iterations/neb0_image04_iter20_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 22:19:07
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 1 2.77 4 2.77 3 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 0.912 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.80 20 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 2.81
7 0.660 0.412 0.001- 5 2.77 1 2.77 6 2.77 3 2.77 14 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.162 0.001- 6 2.77 5 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.80 21 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 4 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 11 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
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 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 25 2.77 26 2.77 41 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.77 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78
29 2.78 14 2.80 3 2.80 7 2.81
26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 43 2.77 47 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.75 28 2.77 43 2.77 33 2.77 20 2.77 26 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- 40 2.76 34 2.76 27 2.77 26 2.77 20 2.77 32 2.77 17 2.77 47 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.77 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- 37 2.76 40 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 37 2.77 51 2.77 34 2.77 42 2.77
35 2.78 39 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 36 2.77 43 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 51 2.76 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 39 2.77 46 2.77
44 2.78 33 2.78 58 2.80 57 2.80
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 55 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.827 0.829 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 43 2.77 19 2.77 38 2.78
45 2.78 64 2.79 62 2.80 60 2.83
42 0.578 0.328 0.158- 29 2.76 41 2.76 44 2.76 31 2.76 25 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.77 25 2.77 33 2.77 26 2.77 41 2.77 45 2.77 34 2.77
42 2.77 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 29 2.76 41 2.77 24 2.77 48 2.77 36 2.77 18 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77
41 2.78 61 2.79 63 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 26 2.77 40 2.77 28 2.77 46 2.78 32 2.78
63 2.78 53 2.79 48 2.79 54 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.79 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.408 0.236- 57 2.75 35 2.76 58 2.76 50 2.76 33 2.77 53 2.80 34 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.161 0.660 0.237- 68 2.60 47 2.79 54 2.79 62 2.79 55 2.79 63 2.79 49 2.79 43 2.79
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.79 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 53 2.79 34 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.80
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.23 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.80 45 2.82
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 53 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.599 0.342 0.328- 71 0.89 66 2.25
66 0.452 0.565 0.307- 69 0.99 62 2.23 65 2.25
67 0.246 0.506 0.326- 70 0.98 68 1.53
68 0.122 0.654 0.325- 70 0.97 67 1.53 53 2.60
69 0.431 0.586 0.341- 66 0.99
70 0.155 0.563 0.312- 68 0.97 67 0.98
71 0.608 0.344 0.359- 65 0.89
72 0.331 0.458 0.382-
73 0.459 0.475 0.381-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660161360 0.662412510 0.001275920
0.410227140 0.912448430 0.001205950
0.410308770 0.662399140 0.001376530
0.160215460 0.912471310 0.001355620
0.910215520 0.412317610 0.001332710
0.910246260 0.162399390 0.001274640
0.660305260 0.412395970 0.001271260
0.160111810 0.162428590 0.001188300
0.910219770 0.912458150 0.001429430
0.910134500 0.662433280 0.001330940
0.660124800 0.912421630 0.001330630
0.160256430 0.662367990 0.001320070
0.660279130 0.162366380 0.001277250
0.410302390 0.412371400 0.001417920
0.410251620 0.162359010 0.001354790
0.160239840 0.412324630 0.001350050
0.743625560 0.745532300 0.080292210
0.743635750 0.495532630 0.080318630
0.493436770 0.745789730 0.080348420
0.993875790 0.495604200 0.080322370
0.493560860 0.995551410 0.080347390
0.243661040 0.245683670 0.080347710
0.243685790 0.995688050 0.080152690
0.993921690 0.245621360 0.080380700
0.493179330 0.495831230 0.080468030
0.243496050 0.745304970 0.080497290
0.243464040 0.495661130 0.080546660
0.994064490 0.745101640 0.080478430
0.743685060 0.245568570 0.080272990
0.743646770 0.995451920 0.080346840
0.493234760 0.245734720 0.080416390
0.994080200 0.994775730 0.080567700
0.327490620 0.328459530 0.158114950
0.077119580 0.578073910 0.157776980
0.077232580 0.328288120 0.157874700
0.827095450 0.577924160 0.157682150
0.577440140 0.078635120 0.157872030
0.577221540 0.828094360 0.157826600
0.327198080 0.078214420 0.157763320
0.827028530 0.828646490 0.157761920
0.577429040 0.577652540 0.158005910
0.577672290 0.328314610 0.157919850
0.327134630 0.578345270 0.158257460
0.826907380 0.328306730 0.158010270
0.327157650 0.828456150 0.157800760
0.076883400 0.078362710 0.157725930
0.078115060 0.826793590 0.158696620
0.827082940 0.078558020 0.157861340
0.413535260 0.408820460 0.237106940
0.411476450 0.159907560 0.236791280
0.160705700 0.407788660 0.235930380
0.660944560 0.160857490 0.237546730
0.160753940 0.659848830 0.237157650
0.909645150 0.911946090 0.236870730
0.908174430 0.661677780 0.235981900
0.660348350 0.911144050 0.236825110
0.160999790 0.160012940 0.236793380
0.910163210 0.410543930 0.236860110
0.910816990 0.160777850 0.236892150
0.661152110 0.410097930 0.238101640
0.411072560 0.910381270 0.236841380
0.412052300 0.660554900 0.237331550
0.161306640 0.911414120 0.236866040
0.660725380 0.660567160 0.236911180
0.599118350 0.342441540 0.328266720
0.452387370 0.564704990 0.307360310
0.246491880 0.505570600 0.326104890
0.121659840 0.654240070 0.325340370
0.431435210 0.585975020 0.340522130
0.154821760 0.562996620 0.311668290
0.607848210 0.343713340 0.358731010
0.330990080 0.457680980 0.381716600
0.459475780 0.474720800 0.381115640
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)
0.66016136 0.66241251 0.00127592
0.41022714 0.91244843 0.00120595
0.41030877 0.66239914 0.00137653
0.16021546 0.91247131 0.00135562
0.91021552 0.41231761 0.00133271
0.91024626 0.16239939 0.00127464
0.66030526 0.41239597 0.00127126
0.16011181 0.16242859 0.00118830
0.91021977 0.91245815 0.00142943
0.91013450 0.66243328 0.00133094
0.66012480 0.91242163 0.00133063
0.16025643 0.66236799 0.00132007
0.66027913 0.16236638 0.00127725
0.41030239 0.41237140 0.00141792
0.41025162 0.16235901 0.00135479
0.16023984 0.41232463 0.00135005
0.74362556 0.74553230 0.08029221
0.74363575 0.49553263 0.08031863
0.49343677 0.74578973 0.08034842
0.99387579 0.49560420 0.08032237
0.49356086 0.99555141 0.08034739
0.24366104 0.24568367 0.08034771
0.24368579 0.99568805 0.08015269
0.99392169 0.24562136 0.08038070
0.49317933 0.49583123 0.08046803
0.24349605 0.74530497 0.08049729
0.24346404 0.49566113 0.08054666
0.99406449 0.74510164 0.08047843
0.74368506 0.24556857 0.08027299
0.74364677 0.99545192 0.08034684
0.49323476 0.24573472 0.08041639
0.99408020 0.99477573 0.08056770
0.32749062 0.32845953 0.15811495
0.07711958 0.57807391 0.15777698
0.07723258 0.32828812 0.15787470
0.82709545 0.57792416 0.15768215
0.57744014 0.07863512 0.15787203
0.57722154 0.82809436 0.15782660
0.32719808 0.07821442 0.15776332
0.82702853 0.82864649 0.15776192
0.57742904 0.57765254 0.15800591
0.57767229 0.32831461 0.15791985
0.32713463 0.57834527 0.15825746
0.82690738 0.32830673 0.15801027
0.32715765 0.82845615 0.15780076
0.07688340 0.07836271 0.15772593
0.07811506 0.82679359 0.15869662
0.82708294 0.07855802 0.15786134
0.41353526 0.40882046 0.23710694
0.41147645 0.15990756 0.23679128
0.16070570 0.40778866 0.23593038
0.66094456 0.16085749 0.23754673
0.16075394 0.65984883 0.23715765
0.90964515 0.91194609 0.23687073
0.90817443 0.66167778 0.23598190
0.66034835 0.91114405 0.23682511
0.16099979 0.16001294 0.23679338
0.91016321 0.41054393 0.23686011
0.91081699 0.16077785 0.23689215
0.66115211 0.41009793 0.23810164
0.41107256 0.91038127 0.23684138
0.41205230 0.66055490 0.23733155
0.16130664 0.91141412 0.23686604
0.66072538 0.66056716 0.23691118
0.59911835 0.34244154 0.32826672
0.45238737 0.56470499 0.30736031
0.24649188 0.50557060 0.32610489
0.12165984 0.65424007 0.32534037
0.43143521 0.58597502 0.34052213
0.15482176 0.56299662 0.31166829
0.60784821 0.34371334 0.35873101
0.33099008 0.45768098 0.38171660
0.45947578 0.47472080 0.38111564
position of ions in cartesian coordinates (Angst):
10.99119207 6.36017769 0.03706855
9.60625804 8.76090662 0.03503576
8.22102759 6.36004931 0.03999152
6.83453070 8.76112631 0.03938403
12.37712891 3.95888245 0.03871844
10.99206083 1.55928362 0.03703137
9.60683355 3.95963483 0.03693317
2.67555802 1.55956399 0.03452298
15.14967958 8.76099995 0.04152839
13.76273410 6.36037711 0.03866702
12.37669952 8.76064930 0.03865801
5.44854994 6.35975023 0.03835122
8.22051758 1.55896667 0.03710719
6.83494085 3.95939892 0.04119400
5.44844705 1.55889591 0.03935992
4.06226341 3.95894986 0.03922221
12.37732151 7.15825536 2.33268241
10.99157408 4.75787448 2.33344997
9.60493079 7.16072708 2.33431545
13.76635681 4.75856166 2.33355863
10.99084768 9.55882289 2.33428552
4.06338015 2.35894065 2.33429482
8.22126554 9.56013485 2.32862902
12.38109859 2.35834238 2.33525326
8.21644439 4.76074150 2.33779040
6.83117609 7.15607264 2.33864048
5.44693332 4.75910828 2.34007480
15.15152523 7.15412036 2.33809255
9.60645778 2.35783551 2.33212402
13.76297332 9.55786764 2.33426954
6.83066171 2.35943081 2.33629014
16.53575497 9.55137517 2.34068606
5.45165397 3.15371606 4.59362076
4.05954018 5.55039757 4.58380191
2.67611822 3.15207026 4.58664092
12.37361657 5.54895974 4.58104687
6.83793013 0.75501795 4.58656335
10.99009556 7.95097797 4.58524349
4.06118962 0.75097858 4.58340506
13.76274107 7.95627926 4.58336438
9.60408465 5.54635177 4.59045288
8.22458946 3.15232461 4.58795263
6.83293599 5.55300304 4.59776102
10.98778998 3.15224895 4.59057955
8.21966810 7.95445171 4.58449278
1.28679815 0.75240240 4.58231879
5.44934181 7.93848858 4.61051967
9.60526717 0.75427767 4.58625278
6.85109889 3.92530444 6.88852864
5.44843712 1.53535822 6.87935795
4.04228344 3.91539758 6.85434673
8.21953069 1.54447901 6.90130560
5.44010095 6.33556242 6.89000189
15.14047024 8.75608339 6.88166617
13.73681492 6.35312315 6.85584351
12.37209580 8.74838257 6.88034080
2.67201193 1.53637003 6.87941896
12.36671665 3.94185240 6.88135763
10.98939953 1.54371435 6.88228847
9.60348342 3.93757012 6.91742707
9.60417193 8.74105871 6.88081348
8.23013448 6.34234178 6.89505410
6.84076802 8.75097566 6.88152991
10.98721570 6.34245949 6.88284134
8.54067167 3.28796484 9.53694018
8.14598624 5.42203540 8.92955853
5.53543532 4.85425441 9.47413380
4.97557675 6.28170971 9.45192265
8.03160109 5.62626036 9.89298940
4.83743619 5.40563242 9.05471574
8.64450890 3.30017607 10.42200130
6.20678464 4.39444049 11.08978814
7.72575196 4.55804894 11.07232880
--------------------------------------------------------------------------------------------------------
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 4610 (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) : 0.4229803E+04 (-0.2539526E+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] -14313.848762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012000 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433789
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405808.41747741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28040919
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00381059
eigenvalues EBANDS = 2470.84796613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.80334898 eV
energy without entropy = 4229.79953839 energy(sigma->0) = 4229.80207878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4334792E+04 (-0.3935214E+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] -14313.848762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012000 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433789
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405808.41747741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28040919
