iterations/neb0_image04_iter15_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 12:02:45
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 4 2.77 1 2.77 8 2.77 3 2.77 23 2.79 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 2 2.77 7 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 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.80 24 2.80
20 2.80
6 0.910 0.162 0.001- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 29 2.80 24 2.80
32 2.81
7 0.660 0.412 0.001- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.162 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 12 2.77 9 2.77 5 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 10 2.77 3 2.77 9 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.80 22 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 10 2.77 14 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 2.78
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 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.78 16 2.80 10 2.80 5 2.80
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 31 2.77 17 2.77 22 2.77
30 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77
23 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 2.76 19 2.77 21 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.79 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78
29 2.78 14 2.80 3 2.80 7 2.80
26 0.243 0.745 0.081- 45 2.76 25 2.77 32 2.77 28 2.77 47 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.75 43 2.76 28 2.76 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77
31 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.081- 40 2.76 34 2.76 27 2.76 20 2.77 26 2.77 47 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 13 2.80 6 2.80 7 2.80
30 0.744 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.79 11 2.80 13 2.80
31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 37 2.77 35 2.77 42 2.77
39 2.78 51 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 24 2.76 22 2.76 51 2.76 20 2.77 34 2.77 36 2.77 39 2.77 33 2.77
46 2.77 44 2.78 58 2.80 57 2.80
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 35 2.77 41 2.77 38 2.77 34 2.77
55 2.78 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.827 0.828 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 2.79 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 43 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 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 2.76 25 2.77 33 2.77 26 2.77 34 2.77 41 2.77 45 2.77
42 2.77 53 2.80 62 2.80 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 42 2.77 41 2.77 18 2.77 48 2.77 36 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 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 32 2.78 46 2.78
48 2.79 63 2.79 54 2.79 53 2.80
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 37 2.77 42 2.77 46 2.77 40 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.80 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.408 0.236- 57 2.75 58 2.76 35 2.76 50 2.77 33 2.78 53 2.79 34 2.80 55 2.80
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 0.160 0.660 0.237- 68 2.58 54 2.79 55 2.79 63 2.79 62 2.79 51 2.79 49 2.80 47 2.80
43 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.79 63 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 40 2.79 53 2.79 34 2.79
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.910 0.410 0.237- 51 2.76 59 2.77 60 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 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 52 2.76 58 2.77 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.18 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 54 2.79 47 2.79 53 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.80
38 2.81
65 0.596 0.343 0.326- 71 1.04 66 2.27
66 0.452 0.568 0.306- 69 1.08 62 2.18 65 2.27
67 0.248 0.507 0.326- 70 0.99 68 1.52
68 0.124 0.655 0.325- 70 0.97 67 1.52 53 2.58
69 0.436 0.580 0.343- 66 1.08
70 0.153 0.563 0.312- 68 0.97 67 0.99
71 0.620 0.342 0.360- 65 1.04
72 0.328 0.463 0.381-
73 0.453 0.472 0.381-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660095260 0.662332380 0.001387800
0.410123580 0.912364130 0.001341060
0.410211990 0.662308500 0.001463950
0.160145910 0.912400040 0.001439640
0.910120380 0.412248430 0.001427180
0.910126110 0.162339010 0.001370520
0.660231490 0.412297560 0.001375650
0.160057030 0.162308610 0.001325990
0.910109780 0.912385380 0.001487680
0.910067280 0.662341980 0.001433870
0.660064370 0.912326720 0.001435470
0.160152970 0.662297700 0.001410820
0.660201870 0.162290640 0.001381370
0.410211630 0.412279200 0.001487210
0.410162810 0.162288260 0.001449560
0.160141370 0.412256530 0.001443620
0.743520310 0.745508320 0.080344540
0.743537600 0.495517470 0.080359670
0.493360390 0.745749930 0.080382150
0.993800490 0.495589970 0.080406390
0.493453680 0.995497880 0.080384510
0.243551150 0.245661130 0.080405030
0.243610980 0.995587820 0.080243240
0.993791990 0.245605600 0.080403160
0.493078860 0.495793190 0.080486260
0.243408650 0.745259840 0.080506890
0.243328730 0.495657230 0.080609430
0.993934820 0.745048530 0.080506600
0.743537840 0.245546310 0.080326720
0.743539500 0.995408710 0.080377940
0.493129710 0.245679230 0.080440640
0.993893260 0.994882230 0.080536620
0.327236670 0.328490520 0.158123370
0.077122050 0.578020070 0.157842200
0.077251400 0.328352820 0.157893220
0.827085390 0.577889450 0.157657260
0.577337620 0.078543830 0.157788820
0.577115820 0.828047220 0.157772260
0.327082080 0.078161730 0.157710320
0.826967850 0.828489260 0.157707710
0.577372290 0.577600530 0.157892760
0.577425800 0.328304010 0.157808580
0.326903810 0.578357170 0.158221710
0.826895030 0.328211010 0.157905220
0.327008290 0.828412520 0.157725570
0.076779760 0.078345880 0.157661460
0.077912280 0.826912000 0.158506720
0.826951600 0.078564140 0.157765450
0.413452540 0.408922550 0.237247510
0.411356500 0.159719780 0.236773850
0.160640240 0.408089840 0.236309460
0.660848540 0.160811700 0.237594470
0.160367030 0.660182290 0.237421860
0.909516050 0.911941650 0.236810950
0.908170600 0.661590190 0.236140870
0.660312940 0.910943520 0.236847490
0.160905730 0.160000010 0.236794200
0.910192900 0.410466180 0.236848300
0.910878480 0.160647350 0.236910940
0.660971410 0.409991620 0.238190580
0.411009400 0.910340960 0.236881700
0.412035350 0.660778190 0.237265050
0.161162080 0.911436680 0.236859180
0.660673000 0.660591760 0.236941760
0.596419150 0.343243800 0.325729090
0.451741570 0.568259980 0.305660440
0.247729200 0.506985440 0.325587910
0.124368340 0.654708400 0.324891660
0.435587780 0.580411460 0.342540810
0.153450370 0.563381520 0.311899130
0.620321080 0.341602090 0.360491170
0.328231470 0.463196060 0.380570880
0.452672900 0.472315730 0.381208340
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)
0.66009526 0.66233238 0.00138780
0.41012358 0.91236413 0.00134106
0.41021199 0.66230850 0.00146395
0.16014591 0.91240004 0.00143964
0.91012038 0.41224843 0.00142718
0.91012611 0.16233901 0.00137052
0.66023149 0.41229756 0.00137565
0.16005703 0.16230861 0.00132599
0.91010978 0.91238538 0.00148768
0.91006728 0.66234198 0.00143387
0.66006437 0.91232672 0.00143547
0.16015297 0.66229770 0.00141082
0.66020187 0.16229064 0.00138137
0.41021163 0.41227920 0.00148721
0.41016281 0.16228826 0.00144956
0.16014137 0.41225653 0.00144362
0.74352031 0.74550832 0.08034454
0.74353760 0.49551747 0.08035967
0.49336039 0.74574993 0.08038215
0.99380049 0.49558997 0.08040639
0.49345368 0.99549788 0.08038451
0.24355115 0.24566113 0.08040503
0.24361098 0.99558782 0.08024324
0.99379199 0.24560560 0.08040316
0.49307886 0.49579319 0.08048626
0.24340865 0.74525984 0.08050689
0.24332873 0.49565723 0.08060943
0.99393482 0.74504853 0.08050660
0.74353784 0.24554631 0.08032672
0.74353950 0.99540871 0.08037794
0.49312971 0.24567923 0.08044064
0.99389326 0.99488223 0.08053662
0.32723667 0.32849052 0.15812337
0.07712205 0.57802007 0.15784220
0.07725140 0.32835282 0.15789322
0.82708539 0.57788945 0.15765726
0.57733762 0.07854383 0.15778882
0.57711582 0.82804722 0.15777226
0.32708208 0.07816173 0.15771032
0.82696785 0.82848926 0.15770771
0.57737229 0.57760053 0.15789276
0.57742580 0.32830401 0.15780858
0.32690381 0.57835717 0.15822171
0.82689503 0.32821101 0.15790522
0.32700829 0.82841252 0.15772557
0.07677976 0.07834588 0.15766146
0.07791228 0.82691200 0.15850672
0.82695160 0.07856414 0.15776545
0.41345254 0.40892255 0.23724751
0.41135650 0.15971978 0.23677385
0.16064024 0.40808984 0.23630946
0.66084854 0.16081170 0.23759447
0.16036703 0.66018229 0.23742186
0.90951605 0.91194165 0.23681095
0.90817060 0.66159019 0.23614087
0.66031294 0.91094352 0.23684749
0.16090573 0.16000001 0.23679420
0.91019290 0.41046618 0.23684830
0.91087848 0.16064735 0.23691094
0.66097141 0.40999162 0.23819058
0.41100940 0.91034096 0.23688170
0.41203535 0.66077819 0.23726505
0.16116208 0.91143668 0.23685918
0.66067300 0.66059176 0.23694176
0.59641915 0.34324380 0.32572909
0.45174157 0.56825998 0.30566044
0.24772920 0.50698544 0.32558791
0.12436834 0.65470840 0.32489166
0.43558778 0.58041146 0.34254081
0.15345037 0.56338152 0.31189913
0.62032108 0.34160209 0.36049117
0.32823147 0.46319606 0.38057088
0.45267290 0.47231573 0.38120834
position of ions in cartesian coordinates (Angst):
10.99001503 6.35940832 0.04031894
9.60464257 8.76009721 0.03896103
8.21945214 6.35917903 0.04253128
6.83336452 8.76044200 0.04182502
12.37569061 3.95821822 0.04146302
10.99039403 1.55870388 0.03981691
9.60547014 3.95868994 0.03996595
2.67428557 1.55841199 0.03852321
15.14805673 8.76030125 0.04322069
13.76148272 6.35950049 0.04165738
12.37550341 8.75973802 0.04170387
5.44701324 6.35907534 0.04098772
8.21924115 1.55823945 0.04013213
6.83342349 3.95851366 0.04320704
5.44707022 1.55821660 0.04211322
4.06079418 3.95829599 0.04194064
12.37602169 7.15802511 2.33420272
10.99040187 4.75772892 2.33464229
9.60386334 7.16034494 2.33529538
13.76544308 4.75842503 2.33599961
10.98936265 9.55830892 2.33536395
4.06203687 2.35872423 2.33596010
8.21988051 9.55917248 2.33125971
12.37957325 2.35819106 2.33590577
8.21511962 4.76037626 2.33832003
6.82995692 7.15563932 2.33891938
5.44541153 4.75907083 2.34189842
15.14979318 7.15361042 2.33891096
9.60470217 2.35762178 2.33368501
13.76154450 9.55745275 2.33517307
6.82918942 2.35889802 2.33699466
16.53427277 9.55239774 2.33978311
5.44901025 3.15401362 4.59386538
4.05926910 5.54988062 4.58569671
2.67668554 3.15269148 4.58717897
12.37331262 5.54862647 4.58032376
6.83628744 0.75414143 4.58414589
10.98866214 7.95052535 4.58366479
4.05961146 0.75047268 4.58186528
13.76119672 7.95476961 4.58178945
9.60316715 5.54585239 4.58716560
8.22179788 3.15222283 4.58471997
6.83044288 5.55311730 4.59672239
10.98712243 3.15132989 4.58752760
8.21777030 7.95403279 4.58230833
1.28555581 0.75224080 4.58044578
5.44775001 7.93962549 4.60500262
9.60384494 0.75433643 4.58346694
6.85074772 3.92628466 6.89261254
5.44606630 1.53355525 6.87885157
4.04322726 3.91828937 6.86535992
8.21821229 1.54403936 6.90269256
5.43765984 6.33876415 6.89767783
15.13901431 8.75604076 6.87992942
13.73628691 6.35228215 6.86046198
12.37059159 8.74645717 6.88099099
2.67089742 1.53624589 6.87944279
12.36661482 3.94110588 6.88101452
10.98935785 1.54246134 6.88283437
9.60089070 3.93654938 6.92001100
9.60324822 8.74067167 6.88198487
8.23118436 6.34448570 6.89312212
6.83929036 8.75119227 6.88133061
10.98677134 6.34269569 6.88372976
8.51519320 3.29566777 9.46321590
8.15853322 5.45616876 8.88017320
5.55699645 4.86783905 9.45911428
5.00820178 6.28620640 9.43888654
8.04679890 5.57284164 9.95163693
4.82436540 5.40932805 9.06142220
8.77109074 3.27990483 10.47313819
6.20677278 4.44739373 11.05650221
7.63699673 4.53495657 11.07502196
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4228353E+04 (-0.2539114E+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] -14305.965438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435430
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405790.21423999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12773074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00219098
eigenvalues EBANDS = 2475.62780241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.35311413 eV
energy without entropy = 4228.35092315 energy(sigma->0) = 4228.35238380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332342E+04 (-0.3926943E+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] -14305.965438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435430
