvalues EBANDS = -2385.67835691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65648480 eV
energy without entropy = -413.62820825 energy(sigma->0) = -413.64705928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16240
total energy-change (2. order) :-0.7828888E+00 (-0.1791775E-01)
number of electron 674.0000011 magnetization 7.4335346
augmentation part 200.0446169 magnetization 5.3580834
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.101022 electrons x Angstroem
Tr[quadrupol] -14315.581894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 2.943854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52760E+00 rms(broyden)= 0.52758E+00
rms(prec ) = 0.53563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
14.8556 3.3678 3.3678 2.0476 1.6727 1.6727 1.0393 1.0393 0.8097 0.8097
0.7348 0.7348 0.5676 0.5676 0.5090 0.5090 0.3871 0.1080 0.3306 0.3306
0.2879 0.2879 0.2557 0.2557 0.2118 0.1928 0.1928 0.2057 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59589338
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405163.11233906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83556768
PAW double counting = 61558.30809103 -59935.29955070
entropy T*S EENTRO = 0.00574901
eigenvalues EBANDS = -2415.24088941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43937361 eV
energy without entropy = -414.44512263 energy(sigma->0) = -414.44128995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15355
total energy-change (2. order) :-0.9438178E+00 (-0.1108315E-01)
number of electron 674.0000011 magnetization 2.8929812
augmentation part 200.0704057 magnetization 1.7173796
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.123813 electrons x Angstroem
Tr[quadrupol] -14315.020821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction 3.238578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29075E+00 rms(broyden)= 0.29074E+00
rms(prec ) = 0.30229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
16.2985 3.3961 3.3961 2.0213 1.6418 1.6418 1.0533 1.0533 0.7998 0.7998
0.7190 0.7190 0.5870 0.5870 0.5697 0.5697 0.3882 0.1080 0.3333 0.3333
0.2903 0.2903 0.2557 0.2557 0.2385 0.2118 0.1928 0.1928 0.1716 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89046703
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405140.00416821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66325049
PAW double counting = 61543.96793793 -59921.45531903
entropy T*S EENTRO = 0.01484440
eigenvalues EBANDS = -2437.92830847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38319140 eV
energy without entropy = -415.39803580 energy(sigma->0) = -415.38813953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14340
total energy-change (2. order) :-0.2033918E+00 (-0.5342627E-02)
number of electron 674.0000011 magnetization 2.4832053
augmentation part 200.1104123 magnetization 2.1585218
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.133106 electrons x Angstroem
Tr[quadrupol] -14314.580199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction 3.481666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24081E+00 rms(broyden)= 0.24081E+00
rms(prec ) = 0.25347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
16.5017 3.4126 3.4126 2.0033 1.6304 1.6304 1.0477 1.0477 0.7149 0.7149
0.7602 0.7602 0.6194 0.6194 0.5751 0.5337 0.3783 0.3783 0.1080 0.3794
0.3258 0.3258 0.2881 0.2881 0.2584 0.2531 0.2118 0.1928 0.1928 0.1703
0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13348558
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405121.77240503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33402111
PAW double counting = 61542.05144022 -59919.83508071
entropy T*S EENTRO = 0.00196815
eigenvalues EBANDS = -2455.96811695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58658318 eV
energy without entropy = -415.58855133 energy(sigma->0) = -415.58723923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) : 0.1668342E-01 (-0.6522695E-03)
number of electron 674.0000011 magnetization 2.7367591
augmentation part 200.1240822 magnetization 2.5745112
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.134799 electrons x Angstroem
Tr[quadrupol] -14314.389456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction 3.525939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22177E+00 rms(broyden)= 0.22177E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
18.0607 3.4480 3.4480 1.8399 1.8399 1.8030 1.2369 1.2369 0.8469 0.8469
0.7313 0.7313 0.7777 0.7777 0.6329 0.5363 0.5363 0.4904 0.1080 0.3674
0.3331 0.3331 0.2929 0.2929 0.2627 0.2627 0.2515 0.2118 0.1928 0.1928
0.1699 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17774464
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405114.80941604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33229520
PAW double counting = 61558.67003162 -59936.55181318
entropy T*S EENTRO = 0.00152177
eigenvalues EBANDS = -2462.85836823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56989977 eV
energy without entropy = -415.57142154 energy(sigma->0) = -415.57040702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12548
total energy-change (2. order) :-0.3193998E+00 (-0.2205289E-02)
number of electron 674.0000011 magnetization 1.5541494
augmentation part 200.1515993 magnetization 1.4541302
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.150173 electrons x Angstroem
Tr[quadrupol] -14313.662835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction 2.583913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16395E+00 rms(broyden)= 0.16394E+00
rms(prec ) = 0.17920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
20.2517 3.3848 3.3848 2.2521 2.2521 1.4806 1.3083 1.3083 0.8814 0.8814
0.7263 0.7263 0.7738 0.7738 0.6579 0.5640 0.5640 0.5182 0.4139 0.1080
0.3506 0.3506 0.3034 0.3034 0.2803 0.2624 0.2548 0.2505 0.2118 0.1928
0.1928 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23559132
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405090.56434397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86373733
PAW double counting = 61627.60548737 -60006.03153752
entropy T*S EENTRO = 0.00197474
eigenvalues EBANDS = -2485.46831330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88929956 eV
energy without entropy = -415.89127431 energy(sigma->0) = -415.88995781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12993
total energy-change (2. order) :-0.1822531E+00 (-0.2448829E-02)
number of electron 674.0000011 magnetization 0.8296975
augmentation part 200.1942447 magnetization 1.0014267
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.171769 electrons x Angstroem
Tr[quadrupol] -14312.749865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction 0.905503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14395E+00 rms(broyden)= 0.14394E+00
rms(prec ) = 0.16432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
21.2190 3.3704 3.3704 2.3785 2.3785 1.3999 1.3130 1.3130 0.9754 0.9754
0.7311 0.7311 0.7766 0.7766 0.6194 0.6194 0.6250 0.4881 0.4881 0.1080
0.3535 0.3535 0.3266 0.3088 0.2985 0.2806 0.2593 0.2544 0.2414 0.2118
0.1928 0.1928 0.1697 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55697755
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405059.72604363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42603737
PAW double counting = 61664.70353185 -60043.70738694
entropy T*S EENTRO = 0.00026070
eigenvalues EBANDS = -2513.79303398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07155262 eV
energy without entropy = -416.07181333 energy(sigma->0) = -416.07163952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.7894106E-01 (-0.1218083E-02)
number of electron 674.0000011 magnetization 0.6866974
augmentation part 200.2084862 magnetization 0.9440606
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.184850 electrons x Angstroem
Tr[quadrupol] -14312.298626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction 0.422939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12605E+00 rms(broyden)= 0.12605E+00
rms(prec ) = 0.13766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
21.8437 3.3446 3.3446 2.4654 2.4654 1.3752 1.3752 1.3693 1.0395 1.0395
0.8002 0.8002 0.7354 0.7354 0.6806 0.6806 0.5779 0.5183 0.5183 0.4109
0.1080 0.3511 0.3511 0.3164 0.2932 0.2932 0.2613 0.2613 0.2520 0.2358
0.2118 0.1928 0.1928 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07427674
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405043.73594025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22550738
PAW double counting = 61658.23747414 -60037.29362772
entropy T*S EENTRO = 0.00138903
eigenvalues EBANDS = -2529.12767746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15049368 eV