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109764
eigenvalues EBANDS = -1863.93907176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.98859715 eV
energy without entropy = -104.98749950 energy(sigma->0) = -104.98823127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3210530E+03 (-0.3007044E+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] -14313.848762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012000 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433789
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405808.41747741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28040919
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00596232
eigenvalues EBANDS = -2184.99911129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.04157672 eV
energy without entropy = -426.04753904 energy(sigma->0) = -426.04356416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.8449162E+01 (-0.8339710E+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] -14313.848762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012000 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433789
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405808.41747741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28040919
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01083380
eigenvalues EBANDS = -2193.45314496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49073890 eV
energy without entropy = -434.50157270 energy(sigma->0) = -434.49435017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.2817937E+00 (-0.2810918E+00)
number of electron 674.0000009 magnetization 69.7878553
augmentation part 188.7390304 magnetization 54.6243522
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.848762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98675E+01 rms(broyden)= 0.98671E+01
rms(prec ) = 0.99361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433789
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405808.41747741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28040919
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01092719
eigenvalues EBANDS = -2193.73503203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77253258 eV
energy without entropy = -434.78345977 energy(sigma->0) = -434.77617497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5688004E+02 (-0.1151660E+02)
number of electron 674.0000010 magnetization 66.5150208
augmentation part 198.5456104 magnetization 48.1823756
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.134465 electrons x Angstroem
Tr[quadrupol] -14304.519705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -0.095711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67478E+01 rms(broyden)= 0.67476E+01
rms(prec ) = 0.69513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55609794
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405074.88666853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.56454232
PAW double counting = 52009.99242419 -50301.24095908
entropy T*S EENTRO = 0.00049985
eigenvalues EBANDS = -2788.45080940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.89249382 eV
energy without entropy = -377.89299367 energy(sigma->0) = -377.89266043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) :-0.1303487E+03 (-0.1676221E+02)
number of electron 674.0000009 magnetization 63.5565327
augmentation part 194.1779482 magnetization 52.5898339
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.691100 electrons x Angstroem
Tr[quadrupol] -14326.021341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083666 eV
added-field ion interaction -34.115672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91450E+01 rms(broyden)= 0.91448E+01
rms(prec ) = 0.10425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
1.3636 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.45300052
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405863.25432240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.72590128
PAW double counting = 56954.47871522 -55290.84246938
entropy T*S EENTRO = 0.01934987
eigenvalues EBANDS = -2037.39371108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.24115710 eV
energy without entropy = -508.26050697 energy(sigma->0) = -508.24760706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) : 0.8257062E+02 (-0.7163921E+01)
number of electron 674.0000010 magnetization 62.0647326
augmentation part 199.9255995 magnetization 49.3459700
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.711617 electrons x Angstroem
Tr[quadrupol] -14318.262217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085708 eV
added-field ion interaction 44.743261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57188E+01 rms(broyden)= 0.57185E+01
rms(prec ) = 0.72626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
1.6895 0.5349 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.30989114
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405327.17114056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.15623319
PAW double counting = 59935.08165771 -58304.93242599
entropy T*S EENTRO = -0.00970239
eigenvalues EBANDS = -2540.67743072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.67053874 eV
energy without entropy = -425.66083634 energy(sigma->0) = -425.66730460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.4954494E+02 (-0.4453335E+01)
number of electron 674.0000010 magnetization 59.5814128
augmentation part 199.1598738 magnetization 46.7505797
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.524067 electrons x Angstroem
Tr[quadrupol] -14307.768366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186385 eV
added-field ion interaction -43.388783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77727E+01 rms(broyden)= 0.77724E+01
rms(prec ) = 0.10848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8338
2.1767 0.7364 0.3006 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.07716985
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405133.97882243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91153529
PAW double counting = 60784.49312661 -59162.33143835
entropy T*S EENTRO = -0.01104185
eigenvalues EBANDS = -2686.94838860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.21548058 eV
energy without entropy = -475.20443873 energy(sigma->0) = -475.21179997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) : 0.8248062E+02 (-0.4536211E+01)
number of electron 674.0000010 magnetization 57.7814069
augmentation part 201.5900648 magnetization 39.4637216
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.157844 electrons x Angstroem
Tr[quadrupol] -14316.708046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039220 eV
added-field ion interaction 16.448780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42910E+01 rms(broyden)= 0.42906E+01
rms(prec ) = 0.48658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.3120 0.7322 0.3646 0.2543 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06189718
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405309.97214234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88372525
PAW double counting = 61972.55873289 -60361.51204081
entropy T*S EENTRO = -0.00076777
eigenvalues EBANDS = -2480.32664205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73485878 eV
energy without entropy = -392.73409100 energy(sigma->0) = -392.73460285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9642
total energy-change (2. order) : 0.1847561E+02 (-0.7863705E+00)
number of electron 674.0000010 magnetization 56.7702884
augmentation part 201.5092987 magnetization 40.9509387
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.336899 electrons x Angstroem
Tr[quadrupol] -14316.798312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003321 eV
added-field ion interaction 3.780932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22357E+01 rms(broyden)= 0.22357E+01
rms(prec ) = 0.24460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
1.9783 0.8114 0.8114 0.3065 0.3065 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42994935
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405346.76995419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28383999
PAW double counting = 62461.83872530 -60853.51974089
entropy T*S EENTRO = 0.00075496
eigenvalues EBANDS = -2409.09520313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25924973 eV
energy without entropy = -374.26000469 energy(sigma->0) = -374.25950138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.1448526E+01 (-0.5796492E+00)
number of electron 674.0000010 magnetization 55.9342741
augmentation part 201.0835216 magnetization 40.5307789
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.141857 electrons x Angstroem
Tr[quadrupol] -14315.553547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -0.524221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18223E+01 rms(broyden)= 0.18222E+01
rms(prec ) = 0.20077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.9101 0.8583 0.8583 0.4302 0.2740 0.2740 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12752802
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405336.53811668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43645909
PAW double counting = 61708.52137551 -60089.86120466
entropy T*S EENTRO = -0.00783410
eigenvalues EBANDS = -2425.95836200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.70777593 eV
energy without entropy = -375.69994184 energy(sigma->0) = -375.70516457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) :-0.6909419E+00 (-0.1899203E+00)
number of electron 674.0000010 magnetization 54.2250206
augmentation part 200.9105392 magnetization 38.1475268
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.037150 electrons x Angstroem
Tr[quadrupol] -14315.533057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.195242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11899E+01
rms(prec ) = 0.12291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.9691 0.9418 0.9418 0.6765 0.2970 0.2970 0.1071 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84753955
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405344.52592072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.58600059
PAW double counting = 61644.15641701 -60024.08561444
entropy T*S EENTRO = -0.00516930
eigenvalues EBANDS = -2418.94434939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.39871781 eV
energy without entropy = -376.39354851 energy(sigma->0) = -376.39699471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.3785264E+01 (-0.9662717E-01)
number of electron 674.0000010 magnetization 51.8468467
augmentation part 200.8246020 magnetization 35.5609978
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.080798 electrons x Angstroem
Tr[quadrupol] -14316.111317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -0.906778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10907E+01 rms(broyden)= 0.10907E+01
rms(prec ) = 0.11800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
2.0007 1.0844 1.0844 0.6603 0.1071 0.3749 0.2964 0.2964 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74536839
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405372.04819277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.71640118
PAW double counting = 61771.96451137 -60152.44976607
entropy T*S EENTRO = -0.00957165
eigenvalues EBANDS = -2390.67511086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.18398153 eV
energy without entropy = -380.17440988 energy(sigma->0) = -380.18079098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.4797149E+01 (-0.1355671E+00)
number of electron 674.0000010 magnetization 48.6480232
augmentation part 200.6208033 magnetization 32.6255427
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.088044 electrons x Angstroem
Tr[quadrupol] -14317.027114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -0.988096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10568E+01 rms(broyden)= 0.10567E+01
rms(prec ) = 0.11646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.0057 1.3400 1.3400 0.6928 0.6928 0.1071 0.2853 0.2853 0.3296 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66401479
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405411.26376559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12981478
