iterations/neb0_image04_iter23_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 2024.09.19 05:17:48
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.81
4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.910 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.81
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.81
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 4 2.77 3 2.77 9 2.77 10 2.77 28 2.80 26 2.80
27 2.81
13 0.660 0.162 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 33 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.81
23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 20 2.77 44 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78
23 2.78 12 2.80 3 2.81 4 2.81
27 0.244 0.496 0.081- 34 2.75 28 2.77 33 2.77 26 2.77 43 2.77 20 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.81
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.78 30 2.78
47 2.78 12 2.80 10 2.81 9 2.81
29 0.744 0.246 0.080- 42 2.77 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.81
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 27 2.77 37 2.77 43 2.77 22 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.76 22 2.76 20 2.77 46 2.77 34 2.77 36 2.77 39 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 48 2.77 21 2.77 33 2.77 40 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 57 2.80 50 2.80 61 2.80
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.82
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.81
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 46 2.77 18 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77
41 2.78 61 2.79 63 2.79 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.76 48 2.77 23 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 2.78
46 2.78 54 2.78 48 2.79 32 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.407 0.235- 57 2.74 35 2.74 33 2.76 50 2.76 58 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.64 47 2.78 43 2.79 62 2.79 49 2.79 55 2.79 54 2.80 34 2.80
51 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.78 63 2.79 53 2.80 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.77 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 59 2.76 52 2.76 62 2.77 64 2.77 42 2.81 44 2.81
41 2.82
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.80
62 0.412 0.660 0.237- 66 2.24 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.79 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.602 0.341 0.328- 71 0.94 66 2.23
66 0.454 0.560 0.307- 69 1.07 65 2.23 62 2.24
67 0.247 0.503 0.327- 70 1.03 68 1.57
68 0.118 0.654 0.326- 70 0.96 67 1.57 53 2.64
69 0.425 0.597 0.341- 66 1.07
70 0.154 0.565 0.311- 68 0.96 67 1.03
71 0.597 0.342 0.360- 65 0.94
72 0.339 0.449 0.384-
73 0.461 0.480 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660224550 0.662510380 0.001109520
0.410339830 0.912561300 0.001007890
0.410421360 0.662512580 0.001244000
0.160292070 0.912562250 0.001231630
0.910309610 0.412402950 0.001188280
0.910385710 0.162471740 0.001128380
0.660389790 0.412517970 0.001114410
0.160173290 0.162563440 0.000980950
0.910340490 0.912553810 0.001336210
0.910192370 0.662549480 0.001173000
0.660177240 0.912541890 0.001174660
0.160380850 0.662451130 0.001177760
0.660361000 0.162461590 0.001120090
0.410410290 0.412479470 0.001310920
0.410351250 0.162437840 0.001209600
0.160353390 0.412399900 0.001206520
0.743734390 0.745559650 0.080250920
0.743724360 0.495540800 0.080304420
0.493506720 0.745846250 0.080328370
0.993962430 0.495617060 0.080235960
0.493683240 0.995596880 0.080330500
0.243795990 0.245685910 0.080294690
0.243793640 0.995772400 0.080072030
0.994082240 0.245607610 0.080370250
0.493278700 0.495891290 0.080481790
0.243595620 0.745335840 0.080524220
0.243628070 0.495663560 0.080505760
0.994237850 0.745142800 0.080481170
0.743866980 0.245577450 0.080235920
0.743764620 0.995493180 0.080338510
0.493356390 0.245785310 0.080415460
0.994332320 0.994580710 0.080653690
0.327811970 0.328391330 0.158078540
0.077080700 0.578094450 0.157654660
0.077146710 0.328172640 0.157820030
0.827092470 0.577949830 0.157705260
0.577559780 0.078742340 0.157974910
0.577345420 0.828139560 0.157895240
0.327327990 0.078277100 0.157828580
0.827085930 0.828843670 0.157831870
0.577474540 0.577709590 0.158153880
0.578001390 0.328307740 0.158058240
0.327425940 0.578318500 0.158292400
0.826901870 0.328411110 0.158143780
0.327341800 0.828485020 0.157900680
0.077003470 0.078356050 0.157813460
0.078404260 0.826564660 0.158975820
0.827256140 0.078524460 0.157982110
0.413661330 0.408621720 0.236939650
0.411606870 0.160141890 0.236832400
0.160794570 0.407245630 0.235382350
0.661029610 0.160938260 0.237523750
0.161294540 0.659199500 0.236871550
0.909797080 0.911929630 0.236974370
0.908158620 0.661758260 0.235773730
0.660362610 0.911391230 0.236809280
0.161098190 0.160015300 0.236807220
0.910126140 0.410621950 0.236891520
0.910737620 0.160915860 0.236882570
0.661304780 0.410184150 0.238065320
0.411148260 0.910405500 0.236805400
0.411966580 0.660472380 0.237224150
0.161472550 0.911373520 0.236903510
0.660743010 0.660534770 0.236885900
0.602004570 0.340896320 0.327780350
0.454366510 0.559911730 0.306881090
0.246830760 0.502525810 0.327146280
0.117992470 0.654020680 0.326030480
0.425275830 0.597443140 0.341259870
0.153905510 0.565263750 0.310880740
0.597291100 0.342165050 0.360007340
0.338772600 0.448549390 0.383612310
0.460715410 0.479831540 0.379963310
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)
0.66022455 0.66251038 0.00110952
0.41033983 0.91256130 0.00100789
0.41042136 0.66251258 0.00124400
0.16029207 0.91256225 0.00123163
0.91030961 0.41240295 0.00118828
0.91038571 0.16247174 0.00112838
0.66038979 0.41251797 0.00111441
0.16017329 0.16256344 0.00098095
0.91034049 0.91255381 0.00133621
0.91019237 0.66254948 0.00117300
0.66017724 0.91254189 0.00117466
0.16038085 0.66245113 0.00117776
0.66036100 0.16246159 0.00112009
0.41041029 0.41247947 0.00131092
0.41035125 0.16243784 0.00120960
0.16035339 0.41239990 0.00120652
0.74373439 0.74555965 0.08025092
0.74372436 0.49554080 0.08030442
0.49350672 0.74584625 0.08032837
0.99396243 0.49561706 0.08023596
0.49368324 0.99559688 0.08033050
0.24379599 0.24568591 0.08029469
0.24379364 0.99577240 0.08007203
0.99408224 0.24560761 0.08037025
0.49327870 0.49589129 0.08048179
0.24359562 0.74533584 0.08052422
0.24362807 0.49566356 0.08050576
0.99423785 0.74514280 0.08048117
0.74386698 0.24557745 0.08023592
0.74376462 0.99549318 0.08033851
0.49335639 0.24578531 0.08041546
0.99433232 0.99458071 0.08065369
0.32781197 0.32839133 0.15807854
0.07708070 0.57809445 0.15765466
0.07714671 0.32817264 0.15782003
0.82709247 0.57794983 0.15770526
0.57755978 0.07874234 0.15797491
0.57734542 0.82813956 0.15789524
0.32732799 0.07827710 0.15782858
0.82708593 0.82884367 0.15783187
0.57747454 0.57770959 0.15815388
0.57800139 0.32830774 0.15805824
0.32742594 0.57831850 0.15829240
0.82690187 0.32841111 0.15814378
0.32734180 0.82848502 0.15790068
0.07700347 0.07835605 0.15781346
0.07840426 0.82656466 0.15897582
0.82725614 0.07852446 0.15798211
0.41366133 0.40862172 0.23693965
0.41160687 0.16014189 0.23683240
0.16079457 0.40724563 0.23538235
0.66102961 0.16093826 0.23752375
0.16129454 0.65919950 0.23687155
0.90979708 0.91192963 0.23697437
0.90815862 0.66175826 0.23577373
0.66036261 0.91139123 0.23680928
0.16109819 0.16001530 0.23680722
0.91012614 0.41062195 0.23689152
0.91073762 0.16091586 0.23688257
0.66130478 0.41018415 0.23806532
0.41114826 0.91040550 0.23680540
0.41196658 0.66047238 0.23722415
0.16147255 0.91137352 0.23690351
0.66074301 0.66053477 0.23688590
0.60200457 0.34089632 0.32778035
0.45436651 0.55991173 0.30688109
0.24683076 0.50252581 0.32714628
0.11799247 0.65402068 0.32603048
0.42527583 0.59744314 0.34125987
0.15390551 0.56526375 0.31088074
0.59729110 0.34216505 0.36000734
0.33877260 0.44854939 0.38361231
0.46071541 0.47983154 0.37996331
position of ions in cartesian coordinates (Angst):
10.99243519 6.36111739 0.03223423
9.60813311 8.76199035 0.02928164
8.22290471 6.36113851 0.03614120
6.83588418 8.76199947 0.03578182
12.37864516 3.95970185 0.03452240
10.99400797 1.55997829 0.03278216
9.60844703 3.96080622 0.03237630
2.67698717 1.56085875 0.02849896
15.15154827 8.76191843 0.03882012
13.76401984 6.36149281 0.03407848
12.37794758 8.76180398 0.03412671
5.45039026 6.36054850 0.03421677
8.22195306 1.55988084 0.03254132
6.83673620 3.96043656 0.03808539
5.44998862 1.55965280 0.03514180
4.06393958 3.95967256 0.03505232
12.37867972 7.15851796 2.33148284
10.99260178 4.75795292 2.33303714
9.60601963 7.16126976 2.33373294
13.76738867 4.75868514 2.33104821
10.99245656 9.55925947 2.33379483
4.06488875 2.35896216 2.33275446
8.22292885 9.56094474 2.32628565
12.38280237 2.35821036 2.33494966
8.21787904 4.76131817 2.33819017
6.83245114 7.15636904 2.33942286
5.44876538 4.75913161 2.33888655
15.15367542 7.15451556 2.33817215
9.60852393 2.35792077 2.33104705
13.76450863 9.55826379 2.33402754
6.83229065 2.35991655 2.33626312
16.53746912 9.54950268 2.34318428
5.45483868 3.15306124 4.59256296
4.05922298 5.55059478 4.58024822
2.67452603 3.15096148 4.58505262
12.37372583 5.54920621 4.58171827
6.83985093 0.75604743 4.58955226
10.99171957 7.95141196 4.58723765
4.06297738 0.75158041 4.58530102
13.76447051 7.95817249 4.58539660
9.60490536 5.54689954 4.59475177
8.22820007 3.15225865 4.59197320
6.83601731 5.55274601 4.59877611
10.98830751 3.15325116 4.59445834
8.22186979 7.95472890 4.58739570
1.28809244 0.75233845 4.58486175
5.45127908 7.93629050 4.61863111
9.60700138 0.75395544 4.58976144
6.85139491 3.92339623 6.88366846
5.45118207 1.53760815 6.88055259
4.04025847 3.91018365 6.83842514
8.22092137 1.54525453 6.90063798
5.44249500 6.32932786 6.88168999
15.14206343 8.75592535 6.88467716
13.73708578 6.35389588 6.84979567
12.37362413 8.75075588 6.87988090
2.67311596 1.53639269 6.87982105
12.36673816 3.94260151 6.88227017
10.98928462 1.54503945 6.88201015
9.60565402 3.93839796 6.91637189
9.60514553 8.74129136 6.87976817
8.22872667 6.34154946 6.89193387
6.84238238 8.75058583 6.88261851
10.98723161 6.34214850 6.88210689
8.56410505 3.27312835 9.52280995
8.14135757 5.37601274 8.91563603
5.52231381 4.82501975 9.50438869
4.93370081 6.27960323 9.47197201
8.02688560 5.73637193 9.91442253
4.83984554 5.42740035 9.03183551
8.51888042 3.28531011 10.45908176
6.24244815 4.30676320 11.14486309
7.76782674 4.60711990 11.03885084