energy without entropy = -416.15188271 energy(sigma->0) = -416.15095669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11441
total energy-change (2. order) :-0.1686201E+00 (-0.8778757E-03)
number of electron 674.0000011 magnetization 0.4972363
augmentation part 200.2139176 magnetization 0.7411061
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.188295 electrons x Angstroem
Tr[quadrupol] -14311.932424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction -0.130984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10913E+00 rms(broyden)= 0.10913E+00
rms(prec ) = 0.11517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
22.3328 3.3053 3.3053 2.5204 2.5204 1.4339 1.4339 1.3454 1.0425 1.0425
0.8234 0.8234 0.7344 0.7344 0.7319 0.7319 0.5455 0.5455 0.5393 0.4650
0.1080 0.3646 0.3364 0.3364 0.2970 0.2970 0.2677 0.2630 0.2550 0.2452
0.2118 0.1928 0.1928 0.2018 0.1698 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52031671
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405032.36084471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01247245
PAW double counting = 61659.23935035 -60038.20094335
entropy T*S EENTRO = 0.00055938
eigenvalues EBANDS = -2539.99812910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31911383 eV
energy without entropy = -416.31967320 energy(sigma->0) = -416.31930029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.2047053E+00 (-0.1031117E-02)
number of electron 674.0000011 magnetization -0.1369189
augmentation part 200.2151659 magnetization 0.1078830
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.210739 electrons x Angstroem
Tr[quadrupol] -14312.028937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction 7.398615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88394E-01 rms(broyden)= 0.88391E-01
rms(prec ) = 0.95049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
22.8420 3.2645 3.2645 2.6390 2.6390 1.4796 1.4796 1.1939 1.0046 1.0046
0.7323 0.7323 0.8405 0.8405 0.8451 0.8451 0.5640 0.5640 0.5406 0.5406
0.1080 0.3996 0.3526 0.3526 0.3016 0.3016 0.2796 0.2796 0.2584 0.2540
0.2392 0.2118 0.1928 0.1928 0.1698 0.1698 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04965328
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405023.47469837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79994275
PAW double counting = 61663.91360217 -60042.75189936
entropy T*S EENTRO = 0.00044077
eigenvalues EBANDS = -2556.52896479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52381909 eV
energy without entropy = -416.52425986 energy(sigma->0) = -416.52396602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12114
total energy-change (2. order) :-0.1841034E+00 (-0.1572561E-02)
number of electron 674.0000011 magnetization -0.4874422
augmentation part 200.2203902 magnetization -0.1374558
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.219594 electrons x Angstroem
Tr[quadrupol] -14311.840978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction 11.640628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80832E-01 rms(broyden)= 0.80831E-01
rms(prec ) = 0.87327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
23.2573 3.2662 3.2662 2.7527 2.2995 2.2995 1.5044 1.0969 1.0969 1.0805
1.0805 0.7307 0.7307 0.8028 0.8028 0.7446 0.7446 0.5627 0.5627 0.5182
0.5182 0.1080 0.3690 0.3459 0.3459 0.3018 0.3018 0.2850 0.2664 0.2585
0.2516 0.2118 0.2369 0.1928 0.1928 0.1697 0.1697 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.29155505
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405011.78137928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60800155
PAW double counting = 61677.53682897 -60056.29545619
entropy T*S EENTRO = 0.00110150
eigenvalues EBANDS = -2572.53667851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70792246 eV
energy without entropy = -416.70902396 energy(sigma->0) = -416.70828962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12132
total energy-change (2. order) :-0.7552869E-01 (-0.1537759E-02)
number of electron 674.0000011 magnetization -0.1240893
augmentation part 200.2248519 magnetization 0.2577750
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.201388 electrons x Angstroem
Tr[quadrupol] -14311.552840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001187 eV
added-field ion interaction 11.877263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81357E-01 rms(broyden)= 0.81356E-01
rms(prec ) = 0.82341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
23.2691 3.2853 3.2853 3.0239 2.5737 2.5737 1.2812 1.1376 1.1376 1.1331
1.1331 0.7307 0.7307 0.8075 0.8075 0.7452 0.7452 0.5559 0.5559 0.5390
0.5390 0.4057 0.1080 0.3502 0.3502 0.3326 0.3004 0.3004 0.2800 0.2637
0.2574 0.2514 0.2364 0.2118 0.1928 0.1928 0.1696 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.52841470
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -405003.43991594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55149298
PAW double counting = 61678.42711162 -60057.02336063
entropy T*S EENTRO = 0.00160645
eigenvalues EBANDS = -2581.29690479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78345115 eV
energy without entropy = -416.78505760 energy(sigma->0) = -416.78398663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.5820188E-01 (-0.1111240E-02)
number of electron 674.0000011 magnetization 0.3651612
augmentation part 200.2210178 magnetization 0.6176180
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.181621 electrons x Angstroem
Tr[quadrupol] -14311.351623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000965 eV
added-field ion interaction 10.711470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70957E-01 rms(broyden)= 0.70956E-01
rms(prec ) = 0.72242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
23.1186 3.3011 3.3011 3.1363 2.7803 2.7803 1.3320 1.3320 1.2950 1.0287
1.0287 0.8271 0.8271 0.7304 0.7304 0.7769 0.7769 0.6408 0.5872 0.5872
0.5066 0.5066 0.1080 0.3694 0.3498 0.3498 0.3194 0.2936 0.2936 0.2754
0.2629 0.2565 0.2515 0.2118 0.2346 0.1928 0.1928 0.1697 0.1697 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36284298
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404999.64148561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53646411
PAW double counting = 61669.98537962 -60048.34485393
entropy T*S EENTRO = 0.00065434
eigenvalues EBANDS = -2584.20875899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84165303 eV
energy without entropy = -416.84230737 energy(sigma->0) = -416.84187115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.2344905E-01 (-0.8682796E-03)
number of electron 674.0000011 magnetization 0.6008279
augmentation part 200.2130255 magnetization 0.6751114
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.168945 electrons x Angstroem
Tr[quadrupol] -14311.157328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction 9.459836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74239E-01 rms(broyden)= 0.74238E-01
rms(prec ) = 0.80006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
22.9824 4.3058 3.3078 3.3078 2.6006 2.6006 1.4818 1.4818 1.4737 1.0326
1.0326 0.8758 0.8758 0.8125 0.8125 0.7301 0.7301 0.6235 0.5579 0.5579
0.5393 0.5393 0.4463 0.1080 0.3784 0.3429 0.3429 0.3018 0.3018 0.2801
0.2801 0.2558 0.2558 0.2494 0.2118 0.2357 0.1928 0.1928 0.1696 0.1696
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.11133912
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404995.98036339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54208027
PAW double counting = 61660.78796961 -60038.98533012
entropy T*S EENTRO = 0.00017837
eigenvalues EBANDS = -2586.80908039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86510208 eV
energy without entropy = -416.86528045 energy(sigma->0) = -416.86516154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.3546773E-01 (-0.1313275E-02)
number of electron 674.0000011 magnetization 0.4960427
augmentation part 200.2148394 magnetization 0.4370106
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.156929 electrons x Angstroem
Tr[quadrupol] -14310.753664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction 8.318781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69036E-01 rms(broyden)= 0.69035E-01
rms(prec ) = 0.78551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
22.9770 5.8144 3.3042 3.3042 2.3542 2.3542 2.1026 1.3607 1.3607 1.0419
1.0419 0.9184 0.9184 0.7300 0.7300 0.8083 0.8083 0.7640 0.6485 0.5587
0.5587 0.5138 0.5138 0.1080 0.3910 0.3513 0.3513 0.3289 0.3023 0.3023
0.2852 0.2689 0.2592 0.2511 0.2483 0.2118 0.2350 0.1928 0.1928 0.1696
0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97039817
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404984.81425802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47285468
PAW double counting = 61663.78869079 -60042.04423381