PAW double counting = 61808.93633395 -60188.62661961
entropy T*S EENTRO = 0.00306457
eigenvalues EBANDS = -2354.39635237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98113060 eV
energy without entropy = -384.98419517 energy(sigma->0) = -384.98215212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.5813642E+01 (-0.2459773E+00)
number of electron 674.0000010 magnetization 46.4569240
augmentation part 200.2542314 magnetization 31.4079587
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.041253 electrons x Angstroem
Tr[quadrupol] -14318.146997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.462972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84113E+00 rms(broyden)= 0.84110E+00
rms(prec ) = 0.87741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.0301 1.4095 1.4095 0.9613 0.5660 0.5660 0.1071 0.2954 0.2954 0.2393
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11525975
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405454.89971287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.84007166
PAW double counting = 61687.49771953 -60064.63882293
entropy T*S EENTRO = -0.00116021
eigenvalues EBANDS = -2317.28050652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79477270 eV
energy without entropy = -390.79361249 energy(sigma->0) = -390.79438596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.3301708E+01 (-0.6245610E-01)
number of electron 674.0000010 magnetization 45.1596894
augmentation part 200.1485670 magnetization 30.5398601
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.086176 electrons x Angstroem
Tr[quadrupol] -14318.702379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 0.452896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70854E+00 rms(broyden)= 0.70852E+00
rms(prec ) = 0.76456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.0695 1.3820 1.3820 1.0390 0.5634 0.5634 0.4224 0.1071 0.2939 0.2939
0.2411 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10501658
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405473.54904543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.52426748
PAW double counting = 61630.03592914 -60006.38441636
entropy T*S EENTRO = -0.00375668
eigenvalues EBANDS = -2300.39685433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09648070 eV
energy without entropy = -394.09272403 energy(sigma->0) = -394.09522848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.1103664E+01 (-0.2416808E-01)
number of electron 674.0000010 magnetization 42.1863118
augmentation part 200.1227313 magnetization 27.9309215
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.052650 electrons x Angstroem
Tr[quadrupol] -14318.916585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.119612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61937E+00 rms(broyden)= 0.61936E+00
rms(prec ) = 0.64613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
2.1126 2.1126 0.8753 0.8753 0.9169 0.9169 0.5853 0.1071 0.2940 0.2940
0.2674 0.2301 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77186866
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405478.68510743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80641772
PAW double counting = 61623.54041858 -59999.95370671
entropy T*S EENTRO = -0.00548891
eigenvalues EBANDS = -2295.24692597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.20014517 eV
energy without entropy = -395.19465626 energy(sigma->0) = -395.19831554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11751
total energy-change (2. order) :-0.3230582E+01 (-0.8584484E-01)
number of electron 674.0000010 magnetization 38.4803596
augmentation part 200.1218034 magnetization 25.2264807
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.008661 electrons x Angstroem
Tr[quadrupol] -14319.241317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.057848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60028E+00 rms(broyden)= 0.60027E+00
rms(prec ) = 0.62636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
2.3605 2.3605 0.9876 0.9876 0.8559 0.8559 0.6217 0.1071 0.3276 0.2938
0.2938 0.2668 0.2025 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71018332
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405481.74181980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.66055789
PAW double counting = 61569.28245147 -59945.50115611
entropy T*S EENTRO = -0.01264801
eigenvalues EBANDS = -2293.40067451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.43072687 eV
energy without entropy = -398.41807886 energy(sigma->0) = -398.42651087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12359
total energy-change (2. order) :-0.3482628E+01 (-0.1241414E+00)
number of electron 674.0000010 magnetization 35.2894115
augmentation part 200.1300053 magnetization 23.6050305
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.063920 electrons x Angstroem
Tr[quadrupol] -14319.379072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -1.670928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54682E+00 rms(broyden)= 0.54681E+00
rms(prec ) = 0.57302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.4759 2.2938 1.0325 1.0325 0.9259 0.9259 0.5491 0.1071 0.4039 0.2961
0.2961 0.3329 0.2399 0.2099 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98128974
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405481.42671412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.35679383
PAW double counting = 61483.87851355 -59859.54992600
entropy T*S EENTRO = -0.02306725
eigenvalues EBANDS = -2293.70262371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91335507 eV
energy without entropy = -401.89028781 energy(sigma->0) = -401.90566598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.2895317E+01 (-0.7668006E-01)
number of electron 674.0000010 magnetization 29.8216344
augmentation part 200.1131252 magnetization 19.4980386
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054508 electrons x Angstroem
Tr[quadrupol] -14319.589316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -2.075403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51197E+00 rms(broyden)= 0.51197E+00
rms(prec ) = 0.52208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
3.1989 2.0141 1.3659 1.3659 1.0084 1.0084 0.6002 0.5222 0.5222 0.1071
0.2943 0.2943 0.3075 0.2498 0.2018 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57684794
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405476.87611274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.07043741
PAW double counting = 61455.75627973 -59831.45766392
entropy T*S EENTRO = -0.01463921
eigenvalues EBANDS = -2298.43620035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80867225 eV
energy without entropy = -404.79403305 energy(sigma->0) = -404.80379252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13059
total energy-change (2. order) :-0.3413461E+01 (-0.1522149E+00)
number of electron 674.0000010 magnetization 24.6280473
augmentation part 200.0481447 magnetization 16.2594946
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021827 electrons x Angstroem
Tr[quadrupol] -14319.973124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.765963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52850E+00 rms(broyden)= 0.52849E+00
rms(prec ) = 0.57352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
5.3513 1.9129 1.6043 1.6043 0.9606 0.9606 0.7069 0.5982 0.5982 0.1071
0.2955 0.2955 0.3182 0.2667 0.2362 0.2014 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88636099
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405469.44686824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26961682
PAW double counting = 61446.79246834 -59823.13022931
entropy T*S EENTRO = -0.01531874
eigenvalues EBANDS = -2307.15054182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.22213308 eV
energy without entropy = -408.20681434 energy(sigma->0) = -408.21702683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12814
total energy-change (2. order) :-0.2388358E+01 (-0.1189326E+00)
number of electron 674.0000010 magnetization 23.1302498
augmentation part 200.0056067 magnetization 17.3902367
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030773 electrons x Angstroem
Tr[quadrupol] -14320.103233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.079889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58592E+00 rms(broyden)= 0.58590E+00
rms(prec ) = 0.61238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
5.6387 1.9208 1.6518 1.6518 0.9662 0.9662 0.7017 0.6158 0.6158 0.1071
0.2958 0.2958 0.3101 0.2855 0.2382 0.2012 0.2101 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57242120
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405457.99208171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17697430
PAW double counting = 61438.34349024 -59815.58945864
entropy T*S EENTRO = -0.02856546
eigenvalues EBANDS = -2317.66565029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61049147 eV
energy without entropy = -410.58192600 energy(sigma->0) = -410.60096964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.1542550E+01 (-0.1256486E-01)
number of electron 674.0000010 magnetization 23.1693713
augmentation part 200.0010224 magnetization 18.2300421
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041416 electrons x Angstroem
Tr[quadrupol] -14319.944922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.453369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56035E+00 rms(broyden)= 0.56034E+00
rms(prec ) = 0.57462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
5.5977 1.9180 1.6195 1.6195 0.9576 0.9576 0.7163 0.6087 0.6087 0.2293
0.1071 0.2947 0.2947 0.3122 0.3012 0.2424 0.2012 0.2111 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19891816
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405450.10015843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63909113
PAW double counting = 61426.17388466 -59803.65527884
entropy T*S EENTRO = -0.02657335
eigenvalues EBANDS = -2324.95530386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15304164 eV
energy without entropy = -412.12646829 energy(sigma->0) = -412.14418386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.1855022E+00 (-0.1520650E-02)
number of electron 674.0000010 magnetization 23.2581042
augmentation part 200.0045248 magnetization 18.2961015
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041099 electrons x Angstroem
Tr[quadrupol] -14319.936368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.442231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55980E+00 rms(broyden)= 0.55980E+00
rms(prec ) = 0.57420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
5.6084 1.9050 1.6225 1.6225 0.9586 0.9586 0.7149 0.6090 0.6090 0.1071
0.2948 0.2948 0.3117 0.3016 0.2425 0.2112 0.2012 0.1707 0.1819 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21005756
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405450.36217862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45105544
PAW double counting = 61426.68957435 -59804.17318069
entropy T*S EENTRO = -0.02675292
eigenvalues EBANDS = -2324.69949780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33854380 eV
energy without entropy = -412.31179088 energy(sigma->0) = -412.32962616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) : 0.4260720E-01 (-0.3388550E-03)
number of electron 674.0000010 magnetization 23.3564644
augmentation part 200.0023705 magnetization 18.3550642
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.039954 electrons x Angstroem
Tr[quadrupol] -14319.931128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.402059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55729E+00 rms(broyden)= 0.55729E+00
rms(prec ) = 0.57128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
5.6060 1.9090 1.6222 1.6222 0.9584 0.9584 0.7143 0.6090 0.6090 0.3060
0.1071 0.2948 0.2948 0.3119 0.3005 0.2425 0.2112 0.2012 0.1747 0.1232
0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25023243
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405450.45550207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49108530
PAW double counting = 61422.04739194 -59799.47987503
entropy T*S EENTRO = -0.02713895
eigenvalues EBANDS = -2324.69450909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29593660 eV