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405790.21423999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12773074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00179237
eigenvalues EBANDS = -1856.71009433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.98876595 eV
energy without entropy = -103.98697359 energy(sigma->0) = -103.98816850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3218911E+03 (-0.3011925E+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] -14305.965438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435430
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405790.21423999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12773074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00543224
eigenvalues EBANDS = -2178.60837858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.87982560 eV
energy without entropy = -425.88525784 energy(sigma->0) = -425.88163635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8526978E+01 (-0.8412005E+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] -14305.965438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012017 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435430
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405790.21423999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12773074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088843
eigenvalues EBANDS = -2187.14081287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.40680369 eV
energy without entropy = -434.41769212 energy(sigma->0) = -434.41043317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.2923030E+00 (-0.2915621E+00)
number of electron 674.0000010 magnetization 69.7893108
augmentation part 188.6281370 magnetization 54.5801224
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14305.965438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10001E+02 rms(broyden)= 0.10000E+02
rms(prec ) = 0.10069E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435430
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405790.21423999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12773074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01097468
eigenvalues EBANDS = -2187.43320214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.69910671 eV
energy without entropy = -434.71008140 energy(sigma->0) = -434.70276494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.5606455E+02 (-0.1140686E+02)
number of electron 674.0000010 magnetization 66.5511337
augmentation part 198.5623723 magnetization 48.3722896
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.261695 electrons x Angstroem
Tr[quadrupol] -14296.025885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002004 eV
added-field ion interaction -0.201843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68830E+01 rms(broyden)= 0.68828E+01
rms(prec ) = 0.71232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44849079
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405038.33028759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.95916691
PAW double counting = 52095.48553443 -50386.79690491
entropy T*S EENTRO = 0.00189212
eigenvalues EBANDS = -2800.69579912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.63455539 eV
energy without entropy = -378.63644751 energy(sigma->0) = -378.63518610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.1763133E+03 (-0.2054147E+02)
number of electron 674.0000010 magnetization 64.1093324
augmentation part 191.7606607 magnetization 48.4869090
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.078584 electrons x Angstroem
Tr[quadrupol] -14316.145194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.277275 eV
added-field ion interaction -43.552388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10382E+02 rms(broyden)= 0.10382E+02
rms(prec ) = 0.12448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
1.3653 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.82267519
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405802.64861305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00128415
PAW double counting = 57082.35797005 -55417.79183844
entropy T*S EENTRO = 0.01034637
eigenvalues EBANDS = -2111.99305105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -554.94787480 eV
energy without entropy = -554.95822117 energy(sigma->0) = -554.95132359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.4583589E+02 (-0.1009515E+02)
number of electron 674.0000011 magnetization 62.4456352
augmentation part 198.2028045 magnetization 48.2992216
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.284959 electrons x Angstroem
Tr[quadrupol] -14314.602397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.315695 eV
added-field ion interaction 95.477556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85619E+01 rms(broyden)= 0.85609E+01
rms(prec ) = 0.10671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
1.6345 0.4390 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.81419793
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405407.03092166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35126786
PAW double counting = 60069.64829564 -58437.68889736
entropy T*S EENTRO = 0.00886106
eigenvalues EBANDS = -2570.50813626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.11198080 eV
energy without entropy = -509.12084187 energy(sigma->0) = -509.11493449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.1024462E+03 (-0.4874270E+01)
number of electron 674.0000010 magnetization 60.1259751
augmentation part 201.3811429 magnetization 50.1093866
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.259733 electrons x Angstroem
Tr[quadrupol] -14300.352027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046426 eV
added-field ion interaction -40.372819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49929E+01 rms(broyden)= 0.49917E+01
rms(prec ) = 0.68642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7821
1.9093 0.7483 0.3318 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.23309243
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405106.65907888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.28247423
PAW double counting = 61464.86340574 -59848.20353545
entropy T*S EENTRO = -0.02456684
eigenvalues EBANDS = -2619.45092576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.66578255 eV
energy without entropy = -406.64121571 energy(sigma->0) = -406.65759361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.1790816E+02 (-0.5073042E+01)
number of electron 674.0000011 magnetization 58.1125199
augmentation part 199.8165658 magnetization 43.6209293
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.664696 electrons x Angstroem
Tr[quadrupol] -14315.759346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081073 eV
added-field ion interaction 68.251906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58091E+01 rms(broyden)= 0.58089E+01
rms(prec ) = 0.75186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
2.1382 0.8194 0.3115 0.3115 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.82317069
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405402.06009303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52787015
PAW double counting = 61958.74354791 -60343.07605689
entropy T*S EENTRO = -0.02051468
eigenvalues EBANDS = -2448.80522270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.57394656 eV
energy without entropy = -424.55343188 energy(sigma->0) = -424.56710833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9619
total energy-change (2. order) : 0.4529258E+02 (-0.1211036E+01)
number of electron 674.0000010 magnetization 57.3678308
augmentation part 200.7247822 magnetization 42.5973967
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.150730 electrons x Angstroem
Tr[quadrupol] -14312.038512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction 1.682633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32855E+01 rms(broyden)= 0.32853E+01
rms(prec ) = 0.37540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8219 0.8277 0.8277 0.2728 0.2728 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33430556
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405420.33089691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52686264
PAW double counting = 62533.90435011 -60922.95477600
entropy T*S EENTRO = 0.01403675
eigenvalues EBANDS = -2317.06859666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.28136253 eV
energy without entropy = -379.29539928 energy(sigma->0) = -379.28604144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.4339738E+01 (-0.8045074E+00)
number of electron 674.0000011 magnetization 56.3013630
augmentation part 201.0202003 magnetization 40.3105184
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.350173 electrons x Angstroem
Tr[quadrupol] -14308.368536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003587 eV
added-field ion interaction 2.864278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25124E+01 rms(broyden)= 0.25123E+01
rms(prec ) = 0.31843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
1.8889 0.7726 0.7726 0.4799 0.2684 0.2684 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51302814
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405337.12348977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87845977
PAW double counting = 61779.19094259 -60157.60718754
entropy T*S EENTRO = 0.00198743
eigenvalues EBANDS = -2409.08871699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94162438 eV
energy without entropy = -374.94361181 energy(sigma->0) = -374.94228686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) :-0.6089429E+00 (-0.3039783E+00)
number of electron 674.0000010 magnetization 54.8824500
augmentation part 200.8739118 magnetization 39.0298226
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.216046 electrons x Angstroem
Tr[quadrupol] -14307.836453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 4.990190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16690E+01 rms(broyden)= 0.16690E+01
rms(prec ) = 0.18974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0060 0.7662 0.7662 0.6939 0.2698 0.2698 0.1237 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64116267
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405322.03201362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82165633
PAW double counting = 61864.33445801 -60242.32897258
entropy T*S EENTRO = -0.00719776
eigenvalues EBANDS = -2424.27301232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.55056728 eV
energy without entropy = -375.54336952 energy(sigma->0) = -375.54816802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1300318E+01 (-0.1423467E+00)
number of electron 674.0000010 magnetization 53.0256995
augmentation part 200.8213025 magnetization 36.6495103
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.039943 electrons x Angstroem
Tr[quadrupol] -14307.528432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -0.684241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
2.0402 0.8088 0.8088 0.5943 0.3601 0.2741 0.2741 0.1237 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96804970
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405328.23795016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68953134
PAW double counting = 62149.09501748 -60529.48286640
entropy T*S EENTRO = -0.00868071
eigenvalues EBANDS = -2409.16733851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.85088527 eV
energy without entropy = -376.84220456 energy(sigma->0) = -376.84799170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.5404146E+01 (-0.1254026E+00)
number of electron 674.0000010 magnetization 50.5623355
augmentation part 200.7845472 magnetization 33.9281438
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.104363 electrons x Angstroem
Tr[quadrupol] -14307.812542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -1.476409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E+01 rms(broyden)= 0.11819E+01
rms(prec ) = 0.14576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.0708 1.0151 1.0151 0.7177 0.6349 0.6349 0.2702 0.2702 0.1237 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17561023