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4609 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4225289E+04 (-0.2539141E+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] -14310.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011995 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433284
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405552.00760842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97939143
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00281787
eigenvalues EBANDS = 2473.81268649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.28947146 eV
energy without entropy = 4225.28665359 energy(sigma->0) = 4225.28853217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330327E+04 (-0.3926963E+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] -14310.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011995 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433284
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405552.00760842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97939143
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00153463
eigenvalues EBANDS = -1856.51292462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.03742289 eV
energy without entropy = -105.03895753 energy(sigma->0) = -105.03793444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3210731E+03 (-0.3005928E+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] -14310.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011995 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433284
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405552.00760842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97939143
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00571284
eigenvalues EBANDS = -2177.59015712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.11047719 eV
energy without entropy = -426.11619002 energy(sigma->0) = -426.11238147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8519664E+01 (-0.8398879E+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] -14310.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011995 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433284
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405552.00760842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97939143
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01062580
eigenvalues EBANDS = -2186.11473421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63014132 eV
energy without entropy = -434.64076712 energy(sigma->0) = -434.63368325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.2978744E+00 (-0.2970498E+00)
number of electron 674.0000010 magnetization 69.7868691
augmentation part 188.6897139 magnetization 54.6212909
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14310.912395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98563E+01 rms(broyden)= 0.98559E+01
rms(prec ) = 0.99245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433284
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405552.00760842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.97939143
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01071709
eigenvalues EBANDS = -2186.41269992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92801573 eV
energy without entropy = -434.93873283 energy(sigma->0) = -434.93158810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.5688040E+02 (-0.1144452E+02)
number of electron 674.0000011 magnetization 66.4914076
augmentation part 198.4942187 magnetization 48.1148499
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.110041 electrons x Angstroem
Tr[quadrupol] -14301.118223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -0.075563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67438E+01 rms(broyden)= 0.67437E+01
rms(prec ) = 0.69325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57642052
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404807.32806988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.02535205
PAW double counting = 52003.38322181 -50294.54239147
entropy T*S EENTRO = 0.00222821
eigenvalues EBANDS = -2792.15030883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04762005 eV
energy without entropy = -378.04984826 energy(sigma->0) = -378.04836279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9880
total energy-change (2. order) :-0.1138496E+03 (-0.1530251E+02)
number of electron 674.0000010 magnetization 63.3337019
augmentation part 194.5265917 magnetization 52.8755889
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.552901 electrons x Angstroem
Tr[quadrupol] -14324.644346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008943 eV
added-field ion interaction -11.167915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88961E+01 rms(broyden)= 0.88959E+01
rms(prec ) = 0.99093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
1.4047 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.47547919
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405614.87435521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16183161
PAW double counting = 56998.57394084 -55335.23896279
entropy T*S EENTRO = 0.00010661
eigenvalues EBANDS = -2027.98123510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.89726731 eV
energy without entropy = -491.89737392 energy(sigma->0) = -491.89730285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9832
total energy-change (2. order) : 0.1081450E+03 (-0.5764103E+01)
number of electron 674.0000011 magnetization 61.4580953
augmentation part 201.3996473 magnetization 46.0889924
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.439141 electrons x Angstroem
Tr[quadrupol] -14311.655491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005642 eV
added-field ion interaction 6.249638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34155E+01 rms(broyden)= 0.34152E+01
rms(prec ) = 0.41197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
1.8830 0.6135 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.89633406
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405013.99404652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08358905
PAW double counting = 60169.23585089 -58541.17865187
entropy T*S EENTRO = -0.00378469
eigenvalues EBANDS = -2507.77750075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.75228229 eV
energy without entropy = -383.74849761 energy(sigma->0) = -383.75102073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) :-0.1513414E+03 (-0.5072906E+01)
number of electron 674.0000010 magnetization 59.3861049
augmentation part 196.2605504 magnetization 46.5235455
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -3.444871 electrons x Angstroem
Tr[quadrupol] -14307.088645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.347180 eV
added-field ion interaction -18.190962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93655E+01 rms(broyden)= 0.93653E+01
rms(prec ) = 0.13033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
2.1919 0.7361 0.3099 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.11419544
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404937.23568914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26980040
PAW double counting = 61013.13449824 -59389.52456707
entropy T*S EENTRO = 0.00149965
eigenvalues EBANDS = -2704.83938741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.09372234 eV
energy without entropy = -535.09522199 energy(sigma->0) = -535.09422222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) : 0.1509076E+03 (-0.3602273E+01)
number of electron 674.0000011 magnetization 58.1479176
augmentation part 201.4578237 magnetization 40.7468306
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.784806 electrons x Angstroem
Tr[quadrupol] -14312.909773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018019 eV
added-field ion interaction 1.802664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33868E+01 rms(broyden)= 0.33864E+01
rms(prec ) = 0.37184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.2386 0.7423 0.4047 0.2731 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43698266
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405052.39636039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23219673
PAW double counting = 61971.07835833 -60356.58740138
entropy T*S EENTRO = 0.01109722
eigenvalues EBANDS = -2454.94695617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.18615545 eV
energy without entropy = -384.19725267 energy(sigma->0) = -384.18985453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9869
total energy-change (2. order) : 0.1030991E+02 (-0.7156968E+00)
number of electron 674.0000011 magnetization 57.1299901
augmentation part 201.3806450 magnetization 40.5318330
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.171648 electrons x Angstroem
Tr[quadrupol] -14312.226971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000862 eV
added-field ion interaction 0.906405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14892E+01 rms(broyden)= 0.14892E+01
rms(prec ) = 0.15768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.9701 0.7988 0.7988 0.3613 0.3044 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55788052
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405053.94292705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03303057
PAW double counting = 62158.02625890 -60543.87484891
entropy T*S EENTRO = -0.00457434
eigenvalues EBANDS = -2439.65699361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.87624636 eV
energy without entropy = -373.87167202 energy(sigma->0) = -373.87472158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.4898714E+01 (-0.4080995E+00)
number of electron 674.0000011 magnetization 55.9653564
augmentation part 200.9428527 magnetization 39.4472672
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.044114 electrons x Angstroem
Tr[quadrupol] -14311.599466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -0.101329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12408E+01 rms(broyden)= 0.12407E+01
rms(prec ) = 0.13288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
1.9711 0.8240 0.8240 0.5337 0.3218 0.3218 0.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55095210
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405058.73058715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01490445
PAW double counting = 61627.88576777 -60006.27690943
entropy T*S EENTRO = 0.00066174
eigenvalues EBANDS = -2443.20567723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.77496021 eV