entropy T*S EENTRO = 0.00011020
eigenvalues EBANDS = -2596.74223628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90056981 eV
energy without entropy = -416.90068001 energy(sigma->0) = -416.90060654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.1150335E+00 (-0.6034456E-03)
number of electron 674.0000011 magnetization 0.2740760
augmentation part 200.2236788 magnetization 0.2175934
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.145719 electrons x Angstroem
Tr[quadrupol] -14310.410726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction 6.855005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32229E-01 rms(broyden)= 0.32227E-01
rms(prec ) = 0.33595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
23.0808 7.3408 3.3013 3.3013 2.4990 2.4990 2.2931 1.2988 1.2988 1.0556
1.0556 1.0243 0.9266 0.9266 0.8121 0.8121 0.7302 0.7302 0.6305 0.5651
0.5651 0.5651 0.4798 0.4798 0.1080 0.3773 0.3491 0.3491 0.3210 0.3009
0.3009 0.2823 0.2692 0.2588 0.2516 0.2465 0.2118 0.2350 0.1928 0.1928
0.1696 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.50672123
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404974.60588280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28980241
PAW double counting = 61673.79351219 -60052.24459910
entropy T*S EENTRO = -0.00030914
eigenvalues EBANDS = -2605.22295260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01560334 eV
energy without entropy = -417.01529421 energy(sigma->0) = -417.01550030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.1385528E+00 (-0.3548070E-03)
number of electron 674.0000011 magnetization 0.0642176
augmentation part 200.2257196 magnetization 0.0408460
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.136645 electrons x Angstroem
Tr[quadrupol] -14310.194452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 6.020444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20831E-01 rms(broyden)= 0.20829E-01
rms(prec ) = 0.24858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
23.2937 8.3853 3.3051 3.3051 2.5151 2.5151 2.3242 1.3183 1.3183 1.0641
1.0641 0.9996 0.9996 0.7303 0.7303 0.8107 0.8107 0.8246 0.8246 0.5998
0.5583 0.5583 0.5064 0.5064 0.4310 0.1080 0.3653 0.3460 0.3460 0.3104
0.2975 0.2975 0.2832 0.2678 0.2586 0.2118 0.2516 0.2460 0.2353 0.1928
0.1928 0.1696 0.1696 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67223577
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404968.19567520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11123101
PAW double counting = 61674.73261302 -60053.28903500
entropy T*S EENTRO = -0.00057669
eigenvalues EBANDS = -2610.65305348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15415611 eV
energy without entropy = -417.15357942 energy(sigma->0) = -417.15396388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.5229214E-01 (-0.8182866E-04)
number of electron 674.0000011 magnetization -0.0962913
augmentation part 200.2218768 magnetization -0.0872845
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.130919 electrons x Angstroem
Tr[quadrupol] -14310.132432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 5.377517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.15482E-01
rms(prec ) = 0.19294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
23.3078 9.0965 3.2362 3.2362 2.3602 2.3602 1.5322 1.5322 0.9681 0.9681
0.9498 0.9498 0.6809 0.6809 0.6811 0.6811 0.6234 0.5452 0.5452 0.5554
0.5554 0.1078 0.3654 0.3654 0.3628 0.3300 0.1666 0.1697 0.1697 0.1928
0.1928 0.2119 0.3040 0.2980 0.2830 0.2358 0.2667 0.2453 0.2548 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02935321
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404967.29971301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06284258
PAW double counting = 61670.78167698 -60049.32042192
entropy T*S EENTRO = -0.00064710
eigenvalues EBANDS = -2610.92764345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20644824 eV
energy without entropy = -417.20580115 energy(sigma->0) = -417.20623254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.4331858E-01 (-0.3805752E-04)
number of electron 674.0000011 magnetization -0.0925103
augmentation part 200.2196018 magnetization -0.0577361
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.126761 electrons x Angstroem
Tr[quadrupol] -14310.135173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 5.206758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12900E-01 rms(broyden)= 0.12899E-01
rms(prec ) = 0.13252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
23.3480 9.9122 3.2358 3.2358 2.3105 2.3105 1.6279 1.6279 1.0975 1.0975
0.9729 0.9729 0.6850 0.6850 0.7056 0.7056 0.6340 0.5893 0.5893 0.5387
0.5387 0.0992 0.4437 0.3614 0.3614 0.3587 0.3296 0.1660 0.1697 0.1697
0.1928 0.1928 0.3057 0.2119 0.2900 0.2781 0.2357 0.2655 0.2547 0.2536
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85862556
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404967.91260431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03555672
PAW double counting = 61667.88988522 -60046.38754179
entropy T*S EENTRO = -0.00046901
eigenvalues EBANDS = -2610.20132366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24976682 eV
energy without entropy = -417.24929781 energy(sigma->0) = -417.24961048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.3444265E-01 (-0.2110869E-04)
number of electron 674.0000011 magnetization -0.0377775
augmentation part 200.2175554 magnetization -0.0061932
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.120296 electrons x Angstroem
Tr[quadrupol] -14310.108984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction 4.582273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88555E-02 rms(broyden)= 0.88553E-02
rms(prec ) = 0.91678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
23.2575 10.7342 3.2287 3.2287 2.3428 2.3428 1.7556 1.7556 0.9784 0.9784
1.1072 1.1072 0.6802 0.6802 0.7390 0.7390 0.6456 0.6456 0.6347 0.5345
0.5345 0.5437 0.1019 0.3771 0.3723 0.3555 0.3508 0.1662 0.1697 0.1697
0.1928 0.1928 0.2119 0.3112 0.3030 0.2916 0.2719 0.2357 0.2607 0.2552
0.2530 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23418702
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404968.08032625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00836179
PAW double counting = 61669.56974904 -60048.07160138
entropy T*S EENTRO = -0.00051955
eigenvalues EBANDS = -2609.41216459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28420947 eV
energy without entropy = -417.28368991 energy(sigma->0) = -417.28403628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) :-0.1335880E-01 (-0.1002387E-04)
number of electron 674.0000011 magnetization -0.0246327
augmentation part 200.2158399 magnetization -0.0062416
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.114216 electrons x Angstroem
Tr[quadrupol] -14310.092970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 4.009912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48511E-02 rms(broyden)= 0.48509E-02
rms(prec ) = 0.55783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
23.2074 11.2105 3.2264 3.2264 2.4646 2.4646 1.8231 1.8231 0.9774 0.9774
1.0115 1.0115 0.6742 0.6742 0.7879 0.7663 0.7663 0.6261 0.6261 0.6374
0.5318 0.5318 0.4540 0.1078 0.3657 0.3657 0.3557 0.3354 0.1664 0.1697
0.1697 0.1928 0.1928 0.2120 0.3059 0.2925 0.2925 0.2694 0.2357 0.2563
0.2563 0.2518 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66186791
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404968.52062122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00066986
PAW double counting = 61669.76240355 -60048.26379981
entropy T*S EENTRO = -0.00052752
eigenvalues EBANDS = -2608.40566550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29756827 eV
energy without entropy = -417.29704075 energy(sigma->0) = -417.29739243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7759
total energy-change (2. order) :-0.4232537E-02 (-0.3790957E-05)
number of electron 674.0000011 magnetization -0.0276015
augmentation part 200.2154175 magnetization -0.0145268
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.111058 electrons x Angstroem
Tr[quadrupol] -14310.098404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 3.899020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31738E-02 rms(broyden)= 0.31736E-02
rms(prec ) = 0.39428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
23.2088 11.4750 3.2298 3.2298 2.5039 2.5039 1.8976 1.8976 1.1137 1.1137
0.9802 0.9802 0.6723 0.6723 0.8359 0.8359 0.6537 0.6537 0.6737 0.6353
0.5338 0.5338 0.5411 0.1125 0.4121 0.3579 0.3591 0.3591 0.1666 0.1697
0.1697 0.1928 0.1928 0.3209 0.2120 0.3082 0.2921 0.2828 0.2683 0.2357
0.2545 0.2545 0.2506 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55099653