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405344.69086328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54920191
PAW double counting = 62227.52856162 -60608.34170936
entropy T*S EENTRO = 0.00160944
eigenvalues EBANDS = -2393.77079356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25503100 eV
energy without entropy = -382.25664044 energy(sigma->0) = -382.25556748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.4770155E+01 (-0.2170876E+00)
number of electron 674.0000010 magnetization 47.7306939
augmentation part 200.4265816 magnetization 32.2992175
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.032482 electrons x Angstroem
Tr[quadrupol] -14308.802791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.459519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10843E+01 rms(broyden)= 0.10843E+01
rms(prec ) = 0.11883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.1063 1.2157 1.0420 1.0420 0.6425 0.6425 0.2708 0.2708 0.1237 0.2457
0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11182616
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405381.53340783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.70691060
PAW double counting = 62223.49621390 -60603.65222786
entropy T*S EENTRO = 0.01007568
eigenvalues EBANDS = -2361.45792832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.02518567 eV
energy without entropy = -387.03526135 energy(sigma->0) = -387.02854423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.4305050E+01 (-0.1278541E+00)
number of electron 674.0000010 magnetization 46.0721378
augmentation part 200.2471070 magnetization 31.1578949
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.115293 electrons x Angstroem
Tr[quadrupol] -14309.344784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 0.599059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70971E+00 rms(broyden)= 0.70968E+00
rms(prec ) = 0.73925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.0683 1.5444 0.9366 0.9366 0.6099 0.6099 0.4906 0.1237 0.2699 0.2699
0.1991 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25100755
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405403.32688845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.61662175
PAW double counting = 62196.85117070 -60576.44724628
entropy T*S EENTRO = 0.00374688
eigenvalues EBANDS = -2341.57200027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.33023614 eV
energy without entropy = -391.33398302 energy(sigma->0) = -391.33148510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.2353694E+01 (-0.4102481E-01)
number of electron 674.0000010 magnetization 43.2165063
augmentation part 200.2593391 magnetization 28.6717966
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.098726 electrons x Angstroem
Tr[quadrupol] -14309.113275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 0.218416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64339E+00 rms(broyden)= 0.64338E+00
rms(prec ) = 0.69079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.0325 2.0325 0.7174 0.7174 0.8125 0.8125 0.7656 0.3896 0.2695 0.2695
0.1237 0.1993 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87046897
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405395.44862404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09822167
PAW double counting = 62124.26675352 -60503.25655999
entropy T*S EENTRO = 0.00462441
eigenvalues EBANDS = -2350.51216705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.68393052 eV
energy without entropy = -393.68855493 energy(sigma->0) = -393.68547199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.3709296E+01 (-0.9710672E-01)
number of electron 674.0000010 magnetization 40.4191326
augmentation part 200.3002063 magnetization 26.9992650
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.102322 electrons x Angstroem
Tr[quadrupol] -14308.812382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -0.689505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67404E+00 rms(broyden)= 0.67403E+00
rms(prec ) = 0.74642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.1666 2.1666 0.8190 0.8190 0.8486 0.8486 0.6709 0.5044 0.1237 0.2701
0.2701 0.1993 0.2512 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96252642
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405385.24330594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.79719592
PAW double counting = 62009.54719679 -60387.49179373
entropy T*S EENTRO = -0.01053825
eigenvalues EBANDS = -2362.24785959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.39322639 eV
energy without entropy = -397.38268814 energy(sigma->0) = -397.38971364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.2426814E+01 (-0.7907385E-01)
number of electron 674.0000010 magnetization 39.1924197
augmentation part 200.2943152 magnetization 26.9738115
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.115363 electrons x Angstroem
Tr[quadrupol] -14308.987867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 3.008839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65260E+00 rms(broyden)= 0.65259E+00
rms(prec ) = 0.71070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.1934 2.1934 0.9744 0.9744 0.7919 0.7919 0.5656 0.5656 0.1237 0.2711
0.2711 0.3057 0.2728 0.1989 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66078693
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405384.00894025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.37013503
PAW double counting = 61934.07025119 -60311.18796783
entropy T*S EENTRO = -0.01904466
eigenvalues EBANDS = -2368.99861294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.82004055 eV
energy without entropy = -399.80099589 energy(sigma->0) = -399.81369233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.7708292E+00 (-0.1693022E-01)
number of electron 674.0000010 magnetization 34.2526033
augmentation part 200.2651338 magnetization 22.5996246
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.116289 electrons x Angstroem
Tr[quadrupol] -14309.243718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction 4.767793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61357E+00 rms(broyden)= 0.61357E+00
rms(prec ) = 0.66250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.6660 2.6660 1.4004 1.4004 0.7488 0.7488 0.7354 0.5810 0.5810 0.1237
0.2700 0.2700 0.3343 0.2428 0.1994 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41973516
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405386.38547197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87214157
PAW double counting = 61915.91854841 -60292.78545650
entropy T*S EENTRO = -0.02119570
eigenvalues EBANDS = -2368.90252274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.59086979 eV
energy without entropy = -400.56967409 energy(sigma->0) = -400.58380456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13018
total energy-change (2. order) :-0.3224496E+01 (-0.1518188E+00)
number of electron 674.0000010 magnetization 27.9876731
augmentation part 200.1472171 magnetization 18.0671727
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.125666 electrons x Angstroem
Tr[quadrupol] -14309.689722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction 5.152274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57197E+00 rms(broyden)= 0.57196E+00
rms(prec ) = 0.61915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
4.9794 2.2787 1.4670 1.4670 0.7598 0.7598 0.8408 0.5980 0.5980 0.4423
0.1237 0.2701 0.2701 0.2858 0.2438 0.1993 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80414969
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405392.40904793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.65037887
PAW double counting = 61831.39145531 -60207.41678790
entropy T*S EENTRO = -0.00603967
eigenvalues EBANDS = -2365.12282568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.81536533 eV
energy without entropy = -403.80932566 energy(sigma->0) = -403.81335211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13654
total energy-change (2. order) :-0.3456191E+01 (-0.1772853E+00)
number of electron 674.0000010 magnetization 23.3120379
augmentation part 200.0357156 magnetization 15.4927378
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.107253 electrons x Angstroem
Tr[quadrupol] -14310.037823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction 3.757341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58510E+00 rms(broyden)= 0.58509E+00
rms(prec ) = 0.64553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
7.3350 2.1964 1.5746 1.5746 0.9104 0.7838 0.7838 0.6321 0.6321 0.5320
0.1237 0.2701 0.2701 0.3252 0.2579 0.2393 0.1993 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.40934258
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405390.55699501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99828374
PAW double counting = 61722.87821620 -60098.20979256
entropy T*S EENTRO = -0.01592997
eigenvalues EBANDS = -2367.06803300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27155602 eV
energy without entropy = -407.25562605 energy(sigma->0) = -407.26624603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12645
total energy-change (2. order) :-0.2266605E+01 (-0.8908030E-01)
number of electron 674.0000010 magnetization 20.3228147
augmentation part 199.9775289 magnetization 14.4876810
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053389 electrons x Angstroem
Tr[quadrupol] -14310.081767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.711050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65523E+00 rms(broyden)= 0.65522E+00
rms(prec ) = 0.73816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
8.5093 2.2179 1.6286 1.6286 0.7948 0.7948 0.8749 0.6400 0.6400 0.5039
0.1237 0.2701 0.2701 0.3412 0.2872 0.2410 0.2208 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36330464
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405379.82883763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05843390
PAW double counting = 61655.39248570 -60030.72397242
entropy T*S EENTRO = -0.02421039
eigenvalues EBANDS = -2376.06871639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53816060 eV
energy without entropy = -409.51395021 energy(sigma->0) = -409.53009047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.8775854E+00 (-0.2539190E-01)
number of electron 674.0000010 magnetization 18.3942198
augmentation part 199.9550121 magnetization 13.9227128
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.031147 electrons x Angstroem
Tr[quadrupol] -14310.017152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.812363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63345E+00 rms(broyden)= 0.63344E+00
rms(prec ) = 0.70722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
8.9146 2.2270 1.6495 1.6495 0.7993 0.7993 0.8558 0.6474 0.6474 0.4683
0.1237 0.2701 0.2701 0.2964 0.2964 0.2433 0.2433 0.2017 0.2031 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46467242
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405370.78512189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15343254
PAW double counting = 61616.81650577 -59992.17645198
entropy T*S EENTRO = -0.02351074
eigenvalues EBANDS = -2384.15862416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41574603 eV
energy without entropy = -410.39223530 energy(sigma->0) = -410.40790912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.5917465E+00 (-0.8343612E-02)
number of electron 674.0000010 magnetization 17.2739058
augmentation part 199.9574028 magnetization 13.6593687
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018886 electrons x Angstroem
Tr[quadrupol] -14309.953192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.436226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61038E+00 rms(broyden)= 0.61038E+00
rms(prec ) = 0.67648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
9.0862 2.2207 1.6665 1.6665 0.7995 0.7995 0.8574 0.6514 0.6514 0.4815
0.2861 0.2861 0.2701 0.2701 0.1237 0.3141 0.2612 0.2384 0.1989 0.2065
0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08855376
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405364.02006167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50307971
PAW double counting = 61596.38177521 -59971.81441487
entropy T*S EENTRO = -0.02054715
eigenvalues EBANDS = -2390.41922956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00749258 eV