energy without entropy = -378.77562195 energy(sigma->0) = -378.77518079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) :-0.2606064E+01 (-0.1364076E+00)
number of electron 674.0000011 magnetization 53.4910768
augmentation part 200.7453005 magnetization 37.2951834
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.010557 electrons x Angstroem
Tr[quadrupol] -14312.084557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.007249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12297E+01 rms(broyden)= 0.12297E+01
rms(prec ) = 0.12967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.0779 0.8567 0.8567 0.8808 0.1094 0.3416 0.3416 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64508498
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405084.14254698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12242684
PAW double counting = 61641.58480825 -60019.32252405
entropy T*S EENTRO = 0.00096340
eigenvalues EBANDS = -2419.25516447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.38102447 eV
energy without entropy = -381.38198788 energy(sigma->0) = -381.38134561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) :-0.2437349E+01 (-0.6813460E-01)
number of electron 674.0000011 magnetization 51.4652414
augmentation part 200.5131123 magnetization 35.4601667
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.094853 electrons x Angstroem
Tr[quadrupol] -14313.469770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 0.783891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99622E+00 rms(broyden)= 0.99620E+00
rms(prec ) = 0.10707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.1555 1.0657 0.8487 0.8487 0.4896 0.1094 0.3512 0.2983 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43596531
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405134.67572283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22745710
PAW double counting = 61807.69905758 -60186.32377643
entropy T*S EENTRO = -0.00771244
eigenvalues EBANDS = -2369.15956930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81837346 eV
energy without entropy = -383.81066102 energy(sigma->0) = -383.81580265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.2377969E+01 (-0.4975759E-01)
number of electron 674.0000011 magnetization 48.2841109
augmentation part 200.4016218 magnetization 32.2923529
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.088782 electrons x Angstroem
Tr[quadrupol] -14314.168419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction 0.733718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78705E+00 rms(broyden)= 0.78703E+00
rms(prec ) = 0.82465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.1712 1.0533 0.8515 0.8515 0.7364 0.1094 0.3538 0.3292 0.3292 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38582558
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405161.70057680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.39142038
PAW double counting = 61861.47597991 -60240.74156953
entropy T*S EENTRO = -0.00089171
eigenvalues EBANDS = -2341.99245806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19634269 eV
energy without entropy = -386.19545098 energy(sigma->0) = -386.19604545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.4386769E+01 (-0.1075152E+00)
number of electron 674.0000011 magnetization 43.3441225
augmentation part 200.2949362 magnetization 28.2018448
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.050802 electrons x Angstroem
Tr[quadrupol] -14314.811040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.419838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75201E+00 rms(broyden)= 0.75199E+00
rms(prec ) = 0.79088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
2.1715 2.1715 1.1572 0.6629 0.6629 0.6440 0.1094 0.3285 0.3285 0.2715
0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07209985
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405186.48389881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.77823447
PAW double counting = 61782.64873191 -60161.64269569
entropy T*S EENTRO = -0.00957675
eigenvalues EBANDS = -2318.93193374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.58311123 eV
energy without entropy = -390.57353448 energy(sigma->0) = -390.57991898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12229
total energy-change (2. order) :-0.6199601E+01 (-0.2466238E+00)
number of electron 674.0000011 magnetization 38.3199482
augmentation part 200.1254644 magnetization 24.6139102
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.018510 electrons x Angstroem
Tr[quadrupol] -14315.566495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.097742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70118E+00 rms(broyden)= 0.70117E+00
rms(prec ) = 0.75888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
2.8882 2.6077 1.1120 0.7043 0.7043 0.7376 0.1094 0.3491 0.3491 0.3179
0.2571 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75006959
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405213.02933097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.22572611
PAW double counting = 61545.09530532 -59922.12193389
entropy T*S EENTRO = -0.01319301
eigenvalues EBANDS = -2296.67528290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.78271220 eV
energy without entropy = -396.76951919 energy(sigma->0) = -396.77831453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) :-0.5002111E+01 (-0.2548161E+00)
number of electron 674.0000011 magnetization 35.3495024
augmentation part 200.0591315 magnetization 23.5235605
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.014204 electrons x Angstroem
Tr[quadrupol] -14315.927513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.456406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64007E+00 rms(broyden)= 0.64006E+00
rms(prec ) = 0.67469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
3.5916 2.4592 0.9657 0.9657 0.6835 0.6835 0.3999 0.3999 0.1094 0.3114
0.2935 0.2536 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19592618
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405221.63982684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.24750218
PAW double counting = 61315.76739056 -59690.80309076
entropy T*S EENTRO = -0.02083819
eigenvalues EBANDS = -2291.51781350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.78482283 eV
energy without entropy = -401.76398464 energy(sigma->0) = -401.77787677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.2912229E+01 (-0.8737243E-01)
number of electron 674.0000011 magnetization 32.5708959
augmentation part 200.0580435 magnetization 21.9942440
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.021633 electrons x Angstroem
Tr[quadrupol] -14315.981632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.824228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63293E+00 rms(broyden)= 0.63292E+00
rms(prec ) = 0.67259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
4.0260 2.3985 1.0048 1.0048 0.6189 0.6189 0.5091 0.5091 0.1094 0.3086
0.3024 0.3024 0.2445 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82809591
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405215.83638979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.15838057
PAW double counting = 61256.57294155 -59631.27073499
entropy T*S EENTRO = -0.01773905
eigenvalues EBANDS = -2298.11753401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.69705227 eV
energy without entropy = -404.67931322 energy(sigma->0) = -404.69113926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.2184118E+01 (-0.6621114E-01)
number of electron 674.0000011 magnetization 27.1947767
augmentation part 200.0263255 magnetization 17.5175902
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.027152 electrons x Angstroem
Tr[quadrupol] -14315.935668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.196521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58424E+00 rms(broyden)= 0.58423E+00
rms(prec ) = 0.63557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
5.6288 2.2179 1.1804 1.1804 0.7305 0.7305 0.8068 0.6029 0.1094 0.3464
0.3234 0.3234 0.2552 0.2102 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45579482
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405208.37300655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.48197740
PAW double counting = 61242.23300672 -59617.04368251
entropy T*S EENTRO = -0.00959236
eigenvalues EBANDS = -2305.61159507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88117000 eV
energy without entropy = -406.87157764 energy(sigma->0) = -406.87797254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12684
total energy-change (2. order) :-0.3307690E+01 (-0.1642901E+00)
number of electron 674.0000011 magnetization 22.1611782
augmentation part 199.9936135 magnetization 14.4949202
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.001967 electrons x Angstroem
Tr[quadrupol] -14315.898936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.074934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52748E+00 rms(broyden)= 0.52747E+00
rms(prec ) = 0.57217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
8.0270 2.0913 1.4581 1.4581 0.8610 0.7411 0.7411 0.5701 0.4274 0.1094
0.3339 0.3339 0.2866 0.2564 0.2087 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72727195
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405188.98819181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67275574
PAW double counting = 61270.57877176 -59646.20913242
entropy T*S EENTRO = -0.02298823
eigenvalues EBANDS = -2325.93327408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18885954 eV
energy without entropy = -410.16587131 energy(sigma->0) = -410.18119680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12091
total energy-change (2. order) :-0.2147493E+01 (-0.9728883E-01)
number of electron 674.0000011 magnetization 20.5500524
augmentation part 200.0158431 magnetization 15.3453046
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.040796 electrons x Angstroem
Tr[quadrupol] -14315.519569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.432639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57012E+00 rms(broyden)= 0.57011E+00
rms(prec ) = 0.59628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
8.3529 2.0863 1.5048 1.5048 0.8413 0.7484 0.7484 0.5883 0.4249 0.3349
0.3349 0.1094 0.2795 0.2585 0.2083 0.1936 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08492835
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405160.05935069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61090102