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404968.93453640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99905243
PAW double counting = 61668.66974513 -60047.17109279
entropy T*S EENTRO = -0.00054535
eigenvalues EBANDS = -2607.88352482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30180080 eV
energy without entropy = -417.30125546 energy(sigma->0) = -417.30161902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6943
total energy-change (2. order) :-0.1670597E-02 (-0.1686460E-05)
number of electron 674.0000011 magnetization -0.0260708
augmentation part 200.2157267 magnetization -0.0146754
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.107657 electrons x Angstroem
Tr[quadrupol] -14310.092327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction 3.458429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32308E-02 rms(broyden)= 0.32306E-02
rms(prec ) = 0.41873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
18.9149 11.6928 3.5476 3.5476 2.5070 2.2215 1.6997 1.2407 1.2407 0.8848
0.8848 0.9412 0.9412 0.6494 0.6494 0.6594 0.6329 0.5164 0.5164 0.5221
0.4205 0.4205 0.4005 0.1272 0.3526 0.1675 0.1692 0.1699 0.1926 0.1926
0.3150 0.3055 0.2942 0.2788 0.2330 0.2664 0.2594 0.2491 0.2475 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11042787
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404969.38459786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99917650
PAW double counting = 61667.73962651 -60046.24236865
entropy T*S EENTRO = -0.00055447
eigenvalues EBANDS = -2606.99328576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30347140 eV
energy without entropy = -417.30291693 energy(sigma->0) = -417.30328658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) :-0.9887370E-03 (-0.1201536E-05)
number of electron 674.0000011 magnetization -0.0264351
augmentation part 200.2160699 magnetization -0.0162920
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.104717 electrons x Angstroem
Tr[quadrupol] -14310.087565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 3.051533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32659E-02 rms(broyden)= 0.32657E-02
rms(prec ) = 0.42926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
18.9388 11.7809 3.5349 3.5349 2.6277 2.3752 2.0184 1.3732 1.3732 0.8747
0.8747 0.8912 0.8912 0.6463 0.6463 0.7362 0.7362 0.5201 0.5201 0.5169
0.4608 0.4093 0.4093 0.1282 0.3803 0.1676 0.1691 0.1699 0.1926 0.1926
0.3304 0.3095 0.3023 0.2932 0.2331 0.2751 0.2663 0.2601 0.2497 0.2475
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70354942
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404969.89052894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00056939
PAW double counting = 61667.56469817 -60046.06807029
entropy T*S EENTRO = -0.00057226
eigenvalues EBANDS = -2606.08221008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30446014 eV
energy without entropy = -417.30388787 energy(sigma->0) = -417.30426938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.8685915E-03 (-0.1048167E-05)
number of electron 674.0000011 magnetization -0.0083040
augmentation part 200.2158843 magnetization 0.0003771
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.102289 electrons x Angstroem
Tr[quadrupol] -14310.083406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction 2.675572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25987E-02 rms(broyden)= 0.25985E-02
rms(prec ) = 0.32067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
19.0253 11.8149 3.5544 3.5544 2.8990 2.4695 1.8824 1.4217 1.4217 0.8785
0.8785 0.9566 0.9566 0.8393 0.6310 0.6310 0.7036 0.5880 0.5210 0.5210
0.5185 0.1285 0.4009 0.4009 0.3781 0.3781 0.1677 0.1690 0.1700 0.1926
0.1926 0.3223 0.3067 0.2964 0.2930 0.2326 0.2727 0.2665 0.2596 0.2480
0.2480 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32760373
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404970.43273822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00232797
PAW double counting = 61667.14669653 -60045.64936145
entropy T*S EENTRO = -0.00055766
eigenvalues EBANDS = -2605.16740409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30532873 eV
energy without entropy = -417.30477107 energy(sigma->0) = -417.30514284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6484
total energy-change (2. order) :-0.3715146E-03 (-0.7067132E-06)
number of electron 674.0000011 magnetization 0.0105161
augmentation part 200.2155351 magnetization 0.0139315
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.098109 electrons x Angstroem
Tr[quadrupol] -14309.944799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -0.360969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35446E-02 rms(broyden)= 0.35444E-02
rms(prec ) = 0.50423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
18.9035 11.8857 3.5266 3.5266 3.3050 2.4894 2.1628 1.4238 1.4238 1.0116
1.0116 0.8756 0.8756 0.8852 0.6399 0.6399 0.7316 0.7316 0.5240 0.5240
0.5547 0.5269 0.1015 0.3924 0.3924 0.3711 0.1663 0.1701 0.1690 0.1926
0.1926 0.3265 0.3101 0.3076 0.2931 0.2318 0.2767 0.2656 0.2630 0.2576
0.2433 0.2433 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29108689
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404970.85351828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00400477
PAW double counting = 61666.92154194 -60045.42473991
entropy T*S EENTRO = -0.00056728
eigenvalues EBANDS = -2601.71161283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30570024 eV
energy without entropy = -417.30513296 energy(sigma->0) = -417.30551115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.3237549E-03 (-0.8709480E-06)
number of electron 674.0000011 magnetization 0.0211245
augmentation part 200.2156382 magnetization 0.0198761
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.098301 electrons x Angstroem
Tr[quadrupol] -14309.890761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -1.534849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91188E-03 rms(broyden)= 0.91086E-03
rms(prec ) = 0.10098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
18.9381 11.9222 3.5181 3.5181 3.6450 2.4955 2.1021 1.7242 1.2735 1.2735
0.8733 0.8733 0.8922 0.8922 0.6521 0.6521 0.7250 0.7250 0.5268 0.5268
0.5643 0.5209 0.5209 0.0759 0.3866 0.3866 0.3724 0.1654 0.1700 0.1692
0.1925 0.1925 0.3245 0.3115 0.3073 0.2931 0.2318 0.2770 0.2644 0.2644
0.2576 0.2431 0.2431 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11720589
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.20221308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00529427
PAW double counting = 61667.02953781 -60045.53401200
entropy T*S EENTRO = -0.00054708
eigenvalues EBANDS = -2600.18939427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30602400 eV
energy without entropy = -417.30547692 energy(sigma->0) = -417.30584164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) :-0.2068913E-03 (-0.5383343E-06)
number of electron 674.0000011 magnetization 0.0145245
augmentation part 200.2154892 magnetization 0.0104579
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.098761 electrons x Angstroem
Tr[quadrupol] -14309.895064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -1.542032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20510E-02 rms(broyden)= 0.20506E-02
rms(prec ) = 0.28141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
12.4473 6.0181 3.5971 2.7896 2.7896 2.2424 1.9255 1.9255 1.1140 1.1140
1.0421 0.8657 0.8657 0.6837 0.6837 0.7515 0.7515 0.5970 0.5379 0.5379
0.0576 0.5014 0.3767 0.3767 0.1648 0.1695 0.1699 0.1947 0.3280 0.3105
0.3105 0.2993 0.2750 0.2771 0.2277 0.2604 0.2398 0.2465 0.2465 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11002046
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.50348890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00646462
PAW double counting = 61667.07303471 -60045.57885109
entropy T*S EENTRO = -0.00054533
eigenvalues EBANDS = -2599.88096981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30623089 eV
energy without entropy = -417.30568556 energy(sigma->0) = -417.30604911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) :-0.5569113E-04 (-0.1512892E-06)
number of electron 674.0000011 magnetization 0.0038193
augmentation part 200.2153388 magnetization 0.0009781
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.098283 electrons x Angstroem
Tr[quadrupol] -14309.927133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -0.948092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91197E-03 rms(broyden)= 0.91144E-03
rms(prec ) = 0.10759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
12.4482 6.0827 3.8120 2.9591 2.9591 2.3824 2.0175 1.9441 1.3146 1.0145