energy without entropy = -410.98694544 energy(sigma->0) = -411.00064353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.4411824E+00 (-0.2791013E-02)
number of electron 674.0000010 magnetization 15.3771469
augmentation part 199.9639622 magnetization 12.2555396
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.015115 electrons x Angstroem
Tr[quadrupol] -14309.916470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.304035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60170E+00 rms(broyden)= 0.60170E+00
rms(prec ) = 0.66363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
9.4005 2.1829 1.7194 1.7194 0.8846 0.7903 0.7903 0.7016 0.7016 0.6503
0.6503 0.5217 0.3657 0.2701 0.2701 0.1237 0.3027 0.2478 0.2385 0.1995
0.2050 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95636596
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405360.04684407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00720303
PAW double counting = 61593.77464360 -59969.37444268
entropy T*S EENTRO = -0.01617454
eigenvalues EBANDS = -2394.04277827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44867500 eV
energy without entropy = -411.43250045 energy(sigma->0) = -411.44328348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.4397921E+00 (-0.3853476E-02)
number of electron 674.0000010 magnetization 11.0955787
augmentation part 199.9765915 magnetization 8.7238534
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.007981 electrons x Angstroem
Tr[quadrupol] -14309.825671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.160524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58415E+00 rms(broyden)= 0.58415E+00
rms(prec ) = 0.64636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
10.4954 2.1383 1.8994 1.8994 1.1401 1.1401 0.8802 0.7863 0.7863 0.6511
0.6511 0.5031 0.5031 0.1237 0.2701 0.2701 0.3374 0.2886 0.2490 0.2388
0.1994 0.2051 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81285938
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405352.14823525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45122934
PAW double counting = 61606.37445402 -59982.48769880
entropy T*S EENTRO = -0.00244213
eigenvalues EBANDS = -2401.18198568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88846714 eV
energy without entropy = -411.88602501 energy(sigma->0) = -411.88765310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12499
total energy-change (2. order) :-0.5910334E+00 (-0.1213931E-01)
number of electron 674.0000010 magnetization 4.3761421
augmentation part 200.0266414 magnetization 2.7713268
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.013584 electrons x Angstroem
Tr[quadrupol] -14309.523047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.273226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45144E+00 rms(broyden)= 0.45143E+00
rms(prec ) = 0.51243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
14.1935 2.4809 2.4809 1.9283 1.0752 1.0752 0.7862 0.7862 0.8164 0.8164
0.7248 0.5899 0.5899 0.3813 0.2701 0.2701 0.1237 0.3130 0.2564 0.2517
0.2371 0.1994 0.2050 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92555817
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405332.27523669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64796327
PAW double counting = 61607.67594465 -59984.51805075
entropy T*S EENTRO = 0.01592414
eigenvalues EBANDS = -2420.24495532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47950055 eV
energy without entropy = -412.49542469 energy(sigma->0) = -412.48480860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14034
total energy-change (2. order) :-0.5119200E+00 (-0.2000023E-01)
number of electron 674.0000010 magnetization 4.4247266
augmentation part 200.1240832 magnetization 4.0125535
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.057674 electrons x Angstroem
Tr[quadrupol] -14308.984499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 0.815909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38410E+00 rms(broyden)= 0.38409E+00
rms(prec ) = 0.41183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
15.3079 2.5036 2.5036 1.8354 1.0880 1.0880 0.9203 0.9203 0.7847 0.7847
0.7000 0.5936 0.5936 0.4235 0.2701 0.2701 0.3409 0.1237 0.2879 0.2538
0.2364 0.1994 0.2062 0.2062 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46814914
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405293.77762725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74473768
PAW double counting = 61619.28312050 -59997.36676209
entropy T*S EENTRO = 0.00564439
eigenvalues EBANDS = -2457.64203487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99142050 eV
energy without entropy = -412.99706489 energy(sigma->0) = -412.99330196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.4506876E+00 (-0.6266256E-02)
number of electron 674.0000010 magnetization 5.9977692
augmentation part 200.1250809 magnetization 5.5084093
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.082451 electrons x Angstroem
Tr[quadrupol] -14308.819924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 1.658435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25947E+00 rms(broyden)= 0.25946E+00
rms(prec ) = 0.28237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
16.4406 2.4604 2.4604 1.8043 1.2642 1.2642 1.0032 1.0032 0.7775 0.7775
0.6254 0.6254 0.6848 0.5680 0.3878 0.2701 0.2701 0.1237 0.3141 0.2800
0.2447 0.2388 0.1994 0.2052 0.1640 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31057396
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405286.71620894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19964931
PAW double counting = 61649.86067833 -60028.27417730
entropy T*S EENTRO = 0.00213155
eigenvalues EBANDS = -2465.11810701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44210813 eV
energy without entropy = -413.44423967 energy(sigma->0) = -413.44281864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11417
total energy-change (2. order) :-0.7652769E+00 (-0.5904956E-02)
number of electron 674.0000010 magnetization 4.3719547
augmentation part 200.1139648 magnetization 3.4875112
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.108673 electrons x Angstroem
Tr[quadrupol] -14308.906477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction 6.076751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21642E+00 rms(broyden)= 0.21642E+00
rms(prec ) = 0.22969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
19.3976 2.4735 2.4735 1.8491 1.2653 1.2653 1.2286 1.2286 0.7772 0.7772
0.6572 0.6572 0.6173 0.6173 0.5050 0.2701 0.2701 0.1237 0.3573 0.3129
0.2681 0.2472 0.2374 0.1994 0.2050 0.1639 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.72874275
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405283.13318935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43555447
PAW double counting = 61683.20836811 -60061.76183894
entropy T*S EENTRO = 0.00635177
eigenvalues EBANDS = -2472.98472582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20738502 eV
energy without entropy = -414.21373679 energy(sigma->0) = -414.20950228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.8127828E+00 (-0.4475459E-02)
number of electron 674.0000010 magnetization 2.9781283
augmentation part 200.1451574 magnetization 2.3486901
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.119007 electrons x Angstroem
Tr[quadrupol] -14308.087205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 4.169112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17157E+00 rms(broyden)= 0.17157E+00
rms(prec ) = 0.18146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
21.3799 2.4579 2.4579 1.9748 1.5047 1.5047 1.1555 1.1555 0.7855 0.7855
0.6610 0.6610 0.6237 0.6237 0.5815 0.3910 0.2701 0.2701 0.1237 0.3388
0.3054 0.2693 0.2443 0.2379 0.1994 0.2051 0.1639 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.82103513
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405257.72586719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47188418
PAW double counting = 61678.02873930 -60056.70081958
entropy T*S EENTRO = 0.00316176
eigenvalues EBANDS = -2496.21165340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02016782 eV
energy without entropy = -415.02332958 energy(sigma->0) = -415.02122174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.4193126E+00 (-0.2772325E-02)
number of electron 674.0000010 magnetization 2.8507922
augmentation part 200.1602593 magnetization 2.4756978
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.128925 electrons x Angstroem
Tr[quadrupol] -14307.408425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 2.208561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13912E+00 rms(broyden)= 0.13912E+00
rms(prec ) = 0.14939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
21.7677 2.5755 2.5755 1.9625 1.5734 1.5734 1.1192 1.1192 0.7875 0.7875
0.6516 0.6516 0.6348 0.6348 0.6346 0.4461 0.3637 0.2701 0.2701 0.1237
0.3090 0.2719 0.2446 0.2387 0.2054 0.1995 0.2001 0.1640 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86041284
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405238.85313689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95973619
PAW double counting = 61669.58829854 -60048.19085911
entropy T*S EENTRO = 0.00009320
eigenvalues EBANDS = -2513.09737717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43948043 eV
energy without entropy = -415.43957363 energy(sigma->0) = -415.43951149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.1189275E+00 (-0.7810906E-03)
number of electron 674.0000010 magnetization 2.9790275
augmentation part 200.1574962 magnetization 2.6195673
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.129563 electrons x Angstroem
Tr[quadrupol] -14307.075945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 0.286637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92620E-01 rms(broyden)= 0.92618E-01
rms(prec ) = 0.96534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
21.8569 2.7586 2.7586 1.7820 1.6213 1.6213 1.1006 1.1006 0.7883 0.7883
0.7002 0.7002 0.6999 0.5985 0.5985 0.5162 0.4297 0.2701 0.2701 0.1237
0.3366 0.3075 0.2649 0.2474 0.2375 0.1994 0.2050 0.1639 0.1673 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93848371
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405232.79821509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83258249
PAW double counting = 61677.37822343 -60055.96301734
entropy T*S EENTRO = 0.00105867
eigenvalues EBANDS = -2517.24087578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55840792 eV
energy without entropy = -415.55946659 energy(sigma->0) = -415.55876081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10697
total energy-change (2. order) :-0.1896504E+00 (-0.6850377E-03)
number of electron 674.0000010 magnetization 2.4603578
augmentation part 200.1560166 magnetization 2.0594346
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.159951 electrons x Angstroem
Tr[quadrupol] -14307.104460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction 6.080698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91690E-01 rms(broyden)= 0.91687E-01
rms(prec ) = 0.99559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
22.3439 2.8985 2.8985 1.7185 1.7185 1.4970 1.1335 1.1335 0.7820 0.7820
0.8333 0.8333 0.6185 0.6185 0.6135 0.6135 0.5319 0.3595 0.2701 0.2701
0.1237 0.3104 0.2772 0.2731 0.2450 0.2381 0.1994 0.2051 0.1640 0.1679
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73228690
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405226.02066612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65201121
PAW double counting = 61699.21302612 -60077.89755984
entropy T*S EENTRO = 0.00051262
eigenvalues EBANDS = -2529.72102124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74805837 eV
energy without entropy = -415.74857099 energy(sigma->0) = -415.74822924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.8927313E-01 (-0.1365248E-02)
number of electron 674.0000010 magnetization 1.2151266
augmentation part 200.1681099 magnetization 0.9103249
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.193835 electrons x Angstroem
Tr[quadrupol] -14306.648186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction 10.260474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79851E-01 rms(broyden)= 0.79849E-01
rms(prec ) = 0.87522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
23.1570 2.7364 2.7364 2.0935 1.5276 1.5276 1.1765 1.1765 1.0202 1.0202