PAW double counting = 61273.24955667 -59649.51172206
entropy T*S EENTRO = -0.03092904
eigenvalues EBANDS = -2355.66566407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33635228 eV
energy without entropy = -412.30542324 energy(sigma->0) = -412.32604260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.9560256E+00 (-0.9474041E-02)
number of electron 674.0000011 magnetization 20.6983113
augmentation part 200.0218327 magnetization 16.3188674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.052132 electrons x Angstroem
Tr[quadrupol] -14315.259879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.830712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56924E+00 rms(broyden)= 0.56923E+00
rms(prec ) = 0.59669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
8.1911 2.0745 1.4933 1.4933 0.8391 0.7433 0.7433 0.3178 0.5725 0.4554
0.1094 0.3388 0.3388 0.2795 0.2641 0.2305 0.2096 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48296999
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405147.25788688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60570143
PAW double counting = 61259.75954472 -59636.11381841
entropy T*S EENTRO = -0.02548228
eigenvalues EBANDS = -2368.72933396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29237784 eV
energy without entropy = -413.26689556 energy(sigma->0) = -413.28388375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1567692E+00 (-0.1672109E-02)
number of electron 674.0000011 magnetization 20.7899150
augmentation part 200.0249931 magnetization 16.3355350
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051617 electrons x Angstroem
Tr[quadrupol] -14315.272238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.812633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56653E+00 rms(broyden)= 0.56653E+00
rms(prec ) = 0.59357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
8.1798 2.0731 1.4965 1.4965 0.8366 0.7433 0.7433 0.3919 0.5706 0.4568
0.3389 0.3389 0.1094 0.2780 0.2648 0.2279 0.2098 0.1875 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46489230
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405148.23322087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45384023
PAW double counting = 61261.65006186 -59638.00855051
entropy T*S EENTRO = -0.02625402
eigenvalues EBANDS = -2367.73584354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44914701 eV
energy without entropy = -413.42289299 energy(sigma->0) = -413.44039567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) : 0.5675027E-02 (-0.3164070E-03)
number of electron 674.0000011 magnetization 20.7500815
augmentation part 200.0259668 magnetization 16.2489229
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051723 electrons x Angstroem
Tr[quadrupol] -14315.275777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.816353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56506E+00 rms(broyden)= 0.56506E+00
rms(prec ) = 0.59179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
8.1730 2.0749 1.5001 1.5001 0.8333 0.7438 0.7438 0.5315 0.5706 0.4532
0.3385 0.3385 0.1094 0.2788 0.2633 0.2264 0.2098 0.1880 0.1567 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46861198
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405148.46329770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45918834
PAW double counting = 61262.58301354 -59638.94039084
entropy T*S EENTRO = -0.02666608
eigenvalues EBANDS = -2367.50985879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44347198 eV
energy without entropy = -413.41680590 energy(sigma->0) = -413.43458329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) : 0.3800298E-02 (-0.5496364E-04)
number of electron 674.0000011 magnetization 22.3804964
augmentation part 200.0261749 magnetization 17.8994223
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051656 electrons x Angstroem
Tr[quadrupol] -14315.278350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.814001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56550E+00 rms(broyden)= 0.56550E+00
rms(prec ) = 0.59210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
7.8866 1.8647 2.0599 1.5443 1.5443 0.7485 0.7485 0.8037 0.5836 0.4648
0.4648 0.4300 0.1094 0.3372 0.3372 0.2743 0.2743 0.2451 0.2092 0.1874
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46626106
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405148.53051661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46344944
PAW double counting = 61262.66715670 -59639.02689379
entropy T*S EENTRO = -0.02649010
eigenvalues EBANDS = -2367.43856592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43967168 eV
energy without entropy = -413.41318158 energy(sigma->0) = -413.43084165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14828
total energy-change (2. order) : 0.2544992E-01 (-0.1613124E-02)
number of electron 674.0000011 magnetization 26.8510315
augmentation part 200.0258407 magnetization 21.5024500
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.050029 electrons x Angstroem
Tr[quadrupol] -14315.257796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.756867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54880E+00 rms(broyden)= 0.54880E+00
rms(prec ) = 0.57981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
7.3872 4.2488 1.9312 1.6381 1.6381 0.7580 0.7580 0.6387 0.6387 0.7299
0.6088 0.5393 0.1094 0.3519 0.3519 0.3033 0.3033 0.2579 0.2579 0.2089
0.1895 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40913192
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405148.97287440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51047781
PAW double counting = 61270.87352522 -59647.22769392
entropy T*S EENTRO = -0.03137610
eigenvalues EBANDS = -2366.96133985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41422176 eV
energy without entropy = -413.38284567 energy(sigma->0) = -413.40376306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17578
total energy-change (2. order) : 0.2691387E+00 (-0.9811612E-02)
number of electron 674.0000011 magnetization 31.0297425
augmentation part 200.0515879 magnetization 23.1315113
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.057652 electrons x Angstroem
Tr[quadrupol] -14315.106450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 2.024563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48083E+00 rms(broyden)= 0.48082E+00
rms(prec ) = 0.50381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
7.5790 6.5454 1.8225 1.8225 1.6205 0.8217 0.8217 0.7478 0.7478 0.6582
0.6582 0.6348 0.4646 0.1094 0.3594 0.3278 0.3278 0.2922 0.2533 0.2499
0.2089 0.1895 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67680305
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405144.94464922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97100036
PAW double counting = 61302.04363545 -59678.48350032
entropy T*S EENTRO = -0.01827337
eigenvalues EBANDS = -2371.37602657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14508307 eV
energy without entropy = -413.12680970 energy(sigma->0) = -413.13899195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17756
total energy-change (2. order) : 0.2661276E+00 (-0.1385063E-01)
number of electron 674.0000011 magnetization 34.2362352
augmentation part 200.0903423 magnetization 24.7606961
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.075746 electrons x Angstroem
Tr[quadrupol] -14314.640828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 2.659977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57762E+00 rms(broyden)= 0.57761E+00
rms(prec ) = 0.58822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
7.9937 7.4107 1.9436 1.9436 1.4547 0.9572 0.9572 0.7386 0.7386 0.7191
0.6245 0.5321 0.5321 0.1094 0.3704 0.3279 0.3279 0.2901 0.2547 0.2461
0.2090 0.1897 0.1993 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31214657
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405126.19463708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54003921
PAW double counting = 61338.97718738 -59715.64900030
entropy T*S EENTRO = -0.00938054
eigenvalues EBANDS = -2390.84123831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87895552 eV
energy without entropy = -412.86957498 energy(sigma->0) = -412.87582867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16503
total energy-change (2. order) : 0.3431746E+00 (-0.5097000E-02)
number of electron 674.0000011 magnetization 28.1255635
augmentation part 200.1228082 magnetization 18.0943687
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.077785 electrons x Angstroem
Tr[quadrupol] -14314.325313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 2.731556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72088E+00 rms(broyden)= 0.72088E+00
rms(prec ) = 0.72720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
8.3657 5.2535 1.8003 1.7465 1.7465 0.6540 0.8637 0.8637 0.7164 0.7164
0.6893 0.6893 0.6478 0.4840 0.1094 0.3586 0.3294 0.3294 0.2923 0.2547
0.2491 0.2089 0.2268 0.1895 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38371674
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405113.92334780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08054419
PAW double counting = 61382.87747425 -59759.90992079
entropy T*S EENTRO = 0.00240803
eigenvalues EBANDS = -2403.03258306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53578089 eV
energy without entropy = -412.53818892 energy(sigma->0) = -412.53658357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17420
total energy-change (2. order) :-0.9893736E+00 (-0.1112776E-01)
number of electron 674.0000011 magnetization 19.7674452
augmentation part 200.0928227 magnetization 11.0818540
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.090238 electrons x Angstroem
Tr[quadrupol] -14314.510667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 3.168900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49832E+00 rms(broyden)= 0.49831E+00
rms(prec ) = 0.50445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
10.5933 2.6179 2.6179 1.9476 1.7636 1.7636 0.9557 0.9557 0.6974 0.6974
0.6795 0.6795 0.6205 0.5183 0.1094 0.3896 0.3362 0.3362 0.3017 0.3017
0.2538 0.2538 0.2089 0.1895 0.2043 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82099907
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405117.85114876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69921842
PAW double counting = 61312.59681217 -59689.16445246
entropy T*S EENTRO = -0.01049034