1.0145 0.8647 0.8647 0.7146 0.7146 0.7515 0.7515 0.6256 0.5654 0.5309
0.5309 0.0524 0.5010 0.3839 0.3671 0.1648 0.1694 0.1699 0.1945 0.3288
0.3109 0.3024 0.2226 0.2808 0.2762 0.2694 0.2595 0.2363 0.2421 0.2464
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70396274
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.64194347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00703231
PAW double counting = 61667.02824106 -60045.53470129
entropy T*S EENTRO = -0.00055480
eigenvalues EBANDS = -2600.33642759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30628658 eV
energy without entropy = -417.30573178 energy(sigma->0) = -417.30610165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.1683736E-03 (-0.2724063E-06)
number of electron 674.0000011 magnetization 0.0017101
augmentation part 200.2153902 magnetization 0.0011068
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.098025 electrons x Angstroem
Tr[quadrupol] -14309.928195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -0.945606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43266E-03 rms(broyden)= 0.43158E-03
rms(prec ) = 0.57506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
12.4468 6.7674 3.8933 2.9620 2.9620 2.4256 2.0298 1.9258 1.3493 1.0270
1.0270 0.8601 0.8601 0.7157 0.7157 0.7561 0.7561 0.7430 0.5903 0.5279
0.5279 0.0531 0.4811 0.4122 0.3839 0.3583 0.1647 0.1694 0.1700 0.1944
0.3261 0.3043 0.3043 0.2205 0.2785 0.2728 0.2653 0.2594 0.2371 0.2428
0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.70645084
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.77033312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00745433
PAW double counting = 61667.02594292 -60045.53314382
entropy T*S EENTRO = -0.00055180
eigenvalues EBANDS = -2600.21037875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30645495 eV
energy without entropy = -417.30590315 energy(sigma->0) = -417.30627102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4861
total energy-change (2. order) :-0.1143891E-03 (-0.1889217E-06)
number of electron 674.0000011 magnetization -0.0006849
augmentation part 200.2153425 magnetization -0.0008204
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.095883 electrons x Angstroem
Tr[quadrupol] -14310.145712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction 3.366258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16401E-02 rms(broyden)= 0.16397E-02
rms(prec ) = 0.23807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
12.4723 6.6461 4.3922 2.8544 2.8544 2.3740 2.0220 2.0220 1.4692 1.1343
0.7492 0.7492 1.0030 1.0030 0.8326 0.8326 0.8131 0.7501 0.6243 0.0301
0.5277 0.5277 0.4936 0.4936 0.3861 0.3763 0.3455 0.1645 0.1692 0.1701
0.1959 0.3182 0.3019 0.3019 0.2193 0.2784 0.2368 0.2368 0.2692 0.2654
0.2565 0.2455 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01832658
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.87137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00779091
PAW double counting = 61667.00497387 -60045.51272672
entropy T*S EENTRO = -0.00056299
eigenvalues EBANDS = -2604.42110018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30656934 eV
energy without entropy = -417.30600636 energy(sigma->0) = -417.30638168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) :-0.6255777E-04 (-0.1463396E-06)
number of electron 674.0000011 magnetization 0.0017996
augmentation part 200.2153872 magnetization 0.0019649
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.094311 electrons x Angstroem
Tr[quadrupol] -14310.245681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 5.280815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20859E-02 rms(broyden)= 0.20856E-02
rms(prec ) = 0.30714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
12.4534 6.7432 4.5702 2.8447 2.8447 2.3803 2.0404 2.0404 1.5845 1.2313
0.7667 0.7667 0.9897 0.9897 0.8268 0.8268 0.9320 0.7384 0.6932 0.0256
0.5294 0.5294 0.5496 0.4606 0.4606 0.3812 0.3651 0.1645 0.1693 0.1700
0.3335 0.1941 0.2111 0.3178 0.3038 0.2970 0.2784 0.2691 0.2360 0.2570
0.2555 0.2480 0.2458 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93289235
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.94626753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00791720
PAW double counting = 61666.92275708 -60045.43086340
entropy T*S EENTRO = -0.00056336
eigenvalues EBANDS = -2606.26060871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30663190 eV
energy without entropy = -417.30606855 energy(sigma->0) = -417.30644412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2782
total energy-change (2. order) :-0.3018709E-04 (-0.2642901E-07)
number of electron 674.0000011 magnetization -0.0041322
augmentation part 200.2153400 magnetization -0.0045680
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.093889 electrons x Angstroem
Tr[quadrupol] -14310.288877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 6.097542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16981E-02 rms(broyden)= 0.16979E-02
rms(prec ) = 0.25119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
12.2513 4.7668 2.8823 2.3384 2.3384 2.1065 1.0412 1.0412 1.3020 1.3020
1.0686 1.0686 0.8097 0.8097 0.9063 0.8144 0.6889 0.0304 0.6213 0.6019
0.5198 0.4992 0.4717 0.3770 0.3691 0.1645 0.1698 0.1697 0.2002 0.2113
0.3186 0.3053 0.3033 0.2888 0.2737 0.2645 0.2350 0.2416 0.2490 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74962218
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404971.99440103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00808576
PAW double counting = 61666.92242148 -60045.43059851
entropy T*S EENTRO = -0.00056350
eigenvalues EBANDS = -2607.02933291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30666209 eV
energy without entropy = -417.30609859 energy(sigma->0) = -417.30647425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.2012296E-04 (-0.7791027E-07)
number of electron 674.0000011 magnetization 0.0005650
augmentation part 200.2154045 magnetization 0.0015439
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.094400 electrons x Angstroem
Tr[quadrupol] -14310.304317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 6.412398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47204E-03 rms(broyden)= 0.47090E-03
rms(prec ) = 0.59628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
12.2573 4.9987 2.8805 2.4202 2.4202 2.0898 1.8218 1.0274 1.0274 1.1915
1.0649 1.0649 0.7924 0.7924 0.9213 0.7885 0.7282 0.6576 0.6253 0.0190
0.5122 0.4596 0.4596 0.3890 0.3719 0.1646 0.1697 0.1697 0.3365 0.3224
0.2003 0.2117 0.3039 0.3028 0.2729 0.2729 0.2336 0.2633 0.2413 0.2505
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06447513
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.00704235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00805223
PAW double counting = 61666.89000061 -60045.39847803
entropy T*S EENTRO = -0.00055388
eigenvalues EBANDS = -2607.33124038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30668221 eV
energy without entropy = -417.30612833 energy(sigma->0) = -417.30649758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3803
total energy-change (2. order) :-0.4572493E-04 (-0.6991337E-07)
number of electron 674.0000011 magnetization -0.0007160
augmentation part 200.2153489 magnetization -0.0007883
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.094655 electrons x Angstroem
Tr[quadrupol] -14310.304807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 6.429722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39350E-03 rms(broyden)= 0.39225E-03
rms(prec ) = 0.55106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
12.2592 4.9885 2.8040 2.3526 2.3526 2.1589 1.9322 1.1013 1.1013 1.2119
1.1193 1.1193 0.8895 0.8895 0.9229 0.7881 0.7360 0.7360 0.0086 0.6197
0.5677 0.4787 0.4787 0.4022 0.1646 0.1699 0.1696 0.3764 0.3549 0.2003
0.2118 0.3204 0.3077 0.3077 0.3020 0.2921 0.2762 0.2636 0.2343 0.2409
0.2495 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.08179733
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.06857603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00833808
PAW double counting = 61666.91136093 -60045.41976119
entropy T*S EENTRO = -0.00055266
eigenvalues EBANDS = -2607.28743885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30672794 eV
energy without entropy = -417.30617528 energy(sigma->0) = -417.30654372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.4558354E-04 (-0.6911937E-07)
number of electron 674.0000011 magnetization -0.0009462
augmentation part 200.2153672 magnetization -0.0005819
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.095101 electrons x Angstroem
Tr[quadrupol] -14310.289464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 6.176282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81416E-03 rms(broyden)= 0.81358E-03