energy without entropy = -412.26879765 energy(sigma->0) = -412.28689028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) :-0.5276647E-02 (-0.1247646E-03)
number of electron 674.0000010 magnetization 24.0078743
augmentation part 199.9996948 magnetization 18.9658828
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.038257 electrons x Angstroem
Tr[quadrupol] -14319.927056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.342522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55747E+00 rms(broyden)= 0.55747E+00
rms(prec ) = 0.57137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
5.5393 1.9124 1.6229 1.6229 1.0698 0.9591 0.9591 0.7096 0.6101 0.6101
0.4002 0.4002 0.1071 0.2939 0.2939 0.3155 0.3155 0.2433 0.2012 0.2112
0.2086 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30977324
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405450.29589193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48361429
PAW double counting = 61417.22833693 -59794.62889947
entropy T*S EENTRO = -0.02748372
eigenvalues EBANDS = -2324.94304149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30121325 eV
energy without entropy = -412.27372953 energy(sigma->0) = -412.29205201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12799
total energy-change (2. order) : 0.7355525E-01 (-0.7704333E-03)
number of electron 674.0000010 magnetization 25.5002335
augmentation part 199.9892768 magnetization 20.1510832
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.034427 electrons x Angstroem
Tr[quadrupol] -14319.928945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.208111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55793E+00 rms(broyden)= 0.55793E+00
rms(prec ) = 0.57217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
5.4435 2.0782 1.8523 1.6268 1.6268 0.9651 0.9651 0.7087 0.5508 0.5508
0.6097 0.6097 0.1071 0.3230 0.3230 0.2916 0.2916 0.2490 0.2490 0.2397
0.2098 0.2019 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44419208
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405451.08407415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56032319
PAW double counting = 61409.68046664 -59787.02855167
entropy T*S EENTRO = -0.02911777
eigenvalues EBANDS = -2324.34327519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22765799 eV
energy without entropy = -412.19854022 energy(sigma->0) = -412.21795207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14939
total energy-change (2. order) : 0.3150770E+00 (-0.2408498E-02)
number of electron 674.0000010 magnetization 29.8573129
augmentation part 199.9805803 magnetization 23.7167245
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.032026 electrons x Angstroem
Tr[quadrupol] -14319.949389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.219417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55404E+00 rms(broyden)= 0.55404E+00
rms(prec ) = 0.56954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
5.4539 4.1584 1.6894 1.6258 1.6258 0.9747 0.9747 0.7136 0.7136 0.7295
0.5985 0.5985 0.3982 0.3982 0.1071 0.2952 0.2952 0.3050 0.2560 0.2335
0.2012 0.2101 0.2101 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43289114
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405453.37946078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92235056
PAW double counting = 61406.74169965 -59784.04736629
entropy T*S EENTRO = -0.03013307
eigenvalues EBANDS = -2322.12494113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91258103 eV
energy without entropy = -411.88244796 energy(sigma->0) = -411.90253667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17158
total energy-change (2. order) : 0.1420628E+01 (-0.1176183E-01)
number of electron 674.0000010 magnetization 35.2613765
augmentation part 199.9869408 magnetization 26.7861710
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.019348 electrons x Angstroem
Tr[quadrupol] -14319.984680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.794413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52693E+00 rms(broyden)= 0.52692E+00
rms(prec ) = 0.53904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
7.2149 5.5854 1.6497 1.6497 1.6480 0.9639 0.9639 0.8420 0.8420 0.7619
0.5730 0.5730 0.5070 0.5070 0.1071 0.2946 0.2946 0.3120 0.3011 0.2482
0.2012 0.2203 0.2165 0.2165 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85791404
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405457.68447867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63660408
PAW double counting = 61407.81545648 -59785.01088425
entropy T*S EENTRO = -0.01377575
eigenvalues EBANDS = -2318.66516740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49195258 eV
energy without entropy = -410.47817683 energy(sigma->0) = -410.48736067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17467
total energy-change (2. order) : 0.1261942E+01 (-0.1621833E-01)
number of electron 674.0000010 magnetization 30.9170797
augmentation part 199.9937192 magnetization 20.8092284
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013742 electrons x Angstroem
Tr[quadrupol] -14319.854084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.564225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70783E+00 rms(broyden)= 0.70782E+00
rms(prec ) = 0.71834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
6.0514 4.8048 1.8208 1.5364 1.5364 0.9500 0.9500 0.7935 0.7935 0.8116
0.4807 0.5876 0.5876 0.5096 0.5096 0.1071 0.2945 0.2945 0.3163 0.3011
0.2493 0.2243 0.2012 0.2145 0.2145 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21655727
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405453.01626283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43163050
PAW double counting = 61405.31395577 -59782.47447390
entropy T*S EENTRO = -0.00259328
eigenvalues EBANDS = -2325.27120344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23001101 eV
energy without entropy = -409.22741773 energy(sigma->0) = -409.22914659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16119
total energy-change (2. order) :-0.1952054E+01 (-0.6002144E-02)
number of electron 674.0000010 magnetization 19.2193428
augmentation part 200.0099794 magnetization 10.1447070
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.003195 electrons x Angstroem
Tr[quadrupol] -14319.839369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.131179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55659E+00 rms(broyden)= 0.55659E+00
rms(prec ) = 0.56896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
8.0340 2.3998 2.3998 2.0155 1.5158 1.5158 0.9324 0.9324 0.7703 0.7703
0.8504 0.6130 0.6130 0.5468 0.5468 0.1071 0.3567 0.2943 0.2943 0.3180
0.2808 0.2504 0.2248 0.2012 0.2140 0.2140 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52115809
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405451.10283621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20773466
PAW double counting = 61385.12683053 -59762.12966443
entropy T*S EENTRO = -0.00870099
eigenvalues EBANDS = -2326.36896585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18206531 eV
energy without entropy = -411.17336433 energy(sigma->0) = -411.17916498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) :-0.1605536E+01 (-0.5749310E-01)
number of electron 674.0000010 magnetization 11.2585720
augmentation part 200.0540154 magnetization 7.1174905
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019128 electrons x Angstroem
Tr[quadrupol] -14319.283925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.728317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60917E+00 rms(broyden)= 0.60914E+00
rms(prec ) = 0.63173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
12.0090 2.7406 2.7406 2.0927 1.5684 1.5684 1.0225 1.0225 0.7771 0.7771
0.6937 0.6937 0.6192 0.6192 0.5524 0.4069 0.1071 0.2945 0.2945 0.3241
0.2952 0.2510 0.2340 0.2012 0.2148 0.2148 0.2131 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92400964
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405421.27263220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33169701
PAW double counting = 61302.75541591 -59679.58549148
entropy T*S EENTRO = -0.02205221
eigenvalues EBANDS = -2355.49092671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78760116 eV
energy without entropy = -412.76554895 energy(sigma->0) = -412.78025042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17780
total energy-change (2. order) :-0.1382996E+00 (-0.3071950E-01)
number of electron 674.0000010 magnetization 4.5901724
augmentation part 200.0891654 magnetization 2.8747302
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008603 electrons x Angstroem
Tr[quadrupol] -14318.475096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.250570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49737E+00 rms(broyden)= 0.49735E+00
rms(prec ) = 0.51560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
16.1031 2.6448 2.6448 2.1419 1.6047 1.6047 1.0821 1.0821 0.7773 0.7773
0.6665 0.6665 0.6244 0.6244 0.5507 0.4084 0.1071 0.3394 0.2947 0.2947
0.3070 0.2700 0.2477 0.2012 0.2211 0.2153 0.2153 0.1706 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40176597
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405386.71987273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01711213
PAW double counting = 61248.59062660 -59625.80017506
entropy T*S EENTRO = 0.01188692
eigenvalues EBANDS = -2389.99962348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92590076 eV
energy without entropy = -412.93778768 energy(sigma->0) = -412.92986307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17262
total energy-change (2. order) :-0.8763018E+00 (-0.1751712E-01)
number of electron 674.0000010 magnetization 4.4440474
augmentation part 200.1393745 magnetization 3.6751377
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.002498 electrons x Angstroem
Tr[quadrupol] -14317.744622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.050399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29518E+00 rms(broyden)= 0.29517E+00
rms(prec ) = 0.30054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
16.2410 2.6403 2.6403 2.1404 1.5966 1.5966 1.1051 1.1051 0.6651 0.6651
0.7286 0.7286 0.6424 0.6424 0.5350 0.4204 0.1071 0.3369 0.2948 0.2948
0.3044 0.2590 0.2433 0.2012 0.2153 0.2159 0.2159 0.1714 0.1682 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70273696
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405354.29170834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89106955
PAW double counting = 61217.48524244 -59595.20620901
entropy T*S EENTRO = 0.00690524
eigenvalues EBANDS = -2421.96261828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80220256 eV
energy without entropy = -413.80910780 energy(sigma->0) = -413.80450431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.4678355E+00 (-0.5345333E-03)
number of electron 674.0000010 magnetization 5.6201765
augmentation part 200.1476121 magnetization 4.9149125
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.002122 electrons x Angstroem
Tr[quadrupol] -14317.576323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.049130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26653E+00 rms(broyden)= 0.26653E+00
rms(prec ) = 0.27153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
16.4584 2.7553 2.7553 2.0328 1.6625 1.6625 1.1979 1.1979 0.7518 0.7518
0.6498 0.6498 0.7078 0.7078 0.6079 0.6079 0.5225 0.4159 0.1071 0.2946
0.2946 0.3279 0.3088 0.2672 0.2491 0.2239 0.2012 0.2144 0.2144 0.1715
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70146806
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405348.44818792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37557434
PAW double counting = 61229.58803971 -59607.46670163
entropy T*S EENTRO = 0.00603110
eigenvalues EBANDS = -2427.59864066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27003811 eV
energy without entropy = -414.27606921 energy(sigma->0) = -414.27204848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) :-0.7899845E+00 (-0.2839284E-02)
number of electron 674.0000010 magnetization 5.5719310
augmentation part 200.1561885 magnetization 4.7495071
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.027039 electrons x Angstroem
Tr[quadrupol] -14317.086275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.626156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22574E+00 rms(broyden)= 0.22574E+00