eigenvalues EBANDS = -2399.60202016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52515450 eV
energy without entropy = -413.51466416 energy(sigma->0) = -413.52165772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.4414509E+00 (-0.2511115E-01)
number of electron 674.0000011 magnetization 11.8475048
augmentation part 200.0584135 magnetization 7.0588531
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.119116 electrons x Angstroem
Tr[quadrupol] -14314.113995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction 4.182998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53882E+00 rms(broyden)= 0.53879E+00
rms(prec ) = 0.54223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
13.8567 3.0221 3.0221 1.9495 1.9495 1.7913 1.0608 1.0608 0.7020 0.7020
0.6329 0.6329 0.6061 0.6061 0.4219 0.1094 0.3447 0.3447 0.3055 0.3055
0.2771 0.2542 0.2472 0.2089 0.1730 0.1896 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83492074
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405096.98321954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74079436
PAW double counting = 61263.76042396 -59640.40202883
entropy T*S EENTRO = -0.02972670
eigenvalues EBANDS = -2420.87369697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96660543 eV
energy without entropy = -413.93687874 energy(sigma->0) = -413.95669653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17825
total energy-change (2. order) :-0.7142557E+00 (-0.2219288E-01)
number of electron 674.0000011 magnetization 5.0828331
augmentation part 200.0660729 magnetization 3.3753946
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.163302 electrons x Angstroem
Tr[quadrupol] -14313.348905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000780 eV
added-field ion interaction 4.760188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46802E+00 rms(broyden)= 0.46799E+00
rms(prec ) = 0.47469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
16.0205 3.0714 3.0714 1.9491 1.9491 1.7723 1.0946 1.0946 0.7043 0.7043
0.6231 0.6231 0.6071 0.6071 0.4275 0.1094 0.3457 0.3457 0.3060 0.3060
0.2710 0.2579 0.2518 0.2518 0.2089 0.1896 0.1731 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41174589
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405065.79292174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62853360
PAW double counting = 61274.98669741 -59652.50781302
entropy T*S EENTRO = 0.01354366
eigenvalues EBANDS = -2451.40657450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68086115 eV
energy without entropy = -414.69440481 energy(sigma->0) = -414.68537570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17280
total energy-change (2. order) :-0.6867938E+00 (-0.1137982E-01)
number of electron 674.0000011 magnetization 4.8422955
augmentation part 200.1145895 magnetization 4.0001029
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.189488 electrons x Angstroem
Tr[quadrupol] -14312.849822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001050 eV
added-field ion interaction 4.958158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22550E+00 rms(broyden)= 0.22549E+00
rms(prec ) = 0.24053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
16.0187 3.0709 3.0709 1.9393 1.9393 1.7518 1.1052 1.1052 0.7039 0.7039
0.6274 0.6274 0.6036 0.6036 0.4388 0.1094 0.2555 0.2555 0.3455 0.3455
0.3047 0.3047 0.2726 0.2551 0.2461 0.2089 0.1730 0.1895 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60944535
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405045.13107652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75534275
PAW double counting = 61258.63609061 -59636.56096910
entropy T*S EENTRO = 0.00608667
eigenvalues EBANDS = -2471.66850228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36765498 eV
energy without entropy = -415.37374164 energy(sigma->0) = -415.36968386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13042
total energy-change (2. order) :-0.1030807E+00 (-0.5185177E-03)
number of electron 674.0000011 magnetization 5.1786686
augmentation part 200.1181281 magnetization 4.4171099
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.186193 electrons x Angstroem
Tr[quadrupol] -14312.702752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction 4.316409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19681E+00 rms(broyden)= 0.19681E+00
rms(prec ) = 0.20970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
17.1958 3.1236 3.1236 2.1240 2.1240 1.5254 1.2613 1.2613 0.8207 0.8207
0.7146 0.7146 0.5800 0.5800 0.5940 0.5940 0.4520 0.1094 0.3539 0.3539
0.3220 0.3220 0.2957 0.2620 0.2529 0.2529 0.2089 0.1731 0.1896 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96773247
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405041.74173001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66341747
PAW double counting = 61267.24319573 -59645.18537503
entropy T*S EENTRO = 0.00513238
eigenvalues EBANDS = -2474.40903624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47073566 eV
energy without entropy = -415.47586804 energy(sigma->0) = -415.47244645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15799
total energy-change (2. order) :-0.2604024E+00 (-0.2597915E-02)
number of electron 674.0000011 magnetization 3.9711787
augmentation part 200.1412925 magnetization 3.2275958
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.187256 electrons x Angstroem
Tr[quadrupol] -14312.038647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction 3.782349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18118E+00 rms(broyden)= 0.18117E+00
rms(prec ) = 0.20192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
19.6869 3.0051 3.0051 2.3875 2.3875 1.4244 1.4244 1.4080 0.8365 0.8365
0.7089 0.7089 0.5694 0.5694 0.6005 0.4895 0.4637 0.4637 0.1094 0.3587
0.3324 0.3324 0.2943 0.2943 0.2536 0.2536 0.2454 0.2089 0.1730 0.1896
0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43366047
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -405019.86365848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30833224
PAW double counting = 61331.17903172 -59709.60118365
entropy T*S EENTRO = 0.00560056
eigenvalues EBANDS = -2495.17884843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73113803 eV
energy without entropy = -415.73673859 energy(sigma->0) = -415.73300489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15732
total energy-change (2. order) :-0.1398282E+00 (-0.2310614E-02)
number of electron 674.0000011 magnetization 2.4284703
augmentation part 200.1840243 magnetization 1.9315889
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.203049 electrons x Angstroem
Tr[quadrupol] -14311.250130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 2.889696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16085E+00 rms(broyden)= 0.16085E+00
rms(prec ) = 0.18252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
21.2791 2.9296 2.9296 2.4914 2.4914 1.4510 1.4510 1.3813 0.8437 0.8437
0.7000 0.7000 0.5696 0.5696 0.6090 0.6090 0.5812 0.4384 0.1094 0.3474
0.3474 0.3240 0.3240 0.3007 0.2568 0.2568 0.2501 0.2089 0.1730 0.1964
0.1895 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54082733
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404992.66280760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98069440
PAW double counting = 61367.21923592 -59746.09127259
entropy T*S EENTRO = 0.00129103
eigenvalues EBANDS = -2520.84486222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87096618 eV
energy without entropy = -415.87225722 energy(sigma->0) = -415.87139653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14948
total energy-change (2. order) :-0.9215731E-01 (-0.1368297E-02)
number of electron 674.0000011 magnetization 0.9779277
augmentation part 200.2073663 magnetization 0.8092560
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.215260 electrons x Angstroem
Tr[quadrupol] -14310.797978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction 1.778958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10839E+00 rms(broyden)= 0.10839E+00
rms(prec ) = 0.12165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
22.4143 2.8675 2.8675 2.5802 2.5802 1.4583 1.4583 1.4606 0.8796 0.8796
0.7241 0.7241 0.7315 0.7315 0.5672 0.5672 0.5446 0.4363 0.4363 0.1094
0.3415 0.3415 0.3257 0.2976 0.2964 0.2531 0.2531 0.2484 0.2089 0.1896
0.1965 0.1730 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42993995
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404977.21632232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77036389
PAW double counting = 61363.38114236 -59742.35857471
entropy T*S EENTRO = -0.00006621
eigenvalues EBANDS = -2534.95553400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96312350 eV
energy without entropy = -415.96305729 energy(sigma->0) = -415.96310143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14545
total energy-change (2. order) :-0.1777048E+00 (-0.1113700E-02)
number of electron 674.0000011 magnetization 0.4131139
augmentation part 200.2160399 magnetization 0.5357625
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.219641 electrons x Angstroem
Tr[quadrupol] -14310.256155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -0.150823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87908E-01 rms(broyden)= 0.87907E-01
rms(prec ) = 0.91989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
22.8774 2.8467 2.8467 2.6872 2.6872 1.6190 1.4795 1.4795 0.8359 0.8359
0.7308 0.7308 0.8271 0.8271 0.5523 0.5523 0.5164 0.5164 0.5244 0.1094
0.3540 0.3540 0.3246 0.3246 0.2934 0.2934 0.2545 0.2545 0.2471 0.2089
0.1896 0.1965 0.1730 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50010356
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404962.12481260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51315037
PAW double counting = 61353.83702237 -59732.75647938
entropy T*S EENTRO = -0.00044573
eigenvalues EBANDS = -2548.09529447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14082834 eV
energy without entropy = -416.14038260 energy(sigma->0) = -416.14067976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14615
total energy-change (2. order) :-0.2264507E+00 (-0.1339425E-02)
number of electron 674.0000011 magnetization 0.3388049
augmentation part 200.2042544 magnetization 0.5673369
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.246345 electrons x Angstroem
Tr[quadrupol] -14310.340536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 8.650898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80894E-01 rms(broyden)= 0.80892E-01