0.7786 0.7786 0.6281 0.6281 0.5926 0.5926 0.5746 0.4143 0.2701 0.2701
0.3529 0.1237 0.3064 0.2687 0.2567 0.2471 0.2379 0.1994 0.2051 0.1640
0.1677 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.91171295
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405208.22206402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52547187
PAW double counting = 61720.70022685 -60099.56522544
entropy T*S EENTRO = -0.00044307
eigenvalues EBANDS = -2551.48036262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83733150 eV
energy without entropy = -415.83688843 energy(sigma->0) = -415.83718381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) :-0.2747395E-01 (-0.1249878E-02)
number of electron 674.0000010 magnetization 0.3054637
augmentation part 200.1968689 magnetization 0.2490285
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.209739 electrons x Angstroem
Tr[quadrupol] -14306.035421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 11.728135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60218E-01 rms(broyden)= 0.60215E-01
rms(prec ) = 0.62920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
23.7338 2.8509 2.5899 2.5899 1.6671 1.6671 1.1905 1.1905 1.0871 1.0871
0.7823 0.7823 0.6339 0.6339 0.6419 0.6419 0.5379 0.5379 0.3763 0.2701
0.2701 0.1237 0.3265 0.3103 0.2693 0.2377 0.2469 0.2443 0.1994 0.2051
0.1640 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.37918595
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405187.22765297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42397208
PAW double counting = 61717.07919493 -60096.01065822
entropy T*S EENTRO = -0.00184226
eigenvalues EBANDS = -2573.80035695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86480545 eV
energy without entropy = -415.86296319 energy(sigma->0) = -415.86419137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1350098E+00 (-0.1074515E-02)
number of electron 674.0000010 magnetization 0.2791393
augmentation part 200.2051253 magnetization 0.3962918
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.209000 electrons x Angstroem
Tr[quadrupol] -14305.472737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction 11.686812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63442E-01 rms(broyden)= 0.63440E-01
rms(prec ) = 0.69450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
23.7710 2.9766 2.6914 2.6914 1.7870 1.7870 1.1870 1.1870 1.0996 1.0996
0.7830 0.7830 0.6961 0.6961 0.6232 0.6232 0.5068 0.5068 0.4970 0.3757
0.2701 0.2701 0.1237 0.3216 0.3037 0.2676 0.2461 0.2382 0.2418 0.1994
0.2051 0.1640 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.33787200
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405170.32204458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25183146
PAW double counting = 61704.87836942 -60083.67697197
entropy T*S EENTRO = -0.00106995
eigenvalues EBANDS = -2590.76115368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99981530 eV
energy without entropy = -415.99874536 energy(sigma->0) = -415.99945865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.7483367E-01 (-0.6477088E-03)
number of electron 674.0000010 magnetization 0.3658244
augmentation part 200.1981943 magnetization 0.4625829
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.206153 electrons x Angstroem
Tr[quadrupol] -14305.100593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction 10.912512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61347E-01 rms(broyden)= 0.61346E-01
rms(prec ) = 0.70045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
23.7950 3.7918 2.4077 2.4077 1.9008 1.9008 1.1824 1.1824 1.2489 0.9575
0.9575 0.7820 0.7820 0.6117 0.6117 0.6492 0.5884 0.5884 0.5311 0.3810
0.2701 0.2701 0.1237 0.3313 0.3066 0.2679 0.2484 0.2418 0.2392 0.1994
0.2051 0.2140 0.1640 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56360644
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405161.47851094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18885837
PAW double counting = 61706.74105772 -60085.42357345
entropy T*S EENTRO = -0.00105497
eigenvalues EBANDS = -2598.95838413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07464898 eV
energy without entropy = -416.07359401 energy(sigma->0) = -416.07429732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.1053064E-01 (-0.4978787E-03)
number of electron 674.0000010 magnetization 0.3142370
augmentation part 200.1913032 magnetization 0.3661417
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.205471 electrons x Angstroem
Tr[quadrupol] -14304.817523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 10.263389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47715E-01 rms(broyden)= 0.47715E-01
rms(prec ) = 0.53331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
23.8635 4.7484 2.4260 2.4260 2.1165 1.5371 1.5371 1.1797 1.1797 0.9788
0.9788 0.7797 0.7797 0.6283 0.6283 0.6530 0.5981 0.5981 0.5288 0.4413
0.3670 0.2701 0.2701 0.1237 0.3208 0.3017 0.2678 0.2378 0.2448 0.2448
0.1994 0.2051 0.1640 0.1679 0.1679 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.91449113
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405154.94209114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18574924
PAW double counting = 61713.35173360 -60091.98782055
entropy T*S EENTRO = -0.00102518
eigenvalues EBANDS = -2604.89956870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08517961 eV
energy without entropy = -416.08415443 energy(sigma->0) = -416.08483789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.2522075E-01 (-0.2780093E-03)
number of electron 674.0000010 magnetization 0.2487341
augmentation part 200.1896005 magnetization 0.2901156
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.203585 electrons x Angstroem
Tr[quadrupol] -14304.605326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001213 eV
added-field ion interaction 9.561764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35355E-01 rms(broyden)= 0.35354E-01
rms(prec ) = 0.37028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
23.9110 5.4472 2.5803 2.5803 2.0629 1.5706 1.5706 1.1862 1.1862 1.0907
1.0907 0.7807 0.7807 0.7155 0.6225 0.6225 0.5934 0.5934 0.5799 0.5799
0.3822 0.2701 0.2701 0.1237 0.3411 0.3106 0.2982 0.2673 0.2466 0.2382
0.2420 0.1994 0.2051 0.1640 0.1678 0.1678 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.21288905
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405149.74803697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15229987
PAW double counting = 61716.82740265 -60095.46330171
entropy T*S EENTRO = -0.00103248
eigenvalues EBANDS = -2609.38397276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11040036 eV
energy without entropy = -416.10936788 energy(sigma->0) = -416.11005620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.5654302E-01 (-0.2358200E-03)
number of electron 674.0000010 magnetization 0.2257038
augmentation part 200.1887388 magnetization 0.2587171
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.194946 electrons x Angstroem
Tr[quadrupol] -14304.451819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001112 eV
added-field ion interaction 8.574357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31100E-01 rms(broyden)= 0.31100E-01
rms(prec ) = 0.32508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
23.9265 6.0165 2.6942 2.6942 2.1127 1.6173 1.6173 1.1886 1.1886 1.1678
1.1678 0.7817 0.7817 0.6924 0.6796 0.6796 0.6130 0.6130 0.5757 0.5757
0.4092 0.3714 0.2701 0.2701 0.1237 0.3265 0.3061 0.2690 0.2690 0.2377
0.2438 0.2438 0.1994 0.2051 0.1640 0.1686 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22558276
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405146.35393034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09047418
PAW double counting = 61713.51522230 -60092.11551986
entropy T*S EENTRO = -0.00093164
eigenvalues EBANDS = -2611.82119276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16694338 eV
energy without entropy = -416.16601174 energy(sigma->0) = -416.16663284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.7673633E-01 (-0.3681083E-03)
number of electron 674.0000010 magnetization 0.0824936
augmentation part 200.1862552 magnetization 0.0926073
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.178078 electrons x Angstroem
Tr[quadrupol] -14304.301378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000928 eV
added-field ion interaction 7.301112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23312E-01 rms(broyden)= 0.23311E-01
rms(prec ) = 0.25771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
23.9982 7.3265 2.8572 2.8572 2.4388 1.6629 1.6629 1.1894 1.1894 1.2468
1.2468 0.7817 0.7817 0.8310 0.8310 0.6117 0.6117 0.5894 0.5894 0.5892
0.5892 0.3908 0.2701 0.2701 0.3553 0.1237 0.3178 0.3038 0.2680 0.2511
0.2460 0.2377 0.2412 0.1994 0.2051 0.1640 0.1685 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95252149
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405143.54489023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01411211
PAW double counting = 61709.44506110 -60088.00434484
entropy T*S EENTRO = -0.00075034
eigenvalues EBANDS = -2613.39874098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24367971 eV
energy without entropy = -416.24292937 energy(sigma->0) = -416.24342960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.1094839E+00 (-0.4868541E-03)
number of electron 674.0000010 magnetization -0.0134750
augmentation part 200.1866569 magnetization 0.0036922
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.157327 electrons x Angstroem
Tr[quadrupol] -14304.175792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction 5.980950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20295E-01 rms(broyden)= 0.20294E-01
rms(prec ) = 0.24195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
23.9785 8.9923 2.8902 2.8902 2.6968 1.7506 1.7506 1.1882 1.1882 1.2407
1.2407 0.7814 0.7814 0.8791 0.8791 0.6156 0.6156 0.6147 0.6147 0.5937
0.5937 0.4232 0.3711 0.2701 0.2701 0.1237 0.3420 0.3093 0.3038 0.2676
0.2487 0.2460 0.2381 0.2398 0.1994 0.2051 0.1640 0.1685 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63256356
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405141.04586889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89768988
PAW double counting = 61707.90181152 -60086.48431422
entropy T*S EENTRO = -0.00066379
eigenvalues EBANDS = -2614.54773371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35316366 eV
energy without entropy = -416.35249986 energy(sigma->0) = -416.35294239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11530
total energy-change (2. order) :-0.9379113E-01 (-0.2202227E-03)
number of electron 674.0000010 magnetization -0.0167414
augmentation part 200.1869118 magnetization 0.0053548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.143746 electrons x Angstroem
Tr[quadrupol] -14304.141084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction 5.464649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11224E-01 rms(broyden)= 0.11223E-01
rms(prec ) = 0.12593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
23.8471 10.1101 2.8319 2.8319 2.8451 1.7783 1.7783 1.1877 1.1877 1.2737
1.2737 0.9945 0.7814 0.7814 0.8088 0.8088 0.6110 0.6110 0.6515 0.5911
0.5911 0.5342 0.3864 0.3709 0.2701 0.2701 0.1237 0.3246 0.3068 0.2998
0.2678 0.2468 0.2458 0.2378 0.2393 0.1994 0.2051 0.1640 0.1685 0.1676
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.11638253
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405140.19269232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79917419
PAW double counting = 61706.55969901 -60085.16761675
entropy T*S EENTRO = -0.00056914
eigenvalues EBANDS = -2614.85468430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44695479 eV
energy without entropy = -416.44638565 energy(sigma->0) = -416.44676507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.2922841E-01 (-0.4709131E-04)
number of electron 674.0000010 magnetization -0.0183225
augmentation part 200.1860024 magnetization -0.0001742
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.135852 electrons x Angstroem
Tr[quadrupol] -14304.134669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 4.759207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79535E-02 rms(broyden)= 0.79530E-02
rms(prec ) = 0.85342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