rms(prec ) = 0.11924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
12.2592 5.1488 2.6639 2.5335 2.1221 2.1221 2.1439 1.0877 1.0877 1.3181
1.1197 1.1197 0.9539 0.9539 0.9104 0.8209 0.7875 0.7299 0.0099 0.6205
0.5682 0.5226 0.5226 0.4362 0.1647 0.1699 0.1694 0.3858 0.3755 0.1937
0.2100 0.3397 0.2891 0.2891 0.3169 0.3005 0.3005 0.2762 0.2334 0.2631
0.2403 0.2489 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82835521
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.07788737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00834642
PAW double counting = 61666.90162869 -60045.41008692
entropy T*S EENTRO = -0.00055019
eigenvalues EBANDS = -2607.02468382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30677352 eV
energy without entropy = -417.30622333 energy(sigma->0) = -417.30659012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2431
total energy-change (2. order) :-0.1983782E-04 (-0.8057528E-08)
number of electron 674.0000011 magnetization 0.0008481
augmentation part 200.2153749 magnetization 0.0013226
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.095217 electrons x Angstroem
Tr[quadrupol] -14310.273805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 5.899692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65185E-03 rms(broyden)= 0.65115E-03
rms(prec ) = 0.95487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
12.2729 5.3529 2.9201 2.9201 2.1248 1.9112 1.9112 1.1725 1.1725 1.0036
1.0036 1.2531 1.1882 1.1882 0.9191 0.7885 0.7484 0.7484 0.0121 0.6202
0.5785 0.5647 0.5647 0.5212 0.4503 0.3747 0.3550 0.3550 0.1644 0.1699
0.1694 0.1950 0.2083 0.3241 0.3037 0.3063 0.2822 0.2767 0.2666 0.2340
0.2367 0.2510 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.55176443
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.07949995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00832759
PAW double counting = 61666.88692729 -60045.39535237
entropy T*S EENTRO = -0.00055029
eigenvalues EBANDS = -2606.74651452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30679336 eV
energy without entropy = -417.30624307 energy(sigma->0) = -417.30660993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2513
total energy-change (2. order) :-0.1974456E-04 (-0.1026199E-07)
number of electron 674.0000011 magnetization -0.0005276
augmentation part 200.2153630 magnetization -0.0004938
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.095342 electrons x Angstroem
Tr[quadrupol] -14310.257941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 5.622968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53772E-03 rms(broyden)= 0.53688E-03
rms(prec ) = 0.78386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
12.2799 5.1234 5.1234 3.0834 2.2226 1.6982 1.2756 1.2756 1.1113 1.1113
0.8777 0.8777 0.8311 0.8311 0.6220 0.6220 0.6903 0.6903 0.0121 0.6003
0.5671 0.4195 0.4195 0.4297 0.3730 0.3604 0.1643 0.1696 0.3191 0.3016
0.2853 0.2853 0.2097 0.2198 0.2773 0.2614 0.2334 0.2492 0.2434 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27503953
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.08237583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00833039
PAW double counting = 61666.89488698 -60045.40320549
entropy T*S EENTRO = -0.00055117
eigenvalues EBANDS = -2606.46704197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30681310 eV
energy without entropy = -417.30626194 energy(sigma->0) = -417.30662938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2315
total energy-change (2. order) :-0.1211459E-04 (-0.5578102E-08)
number of electron 674.0000011 magnetization 0.0000316
augmentation part 200.2153574 magnetization 0.0003318
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.095446 electrons x Angstroem
Tr[quadrupol] -14310.242323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 5.344353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35890E-03 rms(broyden)= 0.35762E-03
rms(prec ) = 0.52025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
12.2927 5.2090 5.2090 3.2105 2.2754 1.7307 1.3316 1.3316 1.1060 1.1060
0.8689 0.8689 0.9079 0.9079 0.6208 0.6208 0.8009 0.0121 0.6679 0.6182
0.6182 0.5553 0.3853 0.3853 0.3942 0.3777 0.3587 0.1641 0.1694 0.3196
0.1942 0.3040 0.2939 0.2120 0.2771 0.2630 0.2340 0.2385 0.2547 0.2492
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99642399
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.08813919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00832681
PAW double counting = 61666.86615634 -60045.37436878
entropy T*S EENTRO = -0.00055215
eigenvalues EBANDS = -2606.18277669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30682522 eV
energy without entropy = -417.30627307 energy(sigma->0) = -417.30664117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2572
total energy-change (2. order) :-0.1349026E-04 (-0.1171202E-07)
number of electron 674.0000011 magnetization -0.0002009
augmentation part 200.2153467 magnetization -0.0000641
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.095563 electrons x Angstroem
Tr[quadrupol] -14310.226224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 5.065802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12426E-03 rms(broyden)= 0.12052E-03
rms(prec ) = 0.16651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
12.3059 5.3076 5.3076 3.4855 2.4565 1.7318 1.3779 1.3779 1.1953 0.9266
0.9266 1.0229 1.0229 1.0043 0.8026 0.6219 0.6219 0.6869 0.6328 0.6328
0.0124 0.5666 0.4264 0.4264 0.4029 0.3593 0.3593 0.1641 0.1695 0.1832
0.3418 0.3196 0.3033 0.2951 0.2105 0.2749 0.2633 0.2320 0.2380 0.2536
0.2495 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71787296
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.08904846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00832984
PAW double counting = 61666.86739947 -60045.37553465
entropy T*S EENTRO = -0.00055299
eigenvalues EBANDS = -2605.90340935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30683871 eV
energy without entropy = -417.30628572 energy(sigma->0) = -417.30665438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.8168376E-05 (-0.1418387E-07)
number of electron 674.0000011 magnetization -0.0002009
augmentation part 200.2153467 magnetization -0.0000641
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.095725 electrons x Angstroem
Tr[quadrupol] -14310.210581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 4.788769 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44083909
Ewald energy TEWEN = 355123.51747114
-Hartree energ DENC = -404972.09177896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00834083
PAW double counting = 61666.86187417 -60045.36996273
entropy T*S EENTRO = -0.00055399
eigenvalues EBANDS = -2605.62370974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30684688 eV
energy without entropy = -417.30629289 energy(sigma->0) = -417.30666221
--------------------------------------------------------------------------------------------------------
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 -73.9608 2 -73.9525 3 -73.9573 4 -73.9586 5 -73.9537
6 -73.9434 7 -73.9499 8 -73.9493 9 -73.9628 10 -73.9520
11 -73.9618 12 -73.9458 13 -73.9587 14 -73.9637 15 -73.9615
16 -73.9560 17 -74.4844 18 -74.4853 19 -74.4705 20 -74.4748
21 -74.4785 22 -74.4767 23 -74.4634 24 -74.4854 25 -74.4681
26 -74.4727 27 -74.4783 28 -74.4764 29 -74.4833 30 -74.4868
31 -74.4825 32 -74.4714 33 -74.4857 34 -74.4727 35 -74.5042
36 -74.4883 37 -74.4839 38 -74.4793 39 -74.4814 40 -74.4908
41 -74.4668 42 -74.4657 43 -74.4687 44 -74.4663 45 -74.4620
46 -74.4786 47 -74.5316 48 -74.4717 49 -73.9461 50 -73.9756
51 -73.9926 52 -73.9839 53 -74.1441 54 -73.9426 55 -73.9679
56 -73.9841 57 -73.9833 58 -73.9650 59 -73.9809 60 -73.9650
61 -73.9796 62 -73.9698 63 -73.9513 64 -73.9864 65 -40.4586
66 -39.7787 67 -39.8473 68 -40.6187 69 -76.8286 70 -76.9578
71 -76.8955 72 -75.7790 73 -94.8242
E-fermi : -0.3103 XC(G=0): -5.1257 alpha+bet : -5.3767
Fermi energy: -0.3103192776
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2752 1.00000
2 -21.4335 1.00000
3 -20.9314 1.00000
4 -20.5763 1.00000
5 -12.4650 1.00000
6 -9.9168 1.00000
7 -9.8214 1.00000
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62 -5.8729 1.00000
63 -5.8696 1.00000
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73 -5.4078 1.00000
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85 -5.2331 1.00000
86 -5.2277 1.00000
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288 -1.3836 1.00000
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290 -1.3711 1.00000
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293 -1.3583 1.00000
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295 -1.2617 1.00000