rms(prec ) = 0.90098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
23.1487 2.8553 2.8553 2.8428 2.8428 1.5301 1.5301 1.5241 1.0350 0.8570
0.8570 0.7938 0.7152 0.7152 0.6674 0.5575 0.5575 0.5186 0.5186 0.1094
0.4279 0.3359 0.3359 0.3385 0.3385 0.2996 0.2745 0.2537 0.2537 0.2452
0.2089 0.1896 0.1965 0.1730 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30146001
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404950.51962241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27423262
PAW double counting = 61356.25831622 -59735.04249287
entropy T*S EENTRO = 0.00022287
eigenvalues EBANDS = -2568.62532300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36727900 eV
energy without entropy = -416.36750188 energy(sigma->0) = -416.36735329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14369
total energy-change (2. order) :-0.9907662E-01 (-0.1359298E-02)
number of electron 674.0000011 magnetization 0.2322959
augmentation part 200.2003776 magnetization 0.4671057
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.254109 electrons x Angstroem
Tr[quadrupol] -14310.152449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 12.714358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80895E-01 rms(broyden)= 0.80894E-01
rms(prec ) = 0.91576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
23.2407 2.8657 2.8657 2.8379 2.8379 1.7968 1.7968 1.1614 1.1614 0.9208
0.9208 0.7167 0.7167 0.7799 0.7799 0.5593 0.5593 0.5318 0.5318 0.4647
0.1094 0.3496 0.3496 0.3385 0.3333 0.3038 0.2832 0.2610 0.2516 0.2516
0.2394 0.2089 0.1896 0.1965 0.1730 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36480618
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404939.27006491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15879494
PAW double counting = 61364.93933853 -59743.66309974
entropy T*S EENTRO = -0.00048428
eigenvalues EBANDS = -2583.98157388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46635562 eV
energy without entropy = -416.46587134 energy(sigma->0) = -416.46619419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13238
total energy-change (2. order) :-0.2859773E-01 (-0.7785712E-03)
number of electron 674.0000011 magnetization 0.1766582
augmentation part 200.1990981 magnetization 0.4127231
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.246914 electrons x Angstroem
Tr[quadrupol] -14309.958359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction 13.827800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74457E-01 rms(broyden)= 0.74456E-01
rms(prec ) = 0.79445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
23.2389 2.8675 2.8675 2.8564 2.4975 2.4975 1.7235 1.2233 1.2233 0.8554
0.8554 0.8397 0.8397 0.7243 0.7243 0.5575 0.5575 0.5280 0.5280 0.4921
0.1094 0.4076 0.3516 0.3516 0.3207 0.3207 0.2926 0.2812 0.2537 0.2537
0.2457 0.2089 0.1896 0.1965 0.1730 0.1807 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.47835417
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404932.20004379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12446878
PAW double counting = 61360.53994294 -59739.16098540
entropy T*S EENTRO = -0.00055736
eigenvalues EBANDS = -2592.26206024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49495336 eV
energy without entropy = -416.49439599 energy(sigma->0) = -416.49476757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12910
total energy-change (2. order) :-0.8094457E-01 (-0.7142108E-03)
number of electron 674.0000011 magnetization -0.0319304
augmentation part 200.1948789 magnetization 0.1780545
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.230619 electrons x Angstroem
Tr[quadrupol] -14309.749324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001556 eV
added-field ion interaction 12.915222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49162E-01 rms(broyden)= 0.49161E-01
rms(prec ) = 0.49760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
23.3690 2.8628 2.8628 2.9347 2.9119 2.9119 1.4031 1.4031 1.3709 0.8972
0.8972 0.8096 0.8096 0.7340 0.7340 0.5577 0.5577 0.5827 0.5670 0.5670
0.4434 0.1094 0.3902 0.3416 0.3416 0.3293 0.3124 0.2960 0.2721 0.2542
0.2542 0.2452 0.2089 0.1896 0.1965 0.1730 0.1651 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.56600349
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404927.39440046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05786907
PAW double counting = 61346.32499480 -59724.75682456
entropy T*S EENTRO = -0.00056893
eigenvalues EBANDS = -2596.35889888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57589793 eV
energy without entropy = -416.57532900 energy(sigma->0) = -416.57570828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12677
total energy-change (2. order) :-0.9128353E-01 (-0.5419670E-03)
number of electron 674.0000011 magnetization -0.2305135
augmentation part 200.1834469 magnetization -0.0264963
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.219228 electrons x Angstroem
Tr[quadrupol] -14309.624804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction 12.277293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54371E-01 rms(broyden)= 0.54370E-01
rms(prec ) = 0.58276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
23.5740 4.0594 2.8672 2.8672 2.8523 2.8523 1.5476 1.5476 1.3498 0.9044
0.9044 0.8884 0.8884 0.7213 0.7213 0.5597 0.5597 0.6011 0.6011 0.5208
0.4923 0.4923 0.1094 0.3569 0.3569 0.3268 0.3268 0.2968 0.2968 0.2679
0.2539 0.2539 0.2447 0.2089 0.1896 0.1965 0.1730 0.1650 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92822498
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404925.36453572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00986179
PAW double counting = 61326.62552347 -59704.81249378
entropy T*S EENTRO = -0.00008061
eigenvalues EBANDS = -2598.03960913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66718145 eV
energy without entropy = -416.66710084 energy(sigma->0) = -416.66715458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13285
total energy-change (2. order) :-0.2780826E-01 (-0.1142652E-02)
number of electron 674.0000011 magnetization 0.0864188
augmentation part 200.1795972 magnetization 0.2724690
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.203879 electrons x Angstroem
Tr[quadrupol] -14309.262588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001216 eV
added-field ion interaction 10.809429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65957E-01 rms(broyden)= 0.65956E-01
rms(prec ) = 0.73871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.4051 5.6218 2.8656 2.8656 2.5420 2.5420 1.5547 1.5547 1.5795 1.0587
1.0587 0.8235 0.8235 0.7249 0.7249 0.5590 0.5590 0.6521 0.6521 0.5476
0.5476 0.4849 0.1094 0.3757 0.3757 0.3335 0.3335 0.3192 0.2997 0.2930
0.2669 0.2538 0.2538 0.2446 0.2089 0.1896 0.1965 0.1730 0.1649 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46055029
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404916.46775048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98463740
PAW double counting = 61321.38719832 -59699.47939606
entropy T*S EENTRO = 0.00011084
eigenvalues EBANDS = -2605.56626756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69498971 eV
energy without entropy = -416.69510055 energy(sigma->0) = -416.69502665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) :-0.5277977E-01 (-0.6436100E-03)
number of electron 674.0000011 magnetization 0.2308147
augmentation part 200.1905239 magnetization 0.3198680
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.190026 electrons x Angstroem
Tr[quadrupol] -14308.890655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction 8.941010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33059E-01 rms(broyden)= 0.33057E-01
rms(prec ) = 0.35081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
23.2619 7.1328 2.8603 2.8603 2.6140 2.6140 2.1805 1.2486 1.2486 1.2509
1.2509 0.8501 0.8501 0.7263 0.7263 0.7305 0.5581 0.5581 0.6582 0.5583
0.5297 0.5297 0.1094 0.4175 0.3926 0.3403 0.3403 0.3321 0.3145 0.2923
0.2923 0.2633 0.2537 0.2537 0.2447 0.2089 0.1896 0.1965 0.1730 0.1649
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59229116
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404906.06437527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87143274
PAW double counting = 61338.82008696 -59717.09096739
entropy T*S EENTRO = -0.00048074
eigenvalues EBANDS = -2613.86168448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74776948 eV
energy without entropy = -416.74728874 energy(sigma->0) = -416.74760924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.9198510E-01 (-0.3807363E-03)
number of electron 674.0000011 magnetization 0.1535600
augmentation part 200.1985140 magnetization 0.1754122
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.180302 electrons x Angstroem
Tr[quadrupol] -14308.652282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000951 eV
added-field ion interaction 7.945543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21756E-01 rms(broyden)= 0.21755E-01
rms(prec ) = 0.22574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
23.3832 8.0223 2.8613 2.8613 2.7210 2.7210 2.2764 1.3238 1.3238 1.1527
1.1527 0.8742 0.8742 0.7243 0.7243 0.8310 0.5572 0.5572 0.6514 0.5307
0.5307 0.5232 0.4614 0.4614 0.1094 0.3514 0.3514 0.3256 0.3256 0.3026
0.3026 0.2763 0.2596 0.2536 0.2536 0.2450 0.2089 0.1896 0.1965 0.1730
0.1649 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59692919
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404899.00547412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73727094
PAW double counting = 61349.23777514 -59727.65094368
entropy T*S EENTRO = -0.00087502
eigenvalues EBANDS = -2619.74036459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83975459 eV
energy without entropy = -416.83887957 energy(sigma->0) = -416.83946291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.7973913E-01 (-0.8242583E-04)
number of electron 674.0000011 magnetization -0.0223363
augmentation part 200.2002691 magnetization -0.0091091
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.173409 electrons x Angstroem
Tr[quadrupol] -14308.548232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000880 eV
added-field ion interaction 7.124376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14988E-01 rms(broyden)= 0.14988E-01
rms(prec ) = 0.15779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
23.7066 9.1795 2.8653 2.8653 2.7363 2.7363 2.2953 1.4682 1.4682 1.0688