rms(prec ) = 0.23478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
17.8743 2.7923 2.7923 2.0851 2.0851 1.5161 1.2766 1.2766 0.9019 0.9019
0.6593 0.6593 0.7305 0.7305 0.5888 0.5888 0.5528 0.1071 0.3967 0.2946
0.2946 0.3422 0.3218 0.2890 0.2522 0.2487 0.2012 0.2239 0.2144 0.2144
0.1715 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27847230
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405329.91669523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43249621
PAW double counting = 61269.71548381 -59648.04764133
entropy T*S EENTRO = 0.00731359
eigenvalues EBANDS = -2446.10183087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06002263 eV
energy without entropy = -415.06733622 energy(sigma->0) = -415.06246049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16288
total energy-change (2. order) :-0.1897250E+00 (-0.4808719E-02)
number of electron 674.0000010 magnetization 4.4225084
augmentation part 200.1803627 magnetization 3.6371614
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.079269 electrons x Angstroem
Tr[quadrupol] -14316.085008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 1.126126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21088E+00 rms(broyden)= 0.21087E+00
rms(prec ) = 0.21791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
19.0227 2.7395 2.7395 2.1951 2.1951 1.4555 1.2843 1.2843 0.9613 0.9613
0.6672 0.6672 0.7234 0.7234 0.5630 0.5630 0.5414 0.5176 0.4085 0.1071
0.2945 0.2945 0.3298 0.3140 0.2757 0.2502 0.2352 0.2012 0.2236 0.2144
0.2144 0.1714 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77827984
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405294.35245728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94710299
PAW double counting = 61310.46352303 -59689.46635649
entropy T*S EENTRO = 0.00604596
eigenvalues EBANDS = -2481.19826455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24974762 eV
energy without entropy = -415.25579358 energy(sigma->0) = -415.25176294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14357
total energy-change (2. order) :-0.7697497E-01 (-0.1557216E-02)
number of electron 674.0000010 magnetization 3.2527665
augmentation part 200.1930367 magnetization 2.6782424
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.091552 electrons x Angstroem
Tr[quadrupol] -14315.665343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 0.481152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18318E+00 rms(broyden)= 0.18318E+00
rms(prec ) = 0.19093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
20.0077 2.6926 2.6926 2.2964 2.2964 1.4376 1.3107 1.3107 1.0432 1.0432
0.6791 0.6791 0.7330 0.7330 0.6545 0.5824 0.5824 0.5728 0.1071 0.3827
0.3480 0.2945 0.2945 0.3243 0.2861 0.2544 0.2484 0.2248 0.2141 0.2141
0.2012 0.1868 0.1715 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13324416
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405280.56126532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78160202
PAW double counting = 61308.75264784 -59687.82492463
entropy T*S EENTRO = 0.00384218
eigenvalues EBANDS = -2494.18424771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32672259 eV
energy without entropy = -415.33056476 energy(sigma->0) = -415.32800331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14000
total energy-change (2. order) :-0.7356792E-03 (-0.1386331E-02)
number of electron 674.0000010 magnetization 2.3222433
augmentation part 200.2067366 magnetization 1.9504831
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.103562 electrons x Angstroem
Tr[quadrupol] -14315.150533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 0.235277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14867E+00 rms(broyden)= 0.14867E+00
rms(prec ) = 0.15559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
20.9089 2.6306 2.6306 2.3520 2.3520 1.5558 1.3439 1.3439 1.0498 1.0498
0.6876 0.6876 0.7376 0.7376 0.7042 0.6098 0.6098 0.5885 0.4279 0.4279
0.1071 0.3371 0.2946 0.2946 0.3041 0.2842 0.2505 0.2466 0.2232 0.2012
0.2146 0.2146 0.1719 0.1707 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88730143
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405263.45313088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69468800
PAW double counting = 61308.76663949 -59687.81254390
entropy T*S EENTRO = 0.00002590
eigenvalues EBANDS = -2510.98281719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32745827 eV
energy without entropy = -415.32748417 energy(sigma->0) = -415.32746690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13550
total energy-change (2. order) :-0.6338341E-01 (-0.1233381E-02)
number of electron 674.0000010 magnetization 1.2697781
augmentation part 200.2134620 magnetization 1.0801859
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.136741 electrons x Angstroem
Tr[quadrupol] -14314.836627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 5.206495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12111E+00 rms(broyden)= 0.12110E+00
rms(prec ) = 0.12452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
22.0355 2.5522 2.5522 2.5820 2.5820 1.8558 1.3115 1.3115 0.8600 0.8600
0.9428 0.8523 0.7813 0.7813 0.6713 0.6713 0.6037 0.6037 0.5899 0.1071
0.3890 0.3890 0.2945 0.2945 0.3176 0.3138 0.2748 0.2505 0.2427 0.2239
0.2012 0.2144 0.2144 0.1716 0.1705 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85828575
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405246.80465636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58786869
PAW double counting = 61310.00988889 -59688.87357600
entropy T*S EENTRO = -0.00066665
eigenvalues EBANDS = -2532.74036489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39084168 eV
energy without entropy = -415.39017503 energy(sigma->0) = -415.39061947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13909
total energy-change (2. order) :-0.4124567E+00 (-0.1706031E-02)
number of electron 674.0000010 magnetization 0.5115362
augmentation part 200.2092546 magnetization 0.5220706
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.154220 electrons x Angstroem
Tr[quadrupol] -14314.497585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000696 eV
added-field ion interaction 8.172667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87756E-01 rms(broyden)= 0.87754E-01
rms(prec ) = 0.92257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
22.7590 2.5367 2.5367 2.7102 2.7102 2.0242 1.2999 1.2999 0.9296 0.9296
0.9957 0.9957 0.6688 0.6688 0.7363 0.7363 0.6617 0.5903 0.5903 0.4715
0.1071 0.3722 0.3722 0.2945 0.2945 0.3275 0.2966 0.2761 0.2502 0.2437
0.2235 0.2012 0.2145 0.2145 0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82430898
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405232.87235432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18493260
PAW double counting = 61323.34433266 -59701.97684652
entropy T*S EENTRO = -0.00141472
eigenvalues EBANDS = -2549.87863591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80329834 eV
energy without entropy = -415.80188362 energy(sigma->0) = -415.80282677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13048
total energy-change (2. order) :-0.3823480E+00 (-0.9952906E-03)
number of electron 674.0000010 magnetization -0.1110052
augmentation part 200.2132814 magnetization 0.0406207
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.153139 electrons x Angstroem
Tr[quadrupol] -14314.231369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000686 eV
added-field ion interaction 8.572286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66097E-01 rms(broyden)= 0.66096E-01
rms(prec ) = 0.69590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
23.3292 2.7673 2.7673 2.5417 2.5417 2.2067 1.1945 1.1945 1.2192 1.2192
1.0031 1.0031 0.7678 0.7678 0.6702 0.6702 0.7035 0.5898 0.5898 0.5419
0.3939 0.3939 0.1071 0.3392 0.2945 0.2945 0.3044 0.2947 0.2717 0.2499
0.2428 0.2237 0.2012 0.2144 0.2144 0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22393719
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405224.83161599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80239576
PAW double counting = 61333.07017913 -59711.62140472
entropy T*S EENTRO = -0.00036283
eigenvalues EBANDS = -2558.40115376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18564633 eV
energy without entropy = -416.18528350 energy(sigma->0) = -416.18552539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12974
total energy-change (2. order) :-0.1446356E+00 (-0.1071070E-02)
number of electron 674.0000010 magnetization -0.4430705
augmentation part 200.2283030 magnetization -0.1883542
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.143926 electrons x Angstroem
Tr[quadrupol] -14313.892786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction 8.056569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64084E-01 rms(broyden)= 0.64083E-01
rms(prec ) = 0.65781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
23.6090 2.5502 2.5502 2.7366 2.7366 2.5131 1.3425 1.3425 1.2173 1.2173
0.9611 0.9611 0.8353 0.8353 0.6698 0.6698 0.6908 0.5895 0.5895 0.5822
0.4406 0.4406 0.1071 0.3680 0.2945 0.2945 0.3248 0.3060 0.2839 0.2679
0.2503 0.2427 0.2012 0.2236 0.2145 0.2145 0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70830078
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405214.74135878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64031543
PAW double counting = 61345.52277674 -59724.10007038
entropy T*S EENTRO = 0.00058767
eigenvalues EBANDS = -2567.93321228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33028193 eV
energy without entropy = -416.33086961 energy(sigma->0) = -416.33047783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) : 0.4275248E-01 (-0.7358465E-03)
number of electron 674.0000010 magnetization -0.4092779
augmentation part 200.2372838 magnetization -0.1268313
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.132775 electrons x Angstroem
Tr[quadrupol] -14313.612401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 7.432380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73545E-01 rms(broyden)= 0.73545E-01
rms(prec ) = 0.75488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
23.7271 3.1599 2.5555 2.5555 2.5928 2.5928 1.7743 1.2635 1.2635 0.9523
0.9523 0.9902 0.8923 0.8923 0.6701 0.6701 0.7614 0.7614 0.5923 0.5923
0.5412 0.4009 0.4009 0.1071 0.3453 0.2945 0.2945 0.3144 0.3019 0.2760
0.2012 0.2145 0.2145 0.2237 0.2526 0.2436 0.2485 0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08420169
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405206.93704232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68068852
PAW double counting = 61352.44977458 -59731.03337914
entropy T*S EENTRO = 0.00136710
eigenvalues EBANDS = -2575.10551878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28752945 eV
energy without entropy = -416.28889656 energy(sigma->0) = -416.28798516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12606
total energy-change (2. order) : 0.2560539E-02 (-0.9315338E-03)
number of electron 674.0000010 magnetization -0.1666535
augmentation part 200.2411403 magnetization 0.0518697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.117547 electrons x Angstroem
Tr[quadrupol] -14313.254468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 6.229227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72943E-01 rms(broyden)= 0.72943E-01
rms(prec ) = 0.75226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
23.7545 4.6443 2.5549 2.5549 2.4728 2.4728 1.8838 1.2763 1.2763 1.2185
1.2185 0.9679 0.9679 0.7839 0.7839 0.6709 0.6709 0.7089 0.5940 0.5940
0.6086 0.5209 0.1071 0.3922 0.3922 0.2945 0.2945 0.3374 0.3127 0.2959
0.2749 0.2012 0.2145 0.2145 0.2236 0.2499 0.2423 0.2460 0.1716 0.1704
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88116014
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405198.11461462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68313661
PAW double counting = 61360.81938763 -59739.43164120
entropy T*S EENTRO = 0.00105304
eigenvalues EBANDS = -2582.69582942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28496892 eV
energy without entropy = -416.28602196 energy(sigma->0) = -416.28531993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) :-0.1109911E+00 (-0.8896563E-03)