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297 -1.2494 1.00000
298 -1.0863 1.00000
299 -1.0622 1.00000
300 -1.0460 1.00000
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302 -0.8528 1.00000
303 -0.8471 1.00000
304 -0.8436 1.00000
305 -0.8417 1.00000
306 -0.8367 1.00000
307 -0.7836 1.00000
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311 -0.6516 1.00000
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314 -0.6272 1.00000
315 -0.5824 1.00000
316 -0.5324 1.00000
317 -0.5239 1.00000
318 -0.4776 1.00001
319 -0.4456 1.00044
320 -0.4412 1.00068
321 -0.4387 1.00086
322 -0.3416 0.93094
323 -0.3231 0.70799
324 -0.2829 0.10418
325 -0.2792 0.07017
326 -0.2784 0.06369
327 -0.2727 0.02304
328 -0.2708 0.01238
329 -0.2695 0.00570
330 -0.2677 -0.00233
331 -0.2629 -0.01887
332 -0.2602 -0.02542
333 -0.2556 -0.03237
334 -0.2548 -0.03315
335 -0.2414 -0.03251
336 -0.2112 -0.00846
337 -0.2105 -0.00807
338 -0.2056 -0.00580
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340 -0.0597 -0.00000
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344 -0.0299 -0.00000
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348 -0.0120 -0.00000
349 -0.0074 -0.00000
350 -0.0060 -0.00000
351 -0.0017 -0.00000
352 0.0014 -0.00000
353 0.1033 -0.00000
354 0.2651 -0.00000
355 0.2685 -0.00000
356 0.2759 -0.00000
357 0.3043 -0.00000
358 0.3049 -0.00000
359 0.3060 -0.00000
360 0.3783 -0.00000
361 0.6280 -0.00000
362 0.6439 -0.00000
363 0.6949 -0.00000
364 1.7527 0.00000
365 1.7553 0.00000
366 1.7581 0.00000
367 1.7584 0.00000
368 1.7600 0.00000
369 1.7615 0.00000
370 1.9698 0.00000
371 2.0105 0.00000
372 2.0652 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) -37.77607
E6 (eV) : -19.9783
E8 (eV) : -17.7978
% 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 390556.59989390230.40978************ -220.86316 -216.40920 -23.24991
Hartree400807.39115400510.98539************ -163.72368 -178.30171 22.16859
E(xc) -2991.52603 -2991.41939 -3009.62923 -0.21351 -0.17111 -0.21984
Local ************************809857.92323 372.37724 397.18689 -7.41813
n-local 307.16953 301.78178 242.29493 0.79582 2.17559 1.38661
augment 3337.42035 3338.36242 3448.91660 0.34803 -1.19653 -0.29870
Kinetic 9879.26483 9863.66783 10142.79203 10.99891 -1.60416 8.71116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75248 -39.68424 -26.84150 0.02228 0.01911 -0.01529
-------------------------------------------------------------------------------------
Total -66.79588 -67.03399 -0.95238 -0.25806 1.69889 1.06449
in kB -34.60408 -34.72743 -0.49339 -0.13369 0.88012 0.55147
external pressure = -23.27 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
-----------------------------------------------------------------------------------------------
-.333E+00 -.447E-01 0.288E+04 0.319E+00 0.566E-01 -.287E+04 0.118E-01 -.820E-02 -.104E+01 0.582E-04 -.911E-03 0.706E-03
0.129E+00 0.303E+00 0.288E+04 -.134E+00 -.286E+00 -.288E+04 0.791E-02 -.110E-01 -.980E+00 -.362E-03 -.384E-03 0.286E-03
0.546E+00 -.476E+00 0.287E+04 -.509E+00 0.468E+00 -.287E+04 -.348E-01 0.153E-01 -.101E+01 -.735E-04 -.556E-03 0.729E-03
0.128E+01 0.845E-01 0.287E+04 -.127E+01 -.474E-01 -.287E+04 -.102E-01 -.367E-01 -.999E+00 -.296E-03 -.941E-04 0.616E-03
0.505E+00 0.245E-01 0.287E+04 -.514E+00 -.467E-01 -.287E+04 0.640E-02 0.264E-01 -.103E+01 -.136E-03 0.704E-04 0.113E-02
0.578E+00 0.156E+01 0.287E+04 -.565E+00 -.151E+01 -.287E+04 -.662E-02 -.543E-01 -.105E+01 0.101E-04 0.564E-03 0.101E-02
0.305E+00 0.617E+00 0.288E+04 -.267E+00 -.624E+00 -.287E+04 -.390E-01 0.139E-01 -.103E+01 0.253E-03 0.262E-04 0.109E-02
0.569E+00 0.422E+00 0.288E+04 -.593E+00 -.422E+00 -.288E+04 0.281E-01 0.175E-04 -.102E+01 -.551E-03 0.653E-03 0.722E-03
-.204E+00 -.437E+00 0.287E+04 0.224E+00 0.465E+00 -.287E+04 -.161E-01 -.255E-01 -.101E+01 0.283E-03 -.132E-03 0.614E-03
-.362E+00 -.114E+01 0.288E+04 0.332E+00 0.114E+01 -.287E+04 0.272E-01 0.128E-01 -.104E+01 0.795E-04 -.638E-03 0.766E-03
-.122E+01 -.104E+00 0.287E+04 0.120E+01 0.109E+00 -.287E+04 0.148E-01 0.123E-02 -.999E+00 0.376E-03 -.439E-03 0.285E-03
0.128E+00 -.122E+01 0.288E+04 -.123E+00 0.123E+01 -.288E+04 0.490E-03 -.891E-02 -.979E+00 -.651E-04 -.280E-03 0.770E-03
-.570E+00 0.749E+00 0.288E+04 0.591E+00 -.744E+00 -.287E+04 -.239E-01 -.148E-02 -.106E+01 0.598E-03 0.582E-03 0.682E-03
-.434E+00 0.294E+00 0.287E+04 0.449E+00 -.283E+00 -.287E+04 -.109E-01 -.821E-02 -.103E+01 0.206E-03 0.419E-03 0.798E-03
-.644E+00 0.353E+00 0.287E+04 0.643E+00 -.350E+00 -.287E+04 0.161E-02 -.388E-02 -.993E+00 -.570E-04 0.687E-03 0.363E-03
-.190E+00 -.300E+00 0.288E+04 0.167E+00 0.299E+00 -.288E+04 0.266E-01 0.303E-02 -.103E+01 -.323E-03 0.434E-03 0.859E-03
0.804E+00 -.205E+01 0.107E+04 -.808E+00 0.207E+01 -.107E+04 -.103E-02 -.102E-01 -.410E+00 0.302E-03 -.123E-02 0.310E-02
-.764E+00 0.534E+00 0.107E+04 0.760E+00 -.518E+00 -.107E+04 -.154E-01 -.179E-01 -.428E+00 0.668E-04 -.713E-03 0.331E-02
-.241E+01 -.182E+01 0.107E+04 0.238E+01 0.187E+01 -.107E+04 0.324E-01 -.495E-01 -.415E+00 -.235E-03 -.117E-02 0.315E-02
0.474E+01 0.675E+00 0.107E+04 -.472E+01 -.649E+00 -.107E+04 -.443E-01 -.277E-01 -.405E+00 -.320E-03 -.256E-03 0.319E-02
-.590E+00 0.157E+01 0.107E+04 0.567E+00 -.156E+01 -.107E+04 0.251E-01 -.125E-01 -.400E+00 -.634E-04 0.313E-04 0.309E-02
0.235E+01 0.432E+01 0.107E+04 -.235E+01 -.433E+01 -.107E+04 -.109E-01 -.629E-02 -.397E+00 -.689E-03 0.102E-02 0.319E-02
0.117E+01 -.671E+00 0.107E+04 -.116E+01 0.693E+00 -.107E+04 -.374E-02 -.376E-01 -.356E+00 -.774E-03 0.308E-03 0.319E-02
0.294E+01 0.293E+01 0.107E+04 -.286E+01 -.294E+01 -.107E+04 -.990E-01 -.214E-01 -.469E+00 -.494E-03 0.753E-03 0.332E-02
-.437E+01 0.922E+00 0.107E+04 0.433E+01 -.857E+00 -.107E+04 0.608E-01 -.714E-01 -.462E+00 0.347E-03 -.213E-03 0.332E-02
-.976E+00 -.634E+01 0.107E+04 0.989E+00 0.637E+01 -.107E+04 -.296E-02 -.156E-01 -.374E+00 -.220E-03 -.539E-03 0.323E-02
0.453E+00 0.101E+01 0.107E+04 -.448E+00 -.101E+01 -.107E+04 0.102E-01 -.242E-02 -.427E+00 -.943E-04 0.242E-03 0.322E-02
0.238E+01 -.663E+01 0.107E+04 -.236E+01 0.662E+01 -.107E+04 -.212E-01 0.235E-01 -.387E+00 0.152E-03 -.587E-03 0.317E-02
-.279E+01 0.377E+01 0.107E+04 0.281E+01 -.376E+01 -.107E+04 -.107E-01 -.216E-01 -.399E+00 0.606E-03 0.723E-03 0.329E-02
-.803E+00 0.824E-01 0.107E+04 0.800E+00 -.954E-01 -.107E+04 0.109E-02 0.178E-01 -.439E+00 0.817E-03 0.187E-03 0.310E-02
-.232E+01 0.538E+01 0.107E+04 0.225E+01 -.536E+01 -.107E+04 0.953E-01 -.326E-01 -.447E+00 0.574E-03 0.995E-03 0.316E-02
0.322E+00 -.274E+01 0.106E+04 -.302E+00 0.261E+01 -.106E+04 -.186E-01 0.124E+00 -.510E+00 0.193E-04 0.456E-03 0.324E-02
0.851E+01 0.193E+02 -.744E+03 -.843E+01 -.192E+02 0.744E+03 -.707E-01 -.744E-01 0.246E+00 -.676E-04 0.936E-03 0.355E-02
0.165E+02 -.541E+01 -.739E+03 -.165E+02 0.541E+01 0.738E+03 -.983E-02 -.813E-02 0.297E+00 -.214E-04 -.192E-03 0.357E-02
0.123E+02 0.116E+02 -.760E+03 -.123E+02 -.116E+02 0.760E+03 -.210E-01 -.561E-01 0.342E+00 -.601E-03 0.551E-03 0.331E-02
0.316E+01 -.314E+01 -.760E+03 -.320E+01 0.309E+01 0.760E+03 0.177E-01 0.368E-01 0.405E+00 -.358E-04 -.861E-03 0.341E-02
0.255E+01 0.147E+02 -.767E+03 -.251E+01 -.146E+02 0.767E+03 -.455E-01 -.330E-01 0.397E+00 0.510E-03 0.488E-03 0.367E-02
-.452E+01 -.663E+01 -.771E+03 0.449E+01 0.661E+01 0.771E+03 0.309E-01 0.131E-01 0.412E+00 -.569E-04 -.982E-03 0.376E-02
0.319E+01 0.627E+01 -.771E+03 -.320E+01 -.630E+01 0.770E+03 0.365E-02 0.309E-01 0.424E+00 -.661E-03 0.511E-03 0.368E-02
0.701E+01 -.772E+01 -.765E+03 -.699E+01 0.778E+01 0.765E+03 -.273E-01 -.414E-01 0.384E+00 0.524E-03 -.684E-03 0.365E-02
-.166E+02 -.751E+01 -.751E+03 0.165E+02 0.745E+01 0.751E+03 0.149E-01 0.777E-01 0.399E+00 0.283E-04 -.832E-03 0.340E-02
-.970E+01 0.157E+02 -.742E+03 0.978E+01 -.157E+02 0.742E+03 -.553E-01 -.406E-01 0.511E+00 0.628E-03 0.692E-03 0.333E-02
-.372E+01 -.760E+01 -.734E+03 0.368E+01 0.762E+01 0.734E+03 0.477E-01 -.400E-01 0.177E+00 0.264E-04 -.165E-03 0.358E-02
-.103E+02 0.745E+01 -.767E+03 0.103E+02 -.745E+01 0.767E+03 0.621E-01 -.221E-01 0.368E+00 0.452E-04 0.329E-03 0.310E-02
-.673E+01 -.178E+02 -.757E+03 0.674E+01 0.178E+02 0.757E+03 -.101E-01 -.909E-03 0.398E+00 -.511E-03 -.578E-03 0.370E-02
-.130E+01 -.131E+01 -.771E+03 0.125E+01 0.133E+01 0.770E+03 0.399E-01 -.471E-01 0.461E+00 -.436E-03 0.581E-03 0.343E-02
0.458E+01 -.243E+02 -.774E+03 -.456E+01 0.240E+02 0.775E+03 -.262E-01 0.286E+00 -.490E-03 0.445E-04 -.358E-03 0.366E-02
-.454E+01 0.677E+01 -.767E+03 0.456E+01 -.673E+01 0.767E+03 0.602E-03 -.648E-01 0.445E+00 0.590E-03 0.572E-03 0.340E-02
0.129E+02 0.630E+02 -.245E+04 -.124E+02 -.635E+02 0.245E+04 -.443E+00 0.387E+00 0.675E+00 0.545E-04 0.545E-03 0.106E-02
0.291E+02 0.631E+02 -.260E+04 -.290E+02 -.632E+02 0.260E+04 -.802E-01 0.385E-01 0.104E+01 -.780E-04 0.579E-03 0.144E-02