1.0688 1.0686 0.8681 0.8681 0.7240 0.7240 0.6550 0.6550 0.6634 0.5574
0.5574 0.5452 0.5452 0.4608 0.1094 0.3740 0.3546 0.3487 0.3279 0.3279
0.2960 0.2960 0.2089 0.2696 0.2540 0.2540 0.2444 0.2504 0.1896 0.1965
0.1730 0.1649 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77583446
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404896.65873303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64893977
PAW double counting = 61351.27080000 -59729.73217396
entropy T*S EENTRO = -0.00088509
eigenvalues EBANDS = -2621.20920342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91949372 eV
energy without entropy = -416.91860863 energy(sigma->0) = -416.91919869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.6270271E-01 (-0.3860152E-04)
number of electron 674.0000011 magnetization -0.1123507
augmentation part 200.1997230 magnetization -0.0796901
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.163942 electrons x Angstroem
Tr[quadrupol] -14308.500065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction 6.246292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10806E-01 rms(broyden)= 0.10806E-01
rms(prec ) = 0.12218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
23.8203 10.2794 2.8662 2.8662 2.6911 2.6911 2.2434 1.5683 1.5683 1.2723
1.1499 1.1499 0.8545 0.8545 0.7254 0.7254 0.6924 0.6924 0.6588 0.5575
0.5575 0.5798 0.5798 0.4645 0.4645 0.1094 0.3555 0.3555 0.3407 0.3268
0.3268 0.2956 0.2956 0.2089 0.2673 0.2540 0.2540 0.2440 0.2476 0.1896
0.1965 0.1730 0.1649 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.89784385
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404896.47480074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59568598
PAW double counting = 61349.45375171 -59727.91217043
entropy T*S EENTRO = -0.00091376
eigenvalues EBANDS = -2620.52752058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98219643 eV
energy without entropy = -416.98128267 energy(sigma->0) = -416.98189184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) :-0.2232104E-01 (-0.2186309E-04)
number of electron 674.0000011 magnetization -0.0771459
augmentation part 200.1982826 magnetization -0.0349916
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.155278 electrons x Angstroem
Tr[quadrupol] -14308.484485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000705 eV
added-field ion interaction 5.452881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98979E-02 rms(broyden)= 0.98976E-02
rms(prec ) = 0.11709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
23.7210 11.0897 2.9972 2.9972 2.4698 2.4698 1.6722 1.6722 1.1529 0.9322
0.9322 0.7810 0.7810 0.7826 0.5668 0.5668 0.6009 0.6009 0.5315 0.5315
0.4893 0.1176 0.3815 0.3555 0.3555 0.3400 0.1650 0.1671 0.1731 0.1896
0.1965 0.2089 0.3061 0.3061 0.2909 0.2668 0.2541 0.2541 0.2441 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10451288
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404897.23839452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58621644
PAW double counting = 61347.27187614 -59725.71058174
entropy T*S EENTRO = -0.00086434
eigenvalues EBANDS = -2619.00320988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00451747 eV
energy without entropy = -417.00365313 energy(sigma->0) = -417.00422936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9967
total energy-change (2. order) :-0.6785598E-02 (-0.9386894E-05)
number of electron 674.0000011 magnetization -0.0550707
augmentation part 200.1965587 magnetization -0.0257211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.150334 electrons x Angstroem
Tr[quadrupol] -14308.502848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction 5.279286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56752E-02 rms(broyden)= 0.56749E-02
rms(prec ) = 0.65226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
23.7324 11.4558 2.9994 2.9994 2.5912 2.5912 1.7208 1.7208 1.2078 0.9792
0.9792 0.8416 0.7549 0.7549 0.5602 0.5602 0.5924 0.5924 0.5394 0.5394
0.5454 0.4405 0.1179 0.3668 0.3668 0.3535 0.3230 0.1650 0.1671 0.1731
0.1896 0.1966 0.2089 0.3034 0.2992 0.2844 0.2659 0.2540 0.2540 0.2438
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93096273
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404898.25363837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58964423
PAW double counting = 61346.88909120 -59725.31789209
entropy T*S EENTRO = -0.00083087
eigenvalues EBANDS = -2617.83456744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01130307 eV
energy without entropy = -417.01047219 energy(sigma->0) = -417.01102611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8127
total energy-change (2. order) :-0.2264461E-02 (-0.4720200E-05)
number of electron 674.0000011 magnetization -0.0592878
augmentation part 200.1964239 magnetization -0.0385767
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.146395 electrons x Angstroem
Tr[quadrupol] -14308.495188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000627 eV
added-field ion interaction 4.704155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35701E-02 rms(broyden)= 0.35699E-02
rms(prec ) = 0.41001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
23.7491 11.6880 2.9955 2.9955 2.6339 2.6339 1.9013 1.6975 1.3483 1.0235
1.0235 0.8975 0.7772 0.7772 0.7286 0.5170 0.5170 0.5586 0.5586 0.5970
0.5970 0.4369 0.4369 0.1210 0.3561 0.3561 0.3516 0.1731 0.1650 0.1671
0.1896 0.1967 0.2089 0.3183 0.3003 0.3003 0.2730 0.2652 0.2538 0.2538
0.2437 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35586587
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404898.84205322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59103730
PAW double counting = 61346.85748973 -59725.28997720
entropy T*S EENTRO = -0.00086531
eigenvalues EBANDS = -2616.67099225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01356753 eV
energy without entropy = -417.01270221 energy(sigma->0) = -417.01327909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7551
total energy-change (2. order) :-0.1415788E-02 (-0.2701168E-05)
number of electron 674.0000011 magnetization -0.0411148
augmentation part 200.1960809 magnetization -0.0231384
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.142395 electrons x Angstroem
Tr[quadrupol] -14308.496022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction 4.150767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35263E-02 rms(broyden)= 0.35261E-02
rms(prec ) = 0.38304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
23.6660 11.8117 2.9744 2.9744 2.9214 2.3137 2.3137 1.5459 1.4693 1.0706
1.0706 0.7819 0.7819 0.8830 0.8261 0.5243 0.5243 0.5683 0.5683 0.5906
0.5906 0.4852 0.4852 0.1204 0.3820 0.3513 0.3513 0.3472 0.1650 0.1671
0.1731 0.1896 0.1967 0.2089 0.3122 0.3007 0.3007 0.2686 0.2626 0.2538
0.2538 0.2437 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80251129
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404899.76819333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59437720
PAW double counting = 61346.07235201 -59724.50467865
entropy T*S EENTRO = -0.00085918
eigenvalues EBANDS = -2615.19642020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01498332 eV
energy without entropy = -417.01412414 energy(sigma->0) = -417.01469692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6802
total energy-change (2. order) :-0.5913971E-03 (-0.1478082E-05)
number of electron 674.0000011 magnetization -0.0109884
augmentation part 200.1958449 magnetization 0.0013457
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.139551 electrons x Angstroem
Tr[quadrupol] -14308.489897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction 3.651501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28851E-02 rms(broyden)= 0.28849E-02
rms(prec ) = 0.32689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
23.5866 11.9005 2.9663 2.9663 3.1232 2.4276 2.4276 1.5073 1.5073 1.1386
1.1386 0.9041 0.9041 0.7947 0.7947 0.5352 0.5352 0.6129 0.5668 0.5668
0.5766 0.5766 0.4864 0.1204 0.4140 0.3572 0.3572 0.3509 0.1731 0.1671
0.1650 0.1896 0.1967 0.2089 0.3187 0.3023 0.3023 0.2882 0.2684 0.2589
0.2538 0.2538 0.2437 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30326926
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404900.41717099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59688553
PAW double counting = 61345.58885826 -59724.01987151
entropy T*S EENTRO = -0.00088162
eigenvalues EBANDS = -2614.05259119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01557471 eV
energy without entropy = -417.01469309 energy(sigma->0) = -417.01528084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6802
total energy-change (2. order) :-0.5865904E-03 (-0.1459391E-05)
number of electron 674.0000011 magnetization 0.0041196
augmentation part 200.1956311 magnetization 0.0086677
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.136778 electrons x Angstroem
Tr[quadrupol] -14308.483885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction 3.170834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18644E-02 rms(broyden)= 0.18641E-02
rms(prec ) = 0.22509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
21.1095 11.8757 3.0827 3.0827 3.4538 2.4748 1.7824 1.3243 1.3243 0.9837
0.9837 0.8021 0.8021 0.5588 0.5588 0.6556 0.6330 0.6330 0.4487 0.4487
0.4607 0.3717 0.3717 0.3623 0.1535 0.1655 0.1666 0.1735 0.3192 0.3192
0.1902 0.1968 0.3049 0.2786 0.2658 0.2400 0.2574 0.2574 0.2496 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82262420
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404901.10570367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59942206
PAW double counting = 61345.18145511 -59723.61139564
entropy T*S EENTRO = -0.00087685
eigenvalues EBANDS = -2612.88761407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01616130 eV
energy without entropy = -417.01528446 energy(sigma->0) = -417.01586902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.4614002E-03 (-0.1102641E-05)
number of electron 674.0000011 magnetization -0.0008798
augmentation part 200.1954879 magnetization -0.0000817
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.134974 electrons x Angstroem
Tr[quadrupol] -14308.473832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction 2.726301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14548E-02 rms(broyden)= 0.14545E-02
rms(prec ) = 0.17304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
21.0564 11.9146 3.7892 3.1113 3.1113 2.5072 1.8117 1.3753 1.3753 0.9968