number of electron 674.0000010 magnetization -0.0923449
augmentation part 200.2401715 magnetization 0.0259986
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.106308 electrons x Angstroem
Tr[quadrupol] -14312.920040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction 4.999281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62186E-01 rms(broyden)= 0.62186E-01
rms(prec ) = 0.64276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
23.7230 5.6551 2.5514 2.5514 2.4795 2.4795 1.7680 1.4614 1.4614 1.1961
1.1961 0.9746 0.9746 0.7974 0.7974 0.6713 0.6713 0.7142 0.5954 0.5954
0.6156 0.5765 0.1071 0.4007 0.4007 0.3911 0.2945 0.2945 0.3326 0.3019
0.3019 0.2740 0.2012 0.2145 0.2145 0.2236 0.2505 0.2432 0.2432 0.1716
0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65128840
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405189.74906163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56431112
PAW double counting = 61365.18651224 -59743.81985366
entropy T*S EENTRO = 0.00021650
eigenvalues EBANDS = -2589.80175188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39596001 eV
energy without entropy = -416.39617652 energy(sigma->0) = -416.39603218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.1049040E+00 (-0.2490050E-03)
number of electron 674.0000010 magnetization -0.0294558
augmentation part 200.2384253 magnetization 0.0538283
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.101909 electrons x Angstroem
Tr[quadrupol] -14312.774110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 4.488345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43017E-01 rms(broyden)= 0.43017E-01
rms(prec ) = 0.44484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
23.6283 7.5131 2.5460 2.5460 2.6343 2.6343 1.6700 1.6700 1.6241 1.2245
1.2245 0.9734 0.9734 0.8124 0.8124 0.6712 0.6712 0.7620 0.7620 0.6830
0.5934 0.5934 0.5425 0.3953 0.3953 0.1071 0.3524 0.2945 0.2945 0.3195
0.3082 0.2954 0.2736 0.2012 0.2145 0.2145 0.2237 0.2504 0.2430 0.2430
0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14037887
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405185.40849154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44215518
PAW double counting = 61359.35389565 -59737.98971302
entropy T*S EENTRO = -0.00015616
eigenvalues EBANDS = -2593.61131193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50086406 eV
energy without entropy = -416.50070790 energy(sigma->0) = -416.50081201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.1262789E+00 (-0.3367719E-03)
number of electron 674.0000010 magnetization 0.0493383
augmentation part 200.2351700 magnetization 0.0979105
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.090778 electrons x Angstroem
Tr[quadrupol] -14312.640873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 3.727262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27480E-01 rms(broyden)= 0.27479E-01
rms(prec ) = 0.28598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.5660 8.7468 2.5450 2.5450 2.7002 2.7002 1.8347 1.8347 1.5190 1.2396
1.2396 0.9749 0.9749 0.8266 0.8266 0.6711 0.6711 0.7930 0.7930 0.5928
0.5928 0.6328 0.5593 0.1071 0.4175 0.4175 0.3971 0.3396 0.2945 0.2945
0.3152 0.3017 0.2947 0.2734 0.2012 0.2145 0.2145 0.2237 0.2503 0.2430
0.2430 0.1716 0.1704 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37935864
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405181.95985237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30281698
PAW double counting = 61352.44029257 -59731.06679534
entropy T*S EENTRO = -0.00046474
eigenvalues EBANDS = -2596.29487756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62714292 eV
energy without entropy = -416.62667818 energy(sigma->0) = -416.62698801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.7543235E-01 (-0.1371074E-03)
number of electron 674.0000010 magnetization 0.0571675
augmentation part 200.2325761 magnetization 0.0734710
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.082869 electrons x Angstroem
Tr[quadrupol] -14312.585941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 3.402523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18767E-01 rms(broyden)= 0.18766E-01
rms(prec ) = 0.20466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
23.6031 9.5505 2.4593 2.4593 2.4515 2.1896 2.1896 1.4597 1.2187 1.2187
0.7878 0.7878 0.6717 0.6717 0.6919 0.6919 0.6644 0.6644 0.6277 0.4566
0.3754 0.3754 0.3606 0.3353 0.3353 0.1658 0.1704 0.1715 0.1835 0.2043
0.2262 0.2262 0.2169 0.3065 0.2990 0.2887 0.2739 0.2449 0.2449 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05466030
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405180.80450434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22879584
PAW double counting = 61349.52490373 -59728.13821393
entropy T*S EENTRO = -0.00052265
eigenvalues EBANDS = -2597.14007311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70257527 eV
energy without entropy = -416.70205262 energy(sigma->0) = -416.70240106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.3663943E-01 (-0.6477912E-04)
number of electron 674.0000010 magnetization 0.0788846
augmentation part 200.2315853 magnetization 0.0835384
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077051 electrons x Angstroem
Tr[quadrupol] -14312.563754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.933742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10771E-01 rms(broyden)= 0.10770E-01
rms(prec ) = 0.11639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
23.4153 10.6316 2.4648 2.4648 2.1891 2.1891 2.1720 2.1720 1.2490 1.2490
0.8879 0.8879 0.6735 0.6735 0.7258 0.7258 0.6426 0.6426 0.6112 0.5352
0.4386 0.3858 0.3858 0.1347 0.3764 0.3600 0.3153 0.3153 0.1685 0.1704
0.1717 0.2978 0.2009 0.2778 0.2691 0.2162 0.2162 0.2204 0.2478 0.2435
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58590608
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405180.52316192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19189317
PAW double counting = 61344.78225619 -59723.38500182
entropy T*S EENTRO = -0.00045440
eigenvalues EBANDS = -2596.96303090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73921470 eV
energy without entropy = -416.73876030 energy(sigma->0) = -416.73906323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2415679E-01 (-0.3448391E-04)
number of electron 674.0000010 magnetization 0.0963662
augmentation part 200.2293786 magnetization 0.0862433
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.070726 electrons x Angstroem
Tr[quadrupol] -14312.559355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 2.481889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69284E-02 rms(broyden)= 0.69279E-02
rms(prec ) = 0.72918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
23.3249 11.3067 2.4643 2.4643 2.5419 2.5419 2.0222 2.0222 1.2163 1.2163
0.9468 0.9468 0.6729 0.6729 0.7504 0.7504 0.6568 0.6568 0.6390 0.5585
0.4373 0.1275 0.3933 0.3933 0.3658 0.3658 0.3548 0.1683 0.1704 0.1717
0.3199 0.3061 0.2977 0.2009 0.2758 0.2671 0.2164 0.2164 0.2198 0.2474
0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13408058
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405181.04121971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17109133
PAW double counting = 61344.78163718 -59723.39742743
entropy T*S EENTRO = -0.00045826
eigenvalues EBANDS = -2595.98345406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76337149 eV
energy without entropy = -416.76291322 energy(sigma->0) = -416.76321873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) :-0.6652248E-02 (-0.1401090E-04)
number of electron 674.0000010 magnetization 0.0658047
augmentation part 200.2286302 magnetization 0.0463389
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.066375 electrons x Angstroem
Tr[quadrupol] -14312.569674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 2.329229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48621E-02 rms(broyden)= 0.48617E-02
rms(prec ) = 0.50973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
23.3646 11.6524 2.4749 2.4749 2.7320 2.7320 1.9658 1.9658 1.0506 1.0506
1.0071 1.0071 0.6659 0.6659 0.9336 0.7030 0.7030 0.7293 0.7293 0.6277
0.5617 0.4355 0.3796 0.3796 0.1413 0.3760 0.3614 0.1685 0.1716 0.1704
0.3237 0.3052 0.3052 0.2919 0.2012 0.2194 0.2194 0.2171 0.2745 0.2610
0.2470 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98143830
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405181.63456651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16620002
PAW double counting = 61344.82533526 -59723.45462030
entropy T*S EENTRO = -0.00045399
eigenvalues EBANDS = -2595.22573539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77002373 eV
energy without entropy = -416.76956974 energy(sigma->0) = -416.76987240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8410
total energy-change (2. order) :-0.1731546E-02 (-0.5137878E-05)
number of electron 674.0000010 magnetization 0.0366225
augmentation part 200.2287106 magnetization 0.0230440
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062927 electrons x Angstroem
Tr[quadrupol] -14312.569999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.020464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35047E-02 rms(broyden)= 0.35043E-02
rms(prec ) = 0.40128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
23.4053 11.8368 2.4807 2.4807 2.7952 2.7952 1.9915 1.9915 1.3695 1.1123
1.1123 0.9819 0.9819 0.6644 0.6644 0.7101 0.7101 0.6984 0.6984 0.6492
0.5626 0.4364 0.4030 0.3830 0.3830 0.1411 0.3667 0.3573 0.1686 0.1716
0.1704 0.3136 0.3136 0.2983 0.2014 0.2197 0.2197 0.2169 0.2731 0.2811
0.2543 0.2470 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67268594
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405182.07119661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16521105
PAW double counting = 61344.31219728 -59722.94568360
entropy T*S EENTRO = -0.00047504
eigenvalues EBANDS = -2594.47687318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77175528 eV
energy without entropy = -416.77128024 energy(sigma->0) = -416.77159693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7402
total energy-change (2. order) :-0.1187255E-02 (-0.2452866E-05)
number of electron 674.0000010 magnetization 0.0141664
augmentation part 200.2289565 magnetization 0.0073860
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.060656 electrons x Angstroem
Tr[quadrupol] -14312.578321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 1.947556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25250E-02 rms(broyden)= 0.25248E-02
rms(prec ) = 0.31558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
14.7619 11.7902 2.2525 2.2525 2.4833 2.4833 2.2434 2.2434 0.9625 0.9625
0.9799 0.7944 0.7944 0.6834 0.6834 0.5683 0.5683 0.5724 0.4755 0.4755
0.4316 0.3841 0.3841 0.3655 0.1455 0.3314 0.3152 0.1687 0.1707 0.1715
0.2083 0.2083 0.2952 0.2758 0.2683 0.2351 0.2460 0.2407 0.2425 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59978588
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405182.47318714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16523310
PAW double counting = 61344.10326076 -59722.73839194
entropy T*S EENTRO = -0.00047867
eigenvalues EBANDS = -2594.00154342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77294253 eV
energy without entropy = -416.77246386 energy(sigma->0) = -416.77278298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.7282541E-03 (-0.1175134E-05)
number of electron 674.0000010 magnetization 0.0226752
augmentation part 200.2289671 magnetization 0.0216698
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.059065 electrons x Angstroem
Tr[quadrupol] -14312.574696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 1.720232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19504E-02 rms(broyden)= 0.19501E-02
rms(prec ) = 0.25766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
14.5484 12.0604 2.3070 2.3070 2.5535 2.5535 2.2786 2.2786 1.0547 0.9772
0.9772 0.7898 0.7898 0.7080 0.7080 0.5753 0.5753 0.5750 0.5750 0.5072
0.4308 0.4308 0.1400 0.3801 0.3801 0.3583 0.1684 0.1705 0.1715 0.3191
0.3146 0.2091 0.2091 0.2950 0.2757 0.2660 0.2701 0.2340 0.2393 0.2452
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37246793