23.8523 10.6480 2.8951 2.8951 2.6062 1.8094 1.8094 1.1879 1.1879 1.3470
1.3470 1.0600 0.7815 0.7815 0.8777 0.8777 0.6076 0.6076 0.6370 0.5984
0.5984 0.5313 0.4526 0.4024 0.2701 0.2701 0.3602 0.1237 0.3203 0.3084
0.2908 0.2674 0.2463 0.2463 0.2380 0.2391 0.1994 0.2051 0.1640 0.1685
0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41100450
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405140.77474422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77325948
PAW double counting = 61705.33743982 -60083.94995122
entropy T*S EENTRO = -0.00063256
eigenvalues EBANDS = -2613.56591098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47618319 eV
energy without entropy = -416.47555063 energy(sigma->0) = -416.47597234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) :-0.1280458E-01 (-0.1974289E-04)
number of electron 674.0000010 magnetization -0.0523910
augmentation part 200.1850213 magnetization -0.0360904
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.131467 electrons x Angstroem
Tr[quadrupol] -14304.143979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction 4.605581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54405E-02 rms(broyden)= 0.54402E-02
rms(prec ) = 0.56933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
23.9880 11.2031 3.1712 3.1712 2.2821 2.2821 1.5282 1.5282 1.1876 1.1876
1.2318 1.1465 1.1465 0.7815 0.7815 0.7821 0.6113 0.6113 0.6079 0.6079
0.6674 0.6532 0.6010 0.4004 0.3705 0.2701 0.2701 0.1237 0.3333 0.3089
0.3029 0.2717 0.2671 0.1994 0.2051 0.2467 0.2455 0.2377 0.2394 0.1640
0.1685 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25741342
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405141.28769614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76383331
PAW double counting = 61704.55012088 -60083.16110440
entropy T*S EENTRO = -0.00070690
eigenvalues EBANDS = -2612.90419993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48898777 eV
energy without entropy = -416.48828087 energy(sigma->0) = -416.48875214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9731
total energy-change (2. order) :-0.8314915E-02 (-0.1611465E-04)
number of electron 674.0000010 magnetization -0.0612583
augmentation part 200.1844465 magnetization -0.0395221
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.126972 electrons x Angstroem
Tr[quadrupol] -14304.149459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 4.448136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48823E-02 rms(broyden)= 0.48821E-02
rms(prec ) = 0.52596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
24.0612 11.4872 3.2883 3.2883 2.4059 2.4059 1.6078 1.6078 1.1876 1.1876
1.2085 1.2085 1.1359 0.7815 0.7815 0.7836 0.7836 0.6126 0.6126 0.5991
0.5991 0.6468 0.5899 0.5009 0.3951 0.3671 0.2701 0.2701 0.1237 0.3275
0.3101 0.3027 0.1994 0.2051 0.2680 0.2645 0.2459 0.2459 0.2380 0.2390
0.1640 0.1685 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10000190
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405141.69714678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75843743
PAW double counting = 61703.53353277 -60082.13763304
entropy T*S EENTRO = -0.00076792
eigenvalues EBANDS = -2612.34707904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49730269 eV
energy without entropy = -416.49653477 energy(sigma->0) = -416.49704672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8459
total energy-change (2. order) :-0.2111031E-02 (-0.5128788E-05)
number of electron 674.0000010 magnetization -0.0522583
augmentation part 200.1841419 magnetization -0.0302183
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.123641 electrons x Angstroem
Tr[quadrupol] -14304.140585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 3.962544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40022E-02 rms(broyden)= 0.40020E-02
rms(prec ) = 0.43727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
23.8044 11.6445 2.7002 2.7002 1.8903 1.8903 1.5494 1.5494 1.0707 1.0707
1.0751 1.0751 0.7842 0.7180 0.7180 0.6122 0.6122 0.6080 0.5073 0.4061
0.3578 0.3578 0.3566 0.1640 0.1681 0.1681 0.1673 0.2022 0.2022 0.3060
0.3060 0.3134 0.2737 0.2737 0.2707 0.2608 0.2297 0.2473 0.2438 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61443492
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405142.15861091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75950752
PAW double counting = 61702.92043363 -60081.51577810
entropy T*S EENTRO = -0.00075638
eigenvalues EBANDS = -2611.41199637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49941372 eV
energy without entropy = -416.49865734 energy(sigma->0) = -416.49916159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7695
total energy-change (2. order) :-0.9381913E-03 (-0.2801734E-05)
number of electron 674.0000010 magnetization -0.0441021
augmentation part 200.1838833 magnetization -0.0256268
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.121537 electrons x Angstroem
Tr[quadrupol] -14304.151592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction 3.895109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30209E-02 rms(broyden)= 0.30207E-02
rms(prec ) = 0.31555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
23.7963 11.7321 2.7378 2.7378 1.8621 1.8621 1.6749 1.6749 1.0682 1.0682
1.0776 1.0776 0.9216 0.7218 0.7218 0.6555 0.6003 0.6003 0.5284 0.4488
0.4118 0.3899 0.3738 0.1640 0.1682 0.1682 0.1674 0.3330 0.2032 0.2032
0.2634 0.2634 0.3130 0.2998 0.2844 0.2238 0.2689 0.2388 0.2438 0.2468
0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54701429
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405142.67458098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76245801
PAW double counting = 61702.57296721 -60081.15946053
entropy T*S EENTRO = -0.00073224
eigenvalues EBANDS = -2610.84136965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50035191 eV
energy without entropy = -416.49961967 energy(sigma->0) = -416.50010783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6754
total energy-change (2. order) :-0.4207245E-03 (-0.1128270E-05)
number of electron 674.0000010 magnetization -0.0261038
augmentation part 200.1838861 magnetization -0.0103273
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.119721 electrons x Angstroem
Tr[quadrupol] -14304.141817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 3.479700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24926E-02 rms(broyden)= 0.24924E-02
rms(prec ) = 0.26488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
23.7934 11.8170 3.1809 2.5241 1.9057 1.9057 1.8029 1.8029 1.0867 1.0867
1.2291 1.0466 1.0466 0.7353 0.7353 0.6967 0.5944 0.5944 0.6138 0.4963
0.4113 0.3803 0.3803 0.3582 0.1640 0.1681 0.1681 0.1674 0.3294 0.2783
0.2783 0.3100 0.2031 0.2031 0.2209 0.2875 0.2689 0.2689 0.2387 0.2439
0.2439 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13161808
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405143.06107065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76411014
PAW double counting = 61702.74834032 -60081.33419030
entropy T*S EENTRO = -0.00070801
eigenvalues EBANDS = -2610.04222420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50077264 eV
energy without entropy = -416.50006463 energy(sigma->0) = -416.50053663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6901
total energy-change (2. order) :-0.4883129E-03 (-0.1145319E-05)
number of electron 674.0000010 magnetization -0.0096499
augmentation part 200.1838721 magnetization 0.0008123
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.117458 electrons x Angstroem
Tr[quadrupol] -14304.119438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 2.713011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16899E-02 rms(broyden)= 0.16896E-02
rms(prec ) = 0.18121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
23.7862 11.9122 3.6329 2.4624 2.0626 2.0626 1.7755 1.7755 1.1042 1.1042
1.3284 1.0653 1.0653 0.7365 0.7365 0.7123 0.7123 0.5967 0.5967 0.5351
0.4948 0.4113 0.3753 0.3753 0.3464 0.3265 0.2807 0.2807 0.1640 0.1680
0.1680 0.1675 0.2022 0.2022 0.3084 0.2875 0.2242 0.2667 0.2690 0.2487
0.2386 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36494488
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405143.68695724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76646881
PAW double counting = 61703.18385751 -60081.77203994
entropy T*S EENTRO = -0.00071214
eigenvalues EBANDS = -2608.65017480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50126095 eV
energy without entropy = -416.50054880 energy(sigma->0) = -416.50102357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.2939566E-03 (-0.6990959E-06)
number of electron 674.0000010 magnetization -0.0012278
augmentation part 200.1836478 magnetization 0.0046678
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.116427 electrons x Angstroem
Tr[quadrupol] -14304.091796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 1.994463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95871E-03 rms(broyden)= 0.95819E-03
rms(prec ) = 0.10009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
23.7886 11.9518 3.8783 2.4490 2.0920 2.0920 1.7945 1.7945 1.3610 1.1042
1.1042 1.0811 1.0811 0.8274 0.8274 0.7165 0.7165 0.5982 0.5982 0.5405
0.5355 0.3905 0.3905 0.4043 0.3698 0.3333 0.3266 0.2754 0.2754 0.1640
0.1679 0.1679 0.1676 0.2022 0.2022 0.3085 0.2894 0.2245 0.2685 0.2669
0.2485 0.2386 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64640390
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.08982887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76803411
PAW double counting = 61703.40381391 -60081.99337774
entropy T*S EENTRO = -0.00070894
eigenvalues EBANDS = -2607.52924325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50155490 eV
energy without entropy = -416.50084596 energy(sigma->0) = -416.50131859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6069
total energy-change (2. order) :-0.2507545E-03 (-0.4121315E-06)
number of electron 674.0000010 magnetization 0.0041487
augmentation part 200.1834451 magnetization 0.0075133
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.114282 electrons x Angstroem
Tr[quadrupol] -14304.320163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 6.390417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13396E-02 rms(broyden)= 0.13392E-02
rms(prec ) = 0.18817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
16.5566 12.0083 3.9623 2.3101 2.0000 2.0000 1.3273 1.3273 1.1803 0.9400
0.9400 0.9279 0.9279 0.7860 0.6587 0.6587 0.5949 0.5203 0.5203 0.0698
0.4705 0.3880 0.3759 0.1639 0.1678 0.1678 0.1686 0.2045 0.3428 0.3253
0.3253 0.3131 0.2959 0.2292 0.2715 0.2675 0.2390 0.2476 0.2461 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04237242
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.30320709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76873302
PAW double counting = 61703.43173555 -60082.02183382
entropy T*S EENTRO = -0.00072253
eigenvalues EBANDS = -2611.71223520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50180566 eV
energy without entropy = -416.50108313 energy(sigma->0) = -416.50156482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5221
total energy-change (2. order) :-0.1961381E-03 (-0.2960903E-06)
number of electron 674.0000010 magnetization 0.0048570
augmentation part 200.1833723 magnetization 0.0063281
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.112877 electrons x Angstroem
Tr[quadrupol] -14304.425476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 8.332573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11292E-02 rms(broyden)= 0.11288E-02
rms(prec ) = 0.16241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
16.7343 12.0158 4.1871 2.1880 2.0498 2.0498 1.4122 1.4122 1.1763 0.9288
0.9288 1.0083 1.0083 0.7856 0.6717 0.6717 0.5909 0.0702 0.5537 0.5105
0.5105 0.4575 0.3809 0.3687 0.3687 0.1639 0.1676 0.1676 0.1686 0.2047
0.3278 0.3278 0.3109 0.2961 0.2289 0.2716 0.2677 0.2389 0.2479 0.2446
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.98453795
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.47655637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76943416
PAW double counting = 61703.36435952 -60081.95406276
entropy T*S EENTRO = -0.00072207
eigenvalues EBANDS = -2613.48234421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50200180 eV