0.746E+02 0.582E+02 -.251E+04 -.752E+02 -.594E+02 0.250E+04 0.519E+00 0.112E+01 0.211E+01 -.145E-03 0.553E-03 0.114E-02
-.108E+02 0.744E+02 -.258E+04 0.108E+02 -.744E+02 0.258E+04 -.165E-02 -.875E-01 0.729E+00 0.444E-03 0.481E-03 0.121E-02
0.250E+02 -.915E+02 -.244E+04 -.245E+02 0.925E+02 0.244E+04 -.568E+00 -.104E+01 0.258E+01 -.223E-04 -.234E-03 0.109E-02
0.141E+02 -.265E+02 -.261E+04 -.142E+02 0.267E+02 0.261E+04 0.916E-01 -.195E+00 0.971E+00 0.362E-03 -.304E-03 0.121E-02
0.553E+02 -.262E+02 -.257E+04 -.558E+02 0.264E+02 0.257E+04 0.502E+00 -.237E+00 0.131E+01 0.218E-03 -.514E-03 0.115E-02
0.777E+01 0.701E+01 -.263E+04 -.781E+01 -.694E+01 0.263E+04 0.282E-01 -.719E-01 0.103E+01 0.292E-03 -.443E-03 0.149E-02
0.131E+02 0.165E+02 -.263E+04 -.131E+02 -.166E+02 0.263E+04 -.111E-01 0.600E-01 0.103E+01 -.430E-03 0.438E-03 0.110E-02
-.644E+01 0.141E+02 -.262E+04 0.629E+01 -.141E+02 0.261E+04 0.136E+00 -.125E-02 0.102E+01 -.719E-04 0.143E-03 0.769E-03
-.313E+02 0.210E+02 -.261E+04 0.313E+02 -.210E+02 0.261E+04 0.355E-01 -.251E-01 0.989E+00 0.618E-04 0.341E-03 0.891E-03
-.845E+02 0.265E+02 -.253E+04 0.844E+02 -.266E+02 0.253E+04 0.676E-01 0.107E+00 0.336E+00 0.156E-03 0.132E-03 0.720E-03
-.183E+02 -.328E+02 -.262E+04 0.183E+02 0.328E+02 0.262E+04 0.280E-01 0.575E-01 0.108E+01 -.357E-03 -.355E-03 0.144E-02
-.472E+02 -.837E+02 -.248E+04 0.475E+02 0.835E+02 0.248E+04 -.250E+00 0.265E+00 0.431E+00 -.228E-03 -.407E-03 0.102E-02
-.327E+01 -.621E+02 -.260E+04 0.345E+01 0.623E+02 0.260E+04 -.188E+00 -.199E+00 0.108E+01 -.297E-03 -.235E-03 0.117E-02
-.456E+02 -.310E+02 -.260E+04 0.456E+02 0.310E+02 0.260E+04 0.213E-01 0.321E-01 0.105E+01 0.352E-04 -.704E-03 0.110E-02
-.215E+02 0.320E+02 -.218E+03 0.218E+02 -.327E+02 0.209E+03 -.396E+00 0.472E+00 0.783E+01 -.310E-05 0.249E-04 -.750E-04
-.218E+02 0.612E+01 -.235E+03 0.223E+02 -.774E+01 0.230E+03 -.719E+00 0.186E+01 0.587E+01 -.155E-04 -.644E-05 -.745E-04
-.181E+02 0.451E+02 -.320E+03 0.230E+02 -.498E+02 0.324E+03 -.497E+01 0.471E+01 -.356E+01 -.105E-07 0.217E-04 -.960E-04
0.137E+02 -.904E+02 -.343E+03 -.132E+02 0.983E+02 0.348E+03 -.622E+00 -.759E+01 -.370E+01 0.143E-04 -.302E-04 -.110E-03
-.110E+03 -.252E+03 -.171E+04 0.115E+03 0.289E+03 0.172E+04 -.458E+01 -.375E+02 -.809E+01 -.809E-04 -.708E-04 -.473E-03
0.163E+03 -.172E+02 -.183E+04 -.193E+03 0.179E+01 0.181E+04 0.296E+02 0.156E+02 0.258E+02 0.105E-03 0.504E-04 -.630E-03
-.175E+03 0.244E+03 -.170E+04 0.193E+03 -.272E+03 0.173E+04 -.176E+02 0.277E+02 -.269E+02 -.337E-04 0.105E-03 -.456E-03
0.267E+03 0.833E+02 -.171E+04 -.313E+03 -.927E+02 0.171E+04 0.458E+02 0.933E+01 -.864E+01 -.114E-04 0.611E-04 -.531E-03
-.127E+03 -.526E+02 -.180E+04 0.129E+03 0.581E+02 0.182E+04 -.181E+01 -.513E+01 -.191E+02 -.162E-04 0.335E-04 -.544E-03
-----------------------------------------------------------------------------------------------
-.445E+02 -.943E+01 0.303E+02 -.426E-12 -.853E-13 -.150E-10 0.445E+02 0.943E+01 -.304E+02 -.475E-04 0.209E-03 0.134E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99189 6.36084 0.03355 -0.001975 0.002758 0.011636
9.60755 8.76174 0.03067 0.002904 0.006421 0.000857
8.22231 6.36091 0.03735 0.002251 0.007044 0.016414
6.83532 8.76171 0.03713 -0.002495 0.000465 0.028281
12.37806 3.95948 0.03572 -0.002654 0.004230 0.010854
10.99346 1.55971 0.03416 0.006715 -0.002416 0.027300
9.60786 3.96055 0.03376 -0.001137 0.007063 0.021049
2.67649 1.56054 0.02978 0.004000 0.001287 -0.004763
15.15098 8.76164 0.04006 0.004532 0.002250 0.035051
13.76348 6.36126 0.03528 -0.003065 0.007563 0.004100
12.37744 8.76154 0.03541 -0.000274 0.005602 0.009928
5.44984 6.36032 0.03550 0.005353 0.004105 0.019273
8.22137 1.55965 0.03391 -0.002930 0.003472 0.020634
6.83618 3.96017 0.03925 0.004474 0.003404 0.021567
5.44942 1.55939 0.03633 -0.000241 -0.000173 0.008285
4.06340 3.95944 0.03620 0.003254 0.001806 0.005200
12.37811 7.15839 2.33121 -0.005034 0.002423 -0.042144
10.99191 4.75778 2.33293 -0.018810 -0.003014 -0.017881
9.60550 7.16105 2.33335 -0.000663 -0.002253 -0.041454
13.76661 4.75853 2.33054 -0.021438 -0.001450 -0.074625
10.99193 9.55901 2.33351 0.002467 -0.006129 -0.034626
4.06426 2.35857 2.33224 -0.004343 -0.017634 -0.062633
8.22237 9.56054 2.32640 0.002366 -0.015417 -0.023282
12.38188 2.35775 2.33442 -0.021720 -0.024121 -0.047693
8.21759 4.76100 2.33782 0.020533 -0.006542 -0.029751
6.83203 7.15629 2.33905 0.010137 0.005978 -0.023172
5.44832 4.75891 2.33819 0.014778 -0.007143 -0.071895
15.15302 7.15457 2.33773 0.000906 0.016659 -0.036322
9.60795 2.35761 2.33097 0.006557 -0.013687 -0.024043
13.76392 9.55811 2.33379 -0.001118 0.004862 -0.023748
6.83204 2.35952 2.33585 0.024894 -0.014984 -0.036692
16.53690 9.54964 2.34279 0.001761 -0.009360 -0.000144
5.45424 3.15271 4.59209 0.014316 -0.027420 -0.067402
4.05889 5.55025 4.58052 -0.006082 -0.012330 -0.049838
2.67367 3.15064 4.58422 -0.059324 -0.030084 -0.087934
12.37315 5.54889 4.58128 -0.020942 -0.010746 -0.036601
6.83919 0.75565 4.58900 -0.000994 -0.007188 -0.010216
10.99118 7.95116 4.58689 0.004735 -0.002271 -0.011135
4.06231 0.75135 4.58499 -0.002865 0.000361 -0.010166
13.76381 7.95783 4.58504 -0.003010 0.010077 -0.014366
9.60440 5.54686 4.59392 -0.007276 0.013822 -0.012275
8.22749 3.15205 4.59125 0.018642 -0.010490 -0.015444
6.83520 5.55245 4.59837 0.009502 -0.024936 -0.041312
10.98782 3.15269 4.59371 -0.005830 -0.021451 -0.017413
8.22121 7.95437 4.58705 0.000107 -0.014211 0.001132
1.28745 0.75190 4.58456 -0.006827 -0.026978 0.004549
5.45058 7.93638 4.61773 -0.006770 -0.002002 0.012134
9.60665 0.75362 4.58917 0.017657 -0.022184 0.000261
6.85096 3.92322 6.88492 -0.006742 -0.037405 -0.010680
5.45045 1.53674 6.88109 -0.000761 -0.026607 0.045177
4.03970 3.91011 6.84035 -0.042141 -0.038529 -0.074292
8.22040 1.54453 6.90055 0.006867 -0.026590 0.004367
5.44142 6.32946 6.88455 0.020758 -0.026274 -0.020110
15.14129 8.75580 6.88506 -0.010032 -0.012565 0.067340
13.73644 6.35345 6.85094 -0.013431 -0.010639 -0.013174
12.37288 8.75028 6.88064 -0.011456 0.003572 0.039064
2.67228 1.53580 6.88033 -0.027711 -0.036170 0.031799
12.36616 3.94225 6.88279 -0.018736 -0.004737 0.037926
10.98886 1.54459 6.88297 -0.007459 -0.010754 0.055607
9.60523 3.93822 6.91693 0.009884 0.003104 0.031439
9.60466 8.74110 6.88051 0.000117 -0.002778 0.033727
8.22874 6.34129 6.89259 0.006755 0.029302 -0.107496
6.84183 8.75062 6.88329 -0.003651 -0.000517 0.061220
10.98677 6.34213 6.88292 -0.016021 0.006588 0.041119
8.56172 3.26873 9.49147 -0.040470 -0.213810 -0.427629
8.13795 5.38388 8.93544 -0.158727 0.234519 0.537372
5.51401 4.84019 9.49989 -0.074557 0.016942 0.299946
4.94318 6.28622 9.47437 -0.109978 0.273505 0.412879
8.03383 5.72070 9.90591 -0.007959 -0.417486 -0.526420
4.85521 5.42377 9.03839 0.109750 0.157715 0.015109
8.53535 3.29592 10.47533 -0.122748 0.099046 -0.121400
6.28237 4.32016 11.11634 0.237358 -0.063689 -0.938901
7.73067 4.59424 11.04552 0.306065 0.329223 1.236474
-----------------------------------------------------------------------------------
total drift: -0.000280 0.000108 -0.004509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0829171787 eV
energy without entropy= -455.0823631894 energy(sigma->0) = -455.08273252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.214 7.203 7.791
6 0.375 0.213 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.791
9 0.375 0.214 7.202 7.790
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.198 7.836
26 0.365 0.273 7.198 7.835
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.837
29 0.365 0.272 7.195 7.833
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.198 7.839
34 0.367 0.275 7.201 7.843
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.838
45 0.365 0.273 7.201 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.276 7.188 7.831
48 0.366 0.273 7.199 7.837
49 0.376 0.217 7.219 7.812
50 0.376 0.216 7.203 7.795
51 0.370 0.213 7.218 7.801
52 0.377 0.218 7.201 7.795
53 0.357 0.226 7.195 7.778
54 0.375 0.213 7.208 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.793
62 0.378 0.221 7.216 7.814
63 0.374 0.213 7.206 7.794
64 0.376 0.216 7.201 7.794
65 1.150 0.634 0.345 2.129
66 1.099 0.618 0.306 2.022
67 1.136 0.655 0.341 2.133
68 1.179 0.637 0.358 2.173
69 0.151 0.631 0.000 0.782
70 0.148 0.640 0.000 0.787
71 0.150 0.634 0.000 0.784
72 0.154 0.626 0.000 0.779
73 0.520 0.670 0.101 1.291
--------------------------------------------------
tot 29.37 21.37 462.31 513.05
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): 6137.192
User time (sec): 4924.620
System time (sec): 1212.572
Elapsed time (sec): 6141.779
Maximum memory used (kb): 222888.
Average memory used (kb): N/A
Minor page faults: 184295
Major page faults: 0
Voluntary context switches: 4040