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405182.76424484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16631476
PAW double counting = 61344.44528237 -59723.07811197
entropy T*S EENTRO = -0.00047435
eigenvalues EBANDS = -2593.48728356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77367079 eV
energy without entropy = -416.77319644 energy(sigma->0) = -416.77351267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6659
total energy-change (2. order) :-0.8742014E-03 (-0.8477068E-06)
number of electron 674.0000010 magnetization -0.0016984
augmentation part 200.2285408 magnetization -0.0049847
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.057130 electrons x Angstroem
Tr[quadrupol] -14312.574760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 1.493432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17023E-02 rms(broyden)= 0.17019E-02
rms(prec ) = 0.20473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
15.3198 11.9984 2.2985 2.2985 2.7063 2.7063 2.0899 2.0899 1.8101 0.9607
0.9607 0.9298 0.7876 0.7876 0.6876 0.6876 0.5703 0.5703 0.5743 0.5083
0.4405 0.4405 0.3948 0.3948 0.1431 0.3710 0.3240 0.3240 0.1686 0.1706
0.1715 0.2078 0.2078 0.2977 0.2903 0.2285 0.2629 0.2703 0.2744 0.2394
0.2452 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14567459
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405183.23967892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16795582
PAW double counting = 61344.58623496 -59723.21991827
entropy T*S EENTRO = -0.00047299
eigenvalues EBANDS = -2592.78671906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77454499 eV
energy without entropy = -416.77407199 energy(sigma->0) = -416.77438732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6861
total energy-change (2. order) :-0.8952780E-03 (-0.1085572E-05)
number of electron 674.0000010 magnetization -0.0004485
augmentation part 200.2282871 magnetization 0.0013196
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.055105 electrons x Angstroem
Tr[quadrupol] -14312.568582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.111673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10224E-02 rms(broyden)= 0.10218E-02
rms(prec ) = 0.11221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
15.7867 12.1113 2.2948 2.2948 3.1357 2.6591 2.1348 2.1348 1.9921 1.0051
0.9688 0.9688 0.7896 0.7896 0.6045 0.6045 0.6861 0.6861 0.6076 0.5484
0.4365 0.4365 0.4193 0.1438 0.3664 0.3664 0.3532 0.1687 0.1705 0.1715
0.3279 0.3119 0.2982 0.2109 0.2047 0.2215 0.2822 0.2743 0.2696 0.2355
0.2512 0.2451 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76392166
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405183.79952723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16917197
PAW double counting = 61344.01898149 -59722.65112957
entropy T*S EENTRO = -0.00046861
eigenvalues EBANDS = -2591.84876887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77544027 eV
energy without entropy = -416.77497166 energy(sigma->0) = -416.77528406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5955
total energy-change (2. order) :-0.3044896E-03 (-0.3813737E-06)
number of electron 674.0000010 magnetization -0.0038529
augmentation part 200.2281016 magnetization -0.0025143
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.054020 electrons x Angstroem
Tr[quadrupol] -14312.550518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 0.606248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66112E-03 rms(broyden)= 0.66034E-03
rms(prec ) = 0.71854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
15.6791 12.1000 3.6850 2.2986 2.2986 2.5568 2.1925 2.1925 2.2005 1.0534
0.9936 0.9936 0.7718 0.7718 0.7230 0.7230 0.6169 0.6169 0.6225 0.5469
0.5469 0.4402 0.4402 0.1384 0.3947 0.3695 0.3695 0.3484 0.1715 0.1705
0.1683 0.1936 0.2078 0.2078 0.3220 0.3093 0.2983 0.2350 0.2428 0.2459
0.2459 0.2774 0.2750 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25850066
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.15980275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17042037
PAW double counting = 61343.79820174 -59722.43026136
entropy T*S EENTRO = -0.00047459
eigenvalues EBANDS = -2590.98470771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77574476 eV
energy without entropy = -416.77527017 energy(sigma->0) = -416.77558656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5502
total energy-change (2. order) :-0.1987213E-03 (-0.2465480E-06)
number of electron 674.0000010 magnetization -0.0063706
augmentation part 200.2281029 magnetization -0.0043719
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.051626 electrons x Angstroem
Tr[quadrupol] -14312.655399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 2.581841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18103E-02 rms(broyden)= 0.18100E-02
rms(prec ) = 0.25857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
12.0017 12.0017 3.3630 1.8461 1.8461 2.5891 2.1831 2.1831 2.2600 1.2062
0.7652 0.7652 0.8748 0.6274 0.6274 0.7293 0.7293 0.5997 0.5406 0.0923
0.4622 0.3741 0.3741 0.4052 0.3708 0.3484 0.1679 0.1716 0.1698 0.1972
0.3060 0.3060 0.2972 0.2158 0.2222 0.2754 0.2697 0.2461 0.2432 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23410065
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.38109750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17100068
PAW double counting = 61343.71429495 -59722.34672096
entropy T*S EENTRO = -0.00047855
eigenvalues EBANDS = -2592.73942164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77594348 eV
energy without entropy = -416.77546493 energy(sigma->0) = -416.77578396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4342
total energy-change (2. order) :-0.1422592E-03 (-0.1057471E-06)
number of electron 674.0000010 magnetization -0.0054134
augmentation part 200.2281601 magnetization -0.0031213
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.050280 electrons x Angstroem
Tr[quadrupol] -14312.709152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.564622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19189E-02 rms(broyden)= 0.19186E-02
rms(prec ) = 0.27625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
12.5148 11.7502 3.7172 1.8420 1.8420 2.5581 2.2413 2.2413 2.2604 1.2063
0.7672 0.7672 0.8790 0.6331 0.6331 0.7285 0.7285 0.6377 0.5432 0.4627
0.1164 0.3719 0.3719 0.4076 0.3702 0.1683 0.1683 0.1693 0.1716 0.3485
0.2164 0.2223 0.3126 0.3126 0.2971 0.2857 0.2784 0.2699 0.2426 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21688579
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.45243094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17110966
PAW double counting = 61343.58686783 -59722.21937906
entropy T*S EENTRO = -0.00047762
eigenvalues EBANDS = -2593.65104029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77608574 eV
energy without entropy = -416.77560811 energy(sigma->0) = -416.77592653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.8926395E-04 (-0.4755583E-07)
number of electron 674.0000010 magnetization -0.0045574
augmentation part 200.2281479 magnetization -0.0025338
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.049798 electrons x Angstroem
Tr[quadrupol] -14312.726131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.827600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13650E-02 rms(broyden)= 0.13646E-02
rms(prec ) = 0.19622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
12.5444 11.7216 3.9190 1.8431 1.8431 2.5481 2.2585 2.2585 2.2633 1.2330
0.8867 0.7757 0.7757 0.7347 0.7347 0.6402 0.6402 0.6358 0.6358 0.5372
0.4684 0.1172 0.3744 0.3744 0.4072 0.3700 0.1680 0.1680 0.1693 0.1716
0.3482 0.2161 0.2219 0.3061 0.3061 0.2973 0.2796 0.2428 0.2440 0.2459
0.2694 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.47986508
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.53416310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17132521
PAW double counting = 61343.56342924 -59722.19604622
entropy T*S EENTRO = -0.00047636
eigenvalues EBANDS = -2593.83248775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77617500 eV
energy without entropy = -416.77569864 energy(sigma->0) = -416.77601621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4395
total energy-change (2. order) :-0.9007488E-04 (-0.1079590E-06)
number of electron 674.0000010 magnetization -0.0050019
augmentation part 200.2281709 magnetization -0.0031582
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.050029 electrons x Angstroem
Tr[quadrupol] -14312.735909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.994639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45764E-03 rms(broyden)= 0.45634E-03
rms(prec ) = 0.52013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
12.9869 11.9209 4.3003 1.8679 1.8679 2.5624 2.2879 2.2879 2.2247 1.3755
0.7954 0.7954 0.8898 0.7867 0.7867 0.6574 0.6574 0.6509 0.6509 0.5813
0.0678 0.5108 0.3887 0.3887 0.4163 0.3677 0.1743 0.1682 0.1716 0.1704
0.3471 0.3420 0.2067 0.3043 0.3043 0.2973 0.2782 0.2695 0.2334 0.2510
0.2438 0.2438 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64690354
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.61486491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17155097
PAW double counting = 61343.58707230 -59722.22001065
entropy T*S EENTRO = -0.00046851
eigenvalues EBANDS = -2593.91882672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77626508 eV
energy without entropy = -416.77579657 energy(sigma->0) = -416.77610891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.1020617E-03 (-0.1420945E-06)
number of electron 674.0000010 magnetization -0.0069880
augmentation part 200.2281893 magnetization -0.0050309
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.050151 electrons x Angstroem
Tr[quadrupol] -14312.729677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.854742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10691E-02 rms(broyden)= 0.10686E-02
rms(prec ) = 0.15273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
13.0905 11.8354 4.3352 1.8554 1.8554 2.5690 2.2907 2.2907 2.2216 1.3805
0.8146 0.8146 0.8977 0.8516 0.8516 0.7738 0.6566 0.6566 0.6512 0.6512
0.0500 0.5055 0.5055 0.3764 0.3764 0.3930 0.3930 0.1742 0.1677 0.1711
0.1700 0.3686 0.3495 0.2099 0.3108 0.3108 0.2972 0.2761 0.2698 0.2294
0.2502 0.2441 0.2441 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.50700602
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.75088425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17198880
PAW double counting = 61343.60097581 -59722.23452526
entropy T*S EENTRO = -0.00046348
eigenvalues EBANDS = -2593.64284367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77636714 eV
energy without entropy = -416.77590366 energy(sigma->0) = -416.77621265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2641
total energy-change (2. order) :-0.2714716E-04 (-0.1259527E-07)
number of electron 674.0000010 magnetization 0.0002936
augmentation part 200.2282162 magnetization 0.0026379
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.050089 electrons x Angstroem
Tr[quadrupol] -14312.720291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 3.700503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68177E-03 rms(broyden)= 0.68103E-03
rms(prec ) = 0.86814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
12.2166 3.7331 3.7331 2.3370 2.3370 2.2552 1.4323 1.4323 1.3136 1.0617
1.0617 0.6950 0.6950 0.8015 0.7705 0.7705 0.0228 0.7054 0.6440 0.5392
0.5392 0.5371 0.4162 0.3823 0.1812 0.1677 0.1700 0.1712 0.3633 0.3394
0.3300 0.3101 0.2994 0.2919 0.2733 0.2680 0.2390 0.2430 0.2430 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35276769
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.76749421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17199795
PAW double counting = 61343.61841811 -59722.25224357
entropy T*S EENTRO = -0.00046315
eigenvalues EBANDS = -2593.47175599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77639428 eV
energy without entropy = -416.77593114 energy(sigma->0) = -416.77623990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.6608956E-05 (-0.3037115E-07)
number of electron 674.0000010 magnetization 0.0002936
augmentation part 200.2282162 magnetization 0.0026379
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.050322 electrons x Angstroem