energy without entropy = -416.50127972 energy(sigma->0) = -416.50176111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5020
total energy-change (2. order) :-0.2335781E-03 (-0.1773007E-06)
number of electron 674.0000010 magnetization -0.0016877
augmentation part 200.1833688 magnetization -0.0007707
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.112445 electrons x Angstroem
Tr[quadrupol] -14304.478520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction 9.307106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51816E-03 rms(broyden)= 0.51720E-03
rms(prec ) = 0.55002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
16.6250 12.0315 4.2959 2.2607 2.2607 1.8581 1.8581 1.1747 1.1747 1.2051
0.9947 0.9947 0.8647 0.8647 0.7797 0.6917 0.6917 0.6201 0.5341 0.5341
0.0362 0.4579 0.3983 0.3734 0.3605 0.1639 0.1675 0.1675 0.1686 0.2046
0.3409 0.3275 0.3110 0.2978 0.2284 0.2765 0.2713 0.2653 0.2390 0.2485
0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.95907356
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.57766076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76959346
PAW double counting = 61703.29298830 -60081.88268236
entropy T*S EENTRO = -0.00071726
eigenvalues EBANDS = -2614.35618230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50223538 eV
energy without entropy = -416.50151812 energy(sigma->0) = -416.50199629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5857
total energy-change (2. order) :-0.5635610E-03 (-0.2681302E-06)
number of electron 674.0000010 magnetization -0.0038906
augmentation part 200.1835017 magnetization -0.0019853
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.112897 electrons x Angstroem
Tr[quadrupol] -14304.476405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 9.344507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15813E-02 rms(broyden)= 0.15809E-02
rms(prec ) = 0.22918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
16.8052 12.0335 4.3503 2.4599 1.9949 1.9949 1.8977 1.3427 1.3427 1.1969
0.9228 0.9228 0.9405 0.9405 0.7804 0.6826 0.6826 0.0229 0.6271 0.5778
0.5778 0.4911 0.4252 0.4019 0.3747 0.3535 0.1638 0.1675 0.1675 0.1686
0.2047 0.3317 0.3105 0.3175 0.2979 0.2258 0.2718 0.2699 0.2579 0.2390
0.2479 0.2453 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99647225
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.58695631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76876312
PAW double counting = 61703.17093549 -60081.76133807
entropy T*S EENTRO = -0.00070902
eigenvalues EBANDS = -2614.38331838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50279894 eV
energy without entropy = -416.50208991 energy(sigma->0) = -416.50256260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3001
total energy-change (2. order) :-0.1599553E-03 (-0.3279351E-07)
number of electron 674.0000010 magnetization -0.0040304
augmentation part 200.1835315 magnetization -0.0016874
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.112880 electrons x Angstroem
Tr[quadrupol] -14304.456138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 9.006348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10452E-02 rms(broyden)= 0.10448E-02
rms(prec ) = 0.14851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
16.8585 12.0413 4.5951 2.8007 2.1494 2.1494 1.7058 1.3099 1.3099 0.9492
0.9492 1.1769 1.0662 1.0662 0.7052 0.7052 0.7756 0.7334 0.6334 0.0254
0.5268 0.5268 0.4885 0.4014 0.4014 0.3749 0.3503 0.1639 0.1675 0.1675
0.1686 0.2046 0.3279 0.3094 0.3178 0.2981 0.2246 0.2717 0.2698 0.2581
0.2390 0.2476 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.65831247
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.57014874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76841464
PAW double counting = 61703.14775574 -60081.73827489
entropy T*S EENTRO = -0.00071091
eigenvalues EBANDS = -2614.06165918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50295889 eV
energy without entropy = -416.50224798 energy(sigma->0) = -416.50272192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3436
total energy-change (2. order) :-0.2240025E-03 (-0.5811661E-07)
number of electron 674.0000010 magnetization -0.0004234
augmentation part 200.1835145 magnetization 0.0016481
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.112738 electrons x Angstroem
Tr[quadrupol] -14304.435577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 8.658641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55967E-03 rms(broyden)= 0.55884E-03
rms(prec ) = 0.70571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
11.7234 7.3456 4.1875 2.4838 2.4838 1.8028 1.0591 1.0591 1.2674 1.2674
1.0658 1.0658 1.0827 0.7128 0.7128 0.7013 0.7013 0.0066 0.5936 0.4939
0.4939 0.4130 0.3868 0.1639 0.1673 0.1673 0.1685 0.3511 0.3511 0.3234
0.3121 0.2971 0.2971 0.2236 0.2694 0.2587 0.2372 0.2386 0.2528 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31060649
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.59907418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76821503
PAW double counting = 61703.12024194 -60081.71066639
entropy T*S EENTRO = -0.00071204
eigenvalues EBANDS = -2613.68514574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50318289 eV
energy without entropy = -416.50247086 energy(sigma->0) = -416.50294555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1878097E-03 (-0.5258537E-07)
number of electron 674.0000010 magnetization -0.0015724
augmentation part 200.1834660 magnetization -0.0006919
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.112813 electrons x Angstroem
Tr[quadrupol] -14304.399314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 7.991195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61630E-03 rms(broyden)= 0.61557E-03
rms(prec ) = 0.86227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
11.7342 7.2351 5.1438 3.0479 2.2307 1.9032 1.0661 1.0661 1.3475 1.3475
1.1623 1.0623 1.0623 0.7014 0.7014 0.7124 0.7124 0.6522 0.0062 0.5227
0.5227 0.4160 0.3973 0.3857 0.1639 0.1672 0.1672 0.1685 0.3503 0.3503
0.3228 0.3103 0.2971 0.2971 0.2236 0.2693 0.2589 0.2371 0.2386 0.2466
0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.64316087
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.65789144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76833665
PAW double counting = 61703.11649510 -60081.70665955
entropy T*S EENTRO = -0.00071428
eigenvalues EBANDS = -2612.95945004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50337070 eV
energy without entropy = -416.50265643 energy(sigma->0) = -416.50313261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2217056E-03 (-0.1410774E-06)
number of electron 674.0000010 magnetization -0.0006529
augmentation part 200.1834698 magnetization 0.0002480
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.112938 electrons x Angstroem
Tr[quadrupol] -14304.361388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 7.326142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32222E-03 rms(broyden)= 0.32081E-03
rms(prec ) = 0.42100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
11.7483 6.6884 6.6884 3.3291 2.0885 2.0885 1.0633 1.0633 1.3908 1.3908
1.1817 1.0785 1.0785 0.8126 0.7161 0.7161 0.6675 0.6675 0.0061 0.6298
0.5132 0.5132 0.4119 0.3828 0.1639 0.1673 0.1673 0.1685 0.3510 0.3510
0.3476 0.3235 0.3168 0.2964 0.2964 0.2226 0.2694 0.2586 0.2369 0.2387
0.2465 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.97810616
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.66728614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76809357
PAW double counting = 61703.08991157 -60081.67990299
entropy T*S EENTRO = -0.00071408
eigenvalues EBANDS = -2612.28515248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50359241 eV
energy without entropy = -416.50287833 energy(sigma->0) = -416.50335438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3562
total energy-change (2. order) :-0.1153613E-03 (-0.7128575E-07)
number of electron 674.0000010 magnetization -0.0009574
augmentation part 200.1834461 magnetization -0.0004030
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.113132 electrons x Angstroem
Tr[quadrupol] -14304.324743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 6.663609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24441E-03 rms(broyden)= 0.24256E-03
rms(prec ) = 0.31851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
11.8815 7.1922 7.1922 3.3923 2.2281 2.2281 1.5370 1.0604 1.0604 1.3716
1.1932 1.0906 1.0906 0.7863 0.7863 0.7769 0.6820 0.6820 0.7046 0.0067
0.5184 0.5184 0.4129 0.3980 0.3881 0.1639 0.1672 0.1672 0.1685 0.3479
0.3479 0.3484 0.2214 0.3178 0.3071 0.2919 0.2983 0.2317 0.2689 0.2388
0.2571 0.2521 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31557244
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.66719928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76802154
PAW double counting = 61703.10820870 -60081.69814192
entropy T*S EENTRO = -0.00071594
eigenvalues EBANDS = -2611.62280529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50370777 eV
energy without entropy = -416.50299184 energy(sigma->0) = -416.50346913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.8141575E-04 (-0.7501489E-07)
number of electron 674.0000010 magnetization -0.0005775
augmentation part 200.1834396 magnetization -0.0000860
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.113704 electrons x Angstroem
Tr[quadrupol] -14304.116892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 2.626306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45260E-03 rms(broyden)= 0.45160E-03
rms(prec ) = 0.65162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
11.9624 7.4548 7.4548 3.6236 2.2407 2.2407 1.8964 1.0962 1.0962 1.2237
1.2237 1.0808 1.0808 1.0395 0.7985 0.7255 0.7255 0.0027 0.6703 0.6703
0.6309 0.5250 0.5250 0.4113 0.3878 0.1639 0.1672 0.1672 0.1684 0.2065
0.3595 0.3477 0.3477 0.3278 0.3134 0.3008 0.3008 0.2307 0.2388 0.2444
0.2498 0.2522 0.2661 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27826589
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.67193943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76796556
PAW double counting = 61703.10947538 -60081.69941331
entropy T*S EENTRO = -0.00071400
eigenvalues EBANDS = -2607.58078126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50378919 eV
energy without entropy = -416.50307519 energy(sigma->0) = -416.50355119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3422
total energy-change (2. order) :-0.4467282E-04 (-0.5590435E-07)
number of electron 674.0000010 magnetization -0.0005893
augmentation part 200.1834091 magnetization -0.0002661
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.113529 electrons x Angstroem
Tr[quadrupol] -14304.029923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction 0.928623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13673E-03 rms(broyden)= 0.13333E-03
rms(prec ) = 0.18398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
11.9884 6.7530 3.4229 2.9604 2.2383 1.7025 1.7025 1.7154 1.0357 1.0357
1.1140 1.1140 0.9462 0.9462 0.7856 0.0102 0.6518 0.6034 0.5262 0.5262
0.5646 0.4935 0.3911 0.3808 0.1666 0.1666 0.1686 0.1951 0.3484 0.3393
0.3258 0.3090 0.2976 0.2292 0.2393 0.2417 0.2556 0.2532 0.2722 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58058408
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.66597582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76792750
PAW double counting = 61703.11618180 -60081.70602048
entropy T*S EENTRO = -0.00071737
eigenvalues EBANDS = -2605.88916556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50383386 eV
energy without entropy = -416.50311649 energy(sigma->0) = -416.50359474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3170
total energy-change (2. order) :-0.2578746E-04 (-0.4529752E-07)
number of electron 674.0000010 magnetization -0.0009828
augmentation part 200.1833936 magnetization -0.0007586
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.113312 electrons x Angstroem
Tr[quadrupol] -14304.012609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 0.588769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27245E-03 rms(broyden)= 0.27079E-03
rms(prec ) = 0.39546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
12.0330 6.7935 3.7755 3.0885 2.2299 1.7846 1.7846 1.4574 1.0638 1.0638
1.2279 1.0151 1.0151 0.9553 0.8983 0.0100 0.6623 0.6162 0.5973 0.5296
0.5296 0.4979 0.4133 0.3907 0.1665 0.1665 0.1685 0.1940 0.3657 0.2087
0.3340 0.3340 0.3279 0.3047 0.2902 0.2361 0.2394 0.2529 0.2535 0.2730
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24073116
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.67434902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76795008
PAW double counting = 61703.11853814 -60081.70844603
entropy T*S EENTRO = -0.00071722
eigenvalues EBANDS = -2605.54091874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50385965 eV
energy without entropy = -416.50314242 energy(sigma->0) = -416.50362057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.5590846E-05 (-0.1127397E-07)
number of electron 674.0000010 magnetization -0.0009828
augmentation part 200.1833936 magnetization -0.0007586
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.113310 electrons x Angstroem
Tr[quadrupol] -14304.012457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 0.588755 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24071700
Ewald energy TEWEN = 355301.34271867
-Hartree energ DENC = -405144.66810747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76791488
PAW double counting = 61703.12009020 -60081.71003201
entropy T*S EENTRO = -0.00071702
eigenvalues EBANDS = -2605.54708280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50386524 eV
energy without entropy = -416.50314822 energy(sigma->0) = -416.50362623
--------------------------------------------------------------------------------------------------------
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 -73.9775 2 -73.9704 3 -73.9735 4 -73.9725 5 -73.9673
6 -73.9581 7 -73.9646 8 -73.9668 9 -73.9740 10 -73.9687
11 -73.9778 12 -73.9614 13 -73.9738 14 -73.9757 15 -73.9751
16 -73.9706 17 -74.5034 18 -74.5012 19 -74.4930 20 -74.4877
21 -74.4973 22 -74.4916 23 -74.4799 24 -74.5001 25 -74.4847
26 -74.4907 27 -74.4912 28 -74.4914 29 -74.5027 30 -74.5030
31 -74.4962 32 -74.4887 33 -74.4922 34 -74.4751 35 -74.5106
36 -74.5010 37 -74.4927 38 -74.4914 39 -74.4973 40 -74.5012
41 -74.4754 42 -74.4721 43 -74.4730 44 -74.4796 45 -74.4685
46 -74.4916 47 -74.5396 48 -74.4836 49 -73.9400 50 -73.9812
51 -73.9701 52 -73.9787 53 -74.1243 54 -73.9558 55 -73.9675
56 -73.9882 57 -73.9887 58 -73.9697 59 -73.9814 60 -73.9617
61 -73.9882 62 -73.9840 63 -73.9621 64 -73.9910 65 -39.1596
66 -39.1671 67 -39.8793 68 -40.6031 69 -76.5802 70 -76.9341
71 -75.9849 72 -76.3591 73 -94.7637
E-fermi : -0.3192 XC(G=0): -5.1209 alpha+bet : -5.3829
Fermi energy: -0.3191678379
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.4514 1.00000
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Fermi energy: -0.3191678379
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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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
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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) -37.79501
E6 (eV) : -19.9882
E8 (eV) : -17.8068
% 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 390859.48196390303.15643************ -258.97931 -250.15664 17.27394
Hartree401042.87291400630.27628************ -199.28214 -180.88822 37.94009
E(xc) -2991.08695 -2991.42224 -3009.37740 -0.24315 -0.32392 -0.10171
Local ************************810232.44863 448.83536 429.31249 -57.01538
n-local 309.17123 302.65268 245.76696 0.01387 1.54195 1.55344
augment 3336.63269 3338.59130 3448.45292 0.71235 -0.92898 -0.52738
Kinetic 9867.36531 9873.04351 10142.49062 10.65242 2.37624 2.51267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76951 -39.69966 -26.83948 0.02438 0.01859 -0.01406
-------------------------------------------------------------------------------------
Total -64.96379 -65.34764 -3.36313 1.73378 0.95151 1.62161
in kB -33.65495 -33.85381 -1.74229 0.89820 0.49294 0.84009
external pressure = -23.08 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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0.802E+01 0.444E+01 -.263E+04 -.806E+01 -.439E+01 0.263E+04 0.325E-01 -.220E-01 0.102E+01 0.271E-03 0.384E-03 -.413E-02
0.120E+02 0.178E+02 -.263E+04 -.120E+02 -.179E+02 0.263E+04 0.631E-02 0.613E-01 0.103E+01 -.296E-03 -.791E-04 -.416E-02
-.448E+01 0.144E+02 -.261E+04 0.435E+01 -.144E+02 0.261E+04 0.949E-01 0.116E-01 0.107E+01 -.283E-03 -.500E-03 -.399E-02
-.303E+02 0.212E+02 -.261E+04 0.303E+02 -.212E+02 0.261E+04 -.102E-01 0.261E-02 0.102E+01 -.217E-03 -.386E-04 -.433E-02
-.839E+02 0.254E+02 -.253E+04 0.839E+02 -.255E+02 0.253E+04 0.949E-01 0.140E+00 0.602E+00 -.728E-04 -.453E-03 -.379E-02
-.172E+02 -.320E+02 -.262E+04 0.171E+02 0.320E+02 0.262E+04 0.139E-01 0.636E-01 0.104E+01 -.293E-03 0.142E-03 -.391E-02
-.455E+02 -.847E+02 -.248E+04 0.458E+02 0.844E+02 0.248E+04 -.287E+00 0.308E+00 -.829E-01 -.583E-04 -.862E-04 -.372E-02
-.494E+01 -.600E+02 -.260E+04 0.511E+01 0.602E+02 0.260E+04 -.161E+00 -.176E+00 0.104E+01 -.183E-03 0.291E-03 -.412E-02
-.430E+02 -.309E+02 -.260E+04 0.430E+02 0.309E+02 0.260E+04 -.599E-02 -.477E-02 0.105E+01 -.269E-03 -.223E-03 -.372E-02
-.103E+01 0.297E+02 -.226E+03 0.414E+00 -.303E+02 0.221E+03 0.144E+01 0.384E-01 0.617E+01 -.480E-05 0.727E-05 0.415E-03
-.210E+02 -.935E+01 -.242E+03 0.214E+02 0.877E+01 0.238E+03 -.602E+00 0.340E+00 0.471E+01 0.771E-05 -.371E-04 0.402E-03
-.243E+02 0.418E+02 -.313E+03 0.295E+02 -.463E+02 0.316E+03 -.553E+01 0.435E+01 -.308E+01 0.959E-04 -.631E-04 0.451E-03
0.576E+01 -.928E+02 -.338E+03 -.456E+01 0.101E+03 0.342E+03 -.145E+01 -.762E+01 -.321E+01 0.480E-04 0.450E-04 0.440E-03
-.127E+03 -.240E+03 -.169E+04 0.136E+03 0.272E+03 0.169E+04 -.870E+01 -.312E+02 -.447E+01 0.645E-04 -.158E-03 0.248E-02
0.174E+03 -.170E+02 -.183E+04 -.209E+03 0.212E-01 0.181E+04 0.350E+02 0.173E+02 0.205E+02 0.158E-03 -.244E-03 0.264E-02
-.188E+03 0.211E+03 -.172E+04 0.211E+03 -.226E+03 0.174E+04 -.261E+02 0.162E+02 -.258E+02 -.605E-04 0.551E-04 0.231E-02
0.272E+03 0.664E+02 -.171E+04 -.323E+03 -.697E+02 0.172E+04 0.492E+02 0.191E+01 -.602E+01 0.215E-03 -.151E-03 0.248E-02
-.124E+03 0.210E+02 -.181E+04 0.126E+03 -.162E+02 0.183E+04 0.218E+01 -.452E+01 -.189E+02 0.480E-04 -.127E-03 0.237E-02
-----------------------------------------------------------------------------------------------
-.452E+02 0.306E+01 0.301E+02 -.369E-12 0.430E-12 0.250E-11 0.452E+02 -.306E+01 -.296E+02 0.566E-03 -.688E-03 -.568E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99002 6.35941 0.04032 -0.004601 0.002932 -0.017596
9.60464 8.76010 0.03896 0.006762 0.005350 -0.030246
8.21945 6.35918 0.04253 0.004023 0.006412 -0.004179
6.83336 8.76044 0.04183 -0.005445 -0.000348 0.001205
12.37569 3.95822 0.04146 0.002807 0.003487 -0.007161
10.99039 1.55870 0.03982 0.008754 -0.001638 -0.005642
9.60547 3.95869 0.03997 -0.002450 0.009432 -0.011979
2.67429 1.55841 0.03852 0.001110 0.012857 -0.036395
15.14806 8.76030 0.04322 0.006726 0.000757 0.013181
13.76148 6.35950 0.04166 -0.003404 0.005569 -0.017162
12.37550 8.75974 0.04170 -0.004346 0.007968 -0.016408
5.44701 6.35908 0.04099 0.006106 0.000654 -0.007720
8.21924 1.55824 0.04013 -0.004181 0.004200 -0.013347
6.83342 3.95851 0.04321 0.002964 0.007556 0.008823
5.44707 1.55822 0.04211 -0.001120 0.001132 -0.010348
4.06079 3.95830 0.04194 0.003450 0.000340 -0.007871
12.37602 7.15803 2.33420 -0.003270 -0.006585 -0.057370
10.99040 4.75773 2.33464 -0.007952 -0.010684 -0.046847
9.60386 7.16034 2.33530 -0.006452 -0.008418 -0.047363
13.76544 4.75843 2.33600 -0.023396 -0.013264 -0.091116
10.98936 9.55831 2.33536 0.005602 -0.000480 -0.046418
4.06204 2.35872 2.33596 -0.004836 -0.015359 -0.069719
8.21988 9.55917 2.33126 -0.003840 0.009519 -0.078165
12.37957 2.35819 2.33591 -0.005176 -0.014024 -0.044782
8.21512 4.76038 2.33832 0.008430 -0.009127 -0.039366
6.82996 7.15564 2.33892 0.003027 0.004775 -0.034432
5.44541 4.75907 2.34190 0.010870 -0.016878 -0.085540
15.14979 7.15361 2.33891 0.007120 0.014311 -0.047602
9.60470 2.35762 2.33369 0.010188 -0.008557 -0.058367
13.76154 9.55745 2.33517 0.003270 0.000652 -0.042303
6.82919 2.35890 2.33699 0.012373 -0.004941 -0.044151
16.53427 9.55240 2.33978 0.000703 -0.030890 -0.003199
5.44901 3.15401 4.59387 0.037189 -0.023629 0.020109
4.05927 5.54988 4.58570 -0.014153 0.003059 0.010809
2.67669 3.15269 4.58718 -0.062015 -0.035776 -0.015260
12.37331 5.54863 4.58032 -0.029094 -0.008386 0.033862
6.83629 0.75414 4.58415 0.003470 0.004490 0.076657
10.98866 7.95053 4.58366 0.000215 -0.004692 0.055616
4.05961 0.75047 4.58187 0.002896 -0.000855 0.053413
13.76120 7.95477 4.58179 0.002057 0.021789 0.058338
9.60317 5.54585 4.58717 -0.015818 0.003173 0.096010
8.22180 3.15222 4.58472 0.028088 -0.005053 0.107483
6.83044 5.55312 4.59672 0.023529 -0.014050 0.062239
10.98712 3.15133 4.58753 -0.018353 0.004595 0.091448
8.21777 7.95403 4.58231 0.010328 -0.017566 0.079020
1.28556 0.75224 4.58045 -0.004344 -0.014260 0.061336
5.44775 7.93963 4.60500 -0.000403 -0.033717 0.144719
9.60384 0.75434 4.58347 0.006353 -0.020623 0.082144
6.85075 3.92628 6.89261 -0.038475 -0.033818 -0.082694
5.44607 1.53356 6.87885 0.026090 0.019145 0.037430
4.04323 3.91829 6.86536 -0.054885 -0.094269 -0.230306
8.21821 1.54404 6.90269 -0.004206 -0.025420 -0.057619
5.43766 6.33876 6.89768 0.033313 -0.067694 -0.178475
15.13901 8.75604 6.87993 -0.007040 -0.007607 0.055903
13.73629 6.35228 6.86046 -0.020450 -0.000920 -0.073892
12.37059 8.74646 6.88099 -0.000345 0.032106 0.009817
2.67090 1.53625 6.87944 -0.011239 -0.017848 0.022849
12.36661 3.94111 6.88101 -0.037263 0.002107 0.030550
10.98936 1.54246 6.88283 -0.034118 0.015698 0.014583
9.60089 3.93655 6.92001 0.054477 0.017676 -0.080422
9.60325 8.74067 6.88198 -0.012615 -0.004550 -0.005036
8.23118 6.34449 6.89312 -0.046431 -0.071517 0.068980
6.83929 8.75119 6.88133 0.004677 -0.017993 0.027611
10.98677 6.34270 6.88373 -0.022560 -0.022374 0.003316
8.51519 3.29567 9.46322 0.822416 -0.490415 1.508559
8.15853 5.45617 8.88017 -0.242598 -0.234673 1.408543
5.55700 4.86784 9.45911 -0.282074 -0.135014 0.230517
5.00820 6.28621 9.43889 -0.251231 0.392332 0.353602
8.04680 5.57284 9.95164 0.109403 1.093508 -1.348173
4.82437 5.40933 9.06142 0.274306 0.338832 -0.056418
8.77109 3.27990 10.47314 -2.578423 0.583236 -1.602435
6.20677 4.44739 11.05650 -1.828074 -1.361088 -0.727266
7.63700 4.53496 11.07502 4.153582 0.275350 0.652121
-----------------------------------------------------------------------------------
total drift: -0.000244 0.000302 -0.007127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2988769790 eV
energy without entropy= -454.2981599603 energy(sigma->0) = -454.29863797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.837
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.840
21 0.366 0.274 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.199 7.838
26 0.366 0.274 7.198 7.837
27 0.366 0.275 7.198 7.839
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.196 7.835
30 0.366 0.274 7.197 7.837
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.198 7.837
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.201 7.842
35 0.366 0.276 7.196 7.838
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 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 0.272 7.199 7.837
43 0.366 0.273 7.199 7.838
44 0.365 0.273 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.838
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.375 0.215 7.220 7.809
50 0.376 0.215 7.203 7.794
51 0.367 0.210 7.220 7.797
52 0.376 0.216 7.201 7.793
53 0.357 0.223 7.198 7.779
54 0.375 0.214 7.207 7.795
55 0.374 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 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.375 0.216 7.206 7.797
61 0.376 0.215 7.201 7.793
62 0.381 0.223 7.213 7.817
63 0.374 0.213 7.205 7.793
64 0.376 0.216 7.201 7.792
65 1.103 0.552 0.297 1.952
66 1.023 0.561 0.262 1.845
67 1.144 0.676 0.349 2.170
68 1.178 0.641 0.359 2.179
69 0.149 0.636 0.000 0.786
70 0.148 0.638 0.000 0.786
71 0.154 0.616 0.000 0.770
72 0.153 0.631 0.000 0.785
73 0.525 0.671 0.103 1.298
--------------------------------------------------
tot 29.27 21.26 462.23 512.77
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): 5520.929
User time (sec): 4493.233
System time (sec): 1027.696
Elapsed time (sec): 5527.020
Maximum memory used (kb): 223880.
Average memory used (kb): N/A
Minor page faults: 151789
Major page faults: 0
Voluntary context switches: 3507