Tr[quadrupol] -14312.711159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.567632 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21989522
Ewald energy TEWEN = 355325.62174558
-Hartree energ DENC = -405184.77553839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17203602
PAW double counting = 61343.55515289 -59722.18861727
entropy T*S EENTRO = -0.00046508
eigenvalues EBANDS = -2593.33124317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77640089 eV
energy without entropy = -416.77593582 energy(sigma->0) = -416.77624587
--------------------------------------------------------------------------------------------------------
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 -73.9443 2 -73.9368 3 -73.9408 4 -73.9407 5 -73.9360
6 -73.9263 7 -73.9327 8 -73.9340 9 -73.9433 10 -73.9359
11 -73.9449 12 -73.9292 13 -73.9413 14 -73.9448 15 -73.9433
16 -73.9388 17 -74.4688 18 -74.4681 19 -74.4570 20 -74.4561
21 -74.4626 22 -74.4589 23 -74.4469 24 -74.4674 25 -74.4511
26 -74.4567 27 -74.4597 28 -74.4586 29 -74.4681 30 -74.4697
31 -74.4640 32 -74.4553 33 -74.4635 34 -74.4488 35 -74.4828
36 -74.4696 37 -74.4629 38 -74.4605 39 -74.4649 40 -74.4709
41 -74.4453 42 -74.4440 43 -74.4454 44 -74.4477 45 -74.4402
46 -74.4601 47 -74.5107 48 -74.4523 49 -73.9156 50 -73.9538
51 -73.9558 52 -73.9549 53 -74.1054 54 -73.9255 55 -73.9427
56 -73.9614 57 -73.9610 58 -73.9432 59 -73.9569 60 -73.9351
61 -73.9589 62 -73.9391 63 -73.9328 64 -73.9649 65 -41.9675
66 -40.2219 67 -39.8716 68 -40.5467 69 -76.8016 70 -76.8790
71 -76.8237 72 -75.8167 73 -95.0293
E-fermi : -0.2895 XC(G=0): -5.1124 alpha+bet : -5.3785
Fermi energy: -0.2895177956
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1542 1.00000
2 -21.4352 1.00000
3 -21.1122 1.00000
4 -20.3133 1.00000
5 -12.9851 1.00000
6 -9.9853 1.00000
7 -9.8918 1.00000
8 -9.1276 1.00000
9 -8.5343 1.00000
10 -8.0666 1.00000
11 -8.0594 1.00000
12 -8.0569 1.00000
13 -8.0521 1.00000
14 -8.0504 1.00000
15 -8.0481 1.00000
16 -7.5482 1.00000
17 -7.3820 1.00000
18 -7.3534 1.00000
19 -7.1295 1.00000
20 -7.1265 1.00000
21 -7.1226 1.00000
22 -7.0201 1.00000
23 -6.9835 1.00000
24 -6.9821 1.00000
25 -6.9780 1.00000
26 -6.9651 1.00000
27 -6.9618 1.00000
28 -6.9578 1.00000
29 -6.9565 1.00000
30 -6.9495 1.00000
31 -6.7718 1.00000
32 -6.5288 1.00000
33 -6.5218 1.00000
34 -6.5196 1.00000
35 -6.3932 1.00000
36 -6.2213 1.00000
37 -6.2203 1.00000
38 -6.2171 1.00000
39 -6.2161 1.00000
40 -6.2137 1.00000
41 -6.2124 1.00000
42 -6.2097 1.00000
43 -6.2082 1.00000
44 -6.2074 1.00000
45 -6.2057 1.00000
46 -6.2040 1.00000
47 -6.2032 1.00000
48 -6.2008 1.00000
49 -6.1978 1.00000
50 -6.1310 1.00000
51 -6.1102 1.00000
52 -6.1088 1.00000
53 -6.0659 1.00000
54 -6.0566 1.00000
55 -6.0529 1.00000
56 -6.0470 1.00000
57 -6.0467 1.00000
58 -6.0442 1.00000
59 -6.0247 1.00000
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spin component 2
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336 -0.4494 1.00003
337 -0.4439 1.00006
338 -0.4418 1.00007
339 -0.4376 1.00012
340 -0.4247 1.00045
341 -0.4095 1.00179
342 -0.4068 1.00224
343 -0.3201 0.92503
344 -0.1802 -0.00418
345 -0.1740 -0.00260
346 -0.1715 -0.00211
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380 2.5944 0.00000
381 2.6286 0.00000
382 2.7025 0.00000
383 3.0010 0.00000
384 3.0131 0.00000
385 3.0209 0.00000
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387 3.4842 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.720 -0.000 0.000 -0.012 0.000 -6.816 -0.000 0.000
-0.000 -6.602 -0.001 -0.000 -0.011 -0.000 -6.702 -0.001
0.000 -0.001 -6.596 0.000 0.001 0.000 -0.001 -6.695
-0.012 -0.000 0.000 -6.605 -0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.720 0.000 -0.011 0.001
-6.816 -0.000 0.000 -0.012 0.000 -6.896 -0.000 0.000
-0.000 -6.702 -0.001 -0.000 -0.011 -0.000 -6.785 -0.001
0.000 -0.001 -6.695 0.000 0.001 0.000 -0.001 -6.779
-0.012 -0.000 0.000 -6.704 -0.000 -0.011 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.816 0.000 -0.011 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.720 -0.000 0.000 -0.012 0.000 -6.816 -0.000 0.000
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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) -37.78595
E6 (eV) : -19.9834
E8 (eV) : -17.8026
% 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 390792.98109390364.16672************ -255.41512 -222.32835 -3.46722
Hartree401049.39771400688.37095************ -185.56144 -176.56640 26.13764
E(xc) -2991.62821 -2991.75805 -3009.79810 -0.25221 -0.22079 -0.15168
Local ************************810240.49749 428.06752 400.54038 -26.73580
n-local 305.87247 300.97770 241.65114 0.20121 1.82756 1.16662
augment 3337.08009 3338.73885 3448.58318 0.60458 -1.12349 -0.42422
Kinetic 9874.77664 9870.77840 10142.47772 12.43279 -0.70880 5.74107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76308 -39.69183 -26.84703 0.02355 0.01867 -0.01503
-------------------------------------------------------------------------------------
Total -70.37577 -65.88675 5.20081 0.10088 1.43876 2.25138
in kB -36.45866 -34.13309 2.69431 0.05226 0.74536 1.16634
external pressure = -22.63 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
-----------------------------------------------------------------------------------------------
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-.446E+02 -.316E+02 -.260E+04 0.446E+02 0.316E+02 0.260E+04 0.102E-01 0.170E-01 0.103E+01 -.884E-04 0.179E-02 0.116E-01
-.933E+01 0.327E+02 -.206E+03 0.759E+01 -.335E+02 0.188E+03 0.107E+01 0.421E+00 0.111E+02 -.314E-04 -.162E-04 -.113E-02
-.229E+02 -.212E+01 -.230E+03 0.239E+02 0.309E+00 0.222E+03 -.915E+00 0.121E+01 0.706E+01 -.402E-04 0.474E-04 -.105E-02
-.230E+02 0.437E+02 -.317E+03 0.287E+02 -.487E+02 0.321E+03 -.554E+01 0.466E+01 -.341E+01 -.167E-03 0.149E-03 -.123E-02
0.959E+01 -.922E+02 -.340E+03 -.872E+01 0.100E+03 0.344E+03 -.105E+01 -.764E+01 -.336E+01 -.304E-04 -.159E-03 -.122E-02
-.111E+03 -.242E+03 -.171E+04 0.115E+03 0.278E+03 0.172E+04 -.371E+01 -.344E+02 -.840E+01 -.178E-03 0.789E-04 -.699E-02
0.171E+03 -.177E+02 -.183E+04 -.204E+03 0.158E+01 0.181E+04 0.328E+02 0.167E+02 0.226E+02 0.397E-03 0.426E-03 -.707E-02
-.181E+03 0.229E+03 -.173E+04 0.205E+03 -.252E+03 0.176E+04 -.244E+02 0.230E+02 -.296E+02 -.845E-04 -.636E-04 -.674E-02
0.252E+03 0.706E+02 -.171E+04 -.293E+03 -.753E+02 0.172E+04 0.436E+02 0.428E+01 -.645E+01 -.255E-03 0.176E-03 -.714E-02
-.109E+03 -.175E+02 -.182E+04 0.112E+03 0.226E+02 0.184E+04 -.340E+01 -.514E+01 -.193E+02 -.966E-04 0.104E-03 -.694E-02
-----------------------------------------------------------------------------------------------
-.383E+02 -.308E+01 0.280E+02 0.554E-12 0.139E-12 -.932E-11 0.383E+02 0.308E+01 -.296E+02 -.533E-03 0.771E-03 0.157E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99119 6.36018 0.03707 -0.004162 0.003227 -0.004312
9.60626 8.76091 0.03504 0.005342 0.005696 -0.016466
8.22103 6.36005 0.03999 0.003606 0.007155 0.003929
6.83453 8.76113 0.03938 -0.003979 -0.000217 0.012836
12.37713 3.95888 0.03872 -0.000107 0.004368 0.000812
10.99206 1.55928 0.03703 0.008067 -0.002136 0.009929
9.60683 3.95963 0.03693 -0.001553 0.008663 0.002090
2.67556 1.55956 0.03452 0.002999 0.006921 -0.021268
15.14968 8.76100 0.04153 0.005418 0.001684 0.022166
13.76273 6.36038 0.03867 -0.003880 0.006472 -0.008498
12.37670 8.76065 0.03866 -0.002926 0.007125 -0.005154
5.44855 6.35975 0.03835 0.006626 0.002006 0.003781
8.22052 1.55897 0.03711 -0.004107 0.004203 0.001810
6.83494 3.95940 0.04119 0.003202 0.005443 0.013806
5.44845 1.55890 0.03936 -0.000991 0.000044 -0.002905
4.06226 3.95895 0.03922 0.003591 0.000827 -0.002278
12.37732 7.15826 2.33268 -0.004495 -0.001843 -0.047134
10.99157 4.75787 2.33345 -0.015470 -0.007080 -0.027242
9.60493 7.16073 2.33432 -0.004894 -0.006210 -0.041776
13.76636 4.75856 2.33356 -0.021865 -0.007469 -0.079118
10.99085 9.55882 2.33429 0.003652 -0.003357 -0.037811
4.06338 2.35894 2.33429 -0.004233 -0.017040 -0.063090
8.22127 9.56013 2.32863 -0.000422 -0.005046 -0.045877
12.38110 2.35834 2.33525 -0.012931 -0.018970 -0.042250
8.21644 4.76074 2.33779 0.015235 -0.007205 -0.030842
6.83118 7.15607 2.33864 0.008330 0.004922 -0.025992
5.44693 4.75911 2.34007 0.013922 -0.012207 -0.074897
15.15153 7.15412 2.33809 0.004168 0.015437 -0.039064
9.60646 2.35784 2.33212 0.008433 -0.010113 -0.036116
13.76297 9.55787 2.33427 0.000501 0.003779 -0.029941
6.83066 2.35943 2.33629 0.018527 -0.010215 -0.036482
16.53575 9.55138 2.34069 0.001681 -0.020611 0.003525
5.45165 3.15372 4.59362 0.024660 -0.026787 -0.032414
4.05954 5.55040 4.58380 -0.012080 -0.005339 -0.026626
2.67612 3.15207 4.58664 -0.062185 -0.032298 -0.054092
12.37362 5.54896 4.58105 -0.025069 -0.009215 -0.006304
6.83793 0.75502 4.58656 -0.000313 -0.001497 0.028519
10.99010 7.95098 4.58524 0.002862 -0.003688 0.019361
4.06119 0.75098 4.58341 0.001195 -0.000067 0.019016
13.76274 7.95628 4.58336 -0.000849 0.017122 0.017741
9.60408 5.54635 4.59045 -0.016442 0.013388 0.042855
8.22459 3.15232 4.58795 0.023406 -0.007335 0.045193
6.83294 5.55300 4.59776 0.023656 -0.017259 0.008671
10.98779 3.15225 4.59058 -0.009125 -0.010606 0.027964
8.21967 7.95445 4.58449 0.005081 -0.020628 0.040162
1.28680 0.75240 4.58232 -0.006656 -0.020504 0.031313
5.44934 7.93849 4.61052 -0.002756 -0.015329 0.072894
9.60527 0.75428 4.58625 0.014144 -0.021789 0.036202
6.85110 3.92530 6.88853 -0.025553 -0.037807 -0.072882
5.44844 1.53536 6.87936 0.015061 -0.002910 0.047342
4.04228 3.91540 6.85435 -0.049140 -0.064648 -0.151881
8.21953 1.54448 6.90131 0.001161 -0.025127 -0.036734
5.44010 6.33556 6.89000 0.029418 -0.058250 -0.084191
15.14047 8.75608 6.88167 -0.008829 -0.008537 0.067228
13.73681 6.35312 6.85584 -0.015286 -0.005404 -0.041204
12.37210 8.74838 6.88034 -0.006892 0.019603 0.027143
2.67201 1.53637 6.87942 -0.019750 -0.027963 0.030525
12.36672 3.94185 6.88136 -0.028527 -0.001078 0.040452
10.98940 1.54371 6.88229 -0.022245 0.003446 0.040272
9.60348 3.93757 6.91743 0.043233 0.015561 -0.071792
9.60417 8.74106 6.88081 -0.008009 -0.008096 0.018159
8.23013 6.34234 6.89505 -0.010671 0.040261 -0.165498
6.84077 8.75098 6.88153 0.003908 -0.011004 0.049245
10.98722 6.34246 6.88284 -0.028910 -0.009390 0.028669
8.54067 3.28796 9.53694 -0.667174 -0.348073 -6.157556
8.14599 5.42204 8.92956 0.016366 -0.608972 -0.618563
5.53544 4.85425 9.47413 0.174985 -0.318719 0.527816
4.97558 6.28171 9.45192 -0.174338 0.285528 0.373259
8.03160 5.62626 9.89299 -0.142588 0.949130 1.374087
4.83744 5.40563 9.05472 -0.159816 0.555065 -0.271384
8.64451 3.30018 10.42200 -0.331637 0.378833 6.358276
6.20678 4.39444 11.08979 2.617606 -0.456874 -0.519790
7.72575 4.55805 11.07233 -1.189188 -0.050994 -0.417624
-----------------------------------------------------------------------------------
total drift: -0.000223 0.000215 0.000684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5623485439 eV
energy without entropy= -454.5618834680 energy(sigma->0) = -454.56219352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.196 7.836
19 0.366 0.273 7.198 7.836
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.199 7.838
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.275 7.198 7.838
34 0.366 0.275 7.201 7.843
35 0.366 0.276 7.196 7.838
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.216 7.219 7.811
50 0.376 0.216 7.203 7.794
51 0.368 0.212 7.219 7.798
52 0.376 0.217 7.201 7.794
53 0.357 0.224 7.197 7.779
54 0.375 0.214 7.207 7.796
55 0.375 0.213 7.213 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.376 0.215 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.220 7.216 7.816
63 0.374 0.214 7.205 7.793
64 0.376 0.216 7.201 7.793
65 1.286 0.800 0.438 2.525
66 1.139 0.683 0.340 2.162
67 1.154 0.685 0.355 2.194
68 1.178 0.638 0.358 2.174
69 0.149 0.639 0.000 0.788
70 0.148 0.640 0.000 0.788
71 0.150 0.640 0.000 0.790
72 0.155 0.619 0.000 0.774
73 0.528 0.654 0.088 1.270
--------------------------------------------------
tot 29.58 21.63 462.44 513.65
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): 6105.375
User time (sec): 4781.023
System time (sec): 1324.353
Elapsed time (sec): 6109.491
Maximum memory used (kb): 218852.
Average memory used (kb): N/A
Minor page faults: 127563
Major page faults: 0
Voluntary context switches: 3411