0.9968 0.8074 0.8074 0.5544 0.5544 0.6560 0.6371 0.6371 0.5755 0.4332
0.4332 0.4479 0.3727 0.3727 0.1543 0.1652 0.1666 0.1737 0.1903 0.1967
0.3285 0.3184 0.3184 0.3033 0.2755 0.2635 0.2590 0.2399 0.2445 0.2493
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37810585
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404901.64373862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60145911
PAW double counting = 61344.78652282 -59723.21520359
entropy T*S EENTRO = -0.00088252
eigenvalues EBANDS = -2611.90881330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01662270 eV
energy without entropy = -417.01574018 energy(sigma->0) = -417.01632853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6384
total energy-change (2. order) :-0.3753059E-03 (-0.5460036E-06)
number of electron 674.0000011 magnetization -0.0083509
augmentation part 200.1954684 magnetization -0.0071014
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.134203 electrons x Angstroem
Tr[quadrupol] -14308.437377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction 1.909912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99873E-03 rms(broyden)= 0.99823E-03
rms(prec ) = 0.11146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
21.1574 11.9288 4.2972 3.1110 3.1110 2.5190 1.7780 1.4668 1.4668 1.0161
1.0161 0.8166 0.8166 0.8422 0.5485 0.5485 0.6584 0.6452 0.6323 0.4485
0.4485 0.4414 0.3708 0.3708 0.1543 0.3387 0.3206 0.3206 0.1653 0.1664
0.1737 0.3027 0.1905 0.1966 0.2155 0.2774 0.2687 0.2644 0.2521 0.2441
0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56172298
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404901.87968501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60207550
PAW double counting = 61344.60936380 -59723.03916008
entropy T*S EENTRO = -0.00088141
eigenvalues EBANDS = -2610.85636134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01699801 eV
energy without entropy = -417.01611660 energy(sigma->0) = -417.01670421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.3048869E-03 (-0.4525060E-06)
number of electron 674.0000011 magnetization -0.0083910
augmentation part 200.1954361 magnetization -0.0060265
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.133797 electrons x Angstroem
Tr[quadrupol] -14308.360291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction 0.307327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88162E-03 rms(broyden)= 0.88105E-03
rms(prec ) = 0.96607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
21.2568 11.9292 4.3273 3.1278 3.1278 2.5449 1.7766 1.7766 1.2113 1.2113
0.9733 0.9733 0.8178 0.8178 0.5570 0.5570 0.6569 0.6569 0.6232 0.5392
0.4471 0.4471 0.3908 0.3561 0.3561 0.3291 0.3230 0.3230 0.1544 0.1638
0.1666 0.1738 0.1827 0.1905 0.1965 0.3014 0.2749 0.2652 0.2652 0.2517
0.2440 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95914074
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404902.12630602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60288861
PAW double counting = 61344.48151517 -59722.91321273
entropy T*S EENTRO = -0.00087209
eigenvalues EBANDS = -2609.00638412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01730290 eV
energy without entropy = -417.01643081 energy(sigma->0) = -417.01701220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) :-0.7578082E-04 (-0.2313760E-06)
number of electron 674.0000011 magnetization -0.0016838
augmentation part 200.1954009 magnetization 0.0007187
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.131408 electrons x Angstroem
Tr[quadrupol] -14308.616423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction 5.398805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21505E-02 rms(broyden)= 0.21502E-02
rms(prec ) = 0.30482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
21.2530 11.9571 4.6234 3.0986 3.0986 2.6045 2.2507 1.5252 1.3309 1.3309
0.9776 0.9776 0.8164 0.8164 0.7631 0.7254 0.5528 0.5528 0.6319 0.6063
0.0392 0.5142 0.4377 0.4377 0.3931 0.3608 0.3608 0.3306 0.3306 0.1644
0.1670 0.1736 0.1829 0.1893 0.1966 0.3035 0.2972 0.2728 0.2652 0.2652
0.2541 0.2438 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05063744
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404902.18792936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60303045
PAW double counting = 61344.54845200 -59722.98136525
entropy T*S EENTRO = -0.00088331
eigenvalues EBANDS = -2614.03524820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01737868 eV
energy without entropy = -417.01649537 energy(sigma->0) = -417.01708424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4901
total energy-change (2. order) :-0.9158374E-04 (-0.1697920E-06)
number of electron 674.0000011 magnetization -0.0022560
augmentation part 200.1953788 magnetization -0.0013802
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.129647 electrons x Angstroem
Tr[quadrupol] -14308.734683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 7.647354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23264E-02 rms(broyden)= 0.23262E-02
rms(prec ) = 0.34133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
12.2826 4.4512 4.0402 2.1946 2.1946 2.3644 2.3644 1.3628 1.1203 1.1203
0.8635 0.8635 0.8412 0.8412 0.5938 0.5938 0.6893 0.0223 0.6096 0.6096
0.5226 0.5226 0.3863 0.3637 0.3637 0.1643 0.1670 0.1728 0.1867 0.1964
0.3287 0.3188 0.2952 0.2883 0.2717 0.2651 0.2361 0.2473 0.2459 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29919975
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404902.29063124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60328453
PAW double counting = 61344.58489718 -59723.01817108
entropy T*S EENTRO = -0.00088503
eigenvalues EBANDS = -2616.18109191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01747026 eV
energy without entropy = -417.01658523 energy(sigma->0) = -417.01717525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3170
total energy-change (2. order) : 0.9485957E-06 (-0.2997362E-07)
number of electron 674.0000011 magnetization -0.0022560
augmentation part 200.1953788 magnetization -0.0013802
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.129127 electrons x Angstroem
Tr[quadrupol] -14308.793468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction 8.772505 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42435519
Ewald energy TEWEN = 355062.03529423
-Hartree energ DENC = -404902.29635934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60328385
PAW double counting = 61344.57015814 -59723.00323529
entropy T*S EENTRO = -0.00088803
eigenvalues EBANDS = -2617.30071137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01746931 eV
energy without entropy = -417.01658128 energy(sigma->0) = -417.01717330
--------------------------------------------------------------------------------------------------------
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 -73.9801 2 -73.9719 3 -73.9764 4 -73.9778 5 -73.9732
6 -73.9619 7 -73.9687 8 -73.9679 9 -73.9822 10 -73.9708
11 -73.9814 12 -73.9643 13 -73.9779 14 -73.9828 15 -73.9810
16 -73.9751 17 -74.5048 18 -74.5055 19 -74.4908 20 -74.4958
21 -74.4989 22 -74.4973 23 -74.4820 24 -74.5057 25 -74.4883
26 -74.4938 27 -74.4992 28 -74.4973 29 -74.5038 30 -74.5073
31 -74.5029 32 -74.4910 33 -74.5095 34 -74.4964 35 -74.5283
36 -74.5112 37 -74.5065 38 -74.5014 39 -74.5041 40 -74.5134
41 -74.4893 42 -74.4882 43 -74.4926 44 -74.4885 45 -74.4826
46 -74.5013 47 -74.5550 48 -74.4939 49 -73.9728 50 -73.9994
51 -74.0191 52 -74.0064 53 -74.1782 54 -73.9655 55 -73.9913
56 -74.0076 57 -74.0067 58 -73.9885 59 -74.0052 60 -73.9896
61 -74.0035 62 -74.0003 63 -73.9757 64 -74.0102 65 -41.2850
66 -39.5889 67 -39.4096 68 -40.6568 69 -77.0394 70 -76.9094
71 -77.1040 72 -75.3807 73 -94.8912
E-fermi : -0.3321 XC(G=0): -5.1210 alpha+bet : -5.3708
Fermi energy: -0.3320748379
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2317 1.00000
2 -21.3036 1.00000
3 -21.1918 1.00000
4 -19.7796 1.00000
5 -12.7133 1.00000
6 -10.0036 1.00000
7 -9.9275 1.00000
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9 -8.5776 1.00000
10 -8.1072 1.00000
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12 -8.0959 1.00000
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25 -7.0178 1.00000
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27 -7.0017 1.00000
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55 -6.0927 1.00000
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60 -5.9090 1.00000
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62 -5.8941 1.00000
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65 -5.8317 1.00000
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84 -5.2566 1.00000
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288 -1.4046 1.00000
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290 -1.3928 1.00000
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294 -1.3582 1.00000
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299 -1.0840 1.00000
300 -1.0662 1.00000
301 -0.8822 1.00000
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305 -0.8636 1.00000
306 -0.8585 1.00000
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309 -0.7240 1.00000
310 -0.6882 1.00000
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316 -0.5539 1.00000
317 -0.5456 1.00000
318 -0.4988 1.00001
319 -0.4676 1.00043
320 -0.4630 1.00067
321 -0.4606 1.00084
322 -0.3637 0.93377
323 -0.3450 0.71092
324 -0.3049 0.10695
325 -0.3013 0.07348
326 -0.3011 0.07107
327 -0.2948 0.02524
328 -0.2929 0.01421
329 -0.2915 0.00721
330 -0.2897 -0.00106
331 -0.2848 -0.01850
332 -0.2820 -0.02519
333 -0.2775 -0.03216
334 -0.2766 -0.03306
335 -0.2627 -0.03225
336 -0.2328 -0.00837
337 -0.2321 -0.00802
338 -0.2272 -0.00574
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340 -0.0838 -0.00000
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349 -0.0293 -0.00000
350 -0.0276 -0.00000
351 -0.0236 -0.00000
352 -0.0202 -0.00000
353 0.0839 -0.00000
354 0.2410 -0.00000
355 0.2447 -0.00000
356 0.2525 -0.00000
357 0.2843 -0.00000
358 0.2850 -0.00000
359 0.2856 -0.00000
360 0.3579 -0.00000
361 0.6063 -0.00000
362 0.6216 -0.00000
363 0.6746 -0.00000
364 1.7301 0.00000
365 1.7334 0.00000
366 1.7362 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77360
E6 (eV) : -19.9768
E8 (eV) : -17.7968
% 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 390479.40153390206.89740************ -215.19878 -211.47604 -27.90014
Hartree400747.49448400464.62062************ -158.22415 -174.12529 18.60868
E(xc) -2991.13635 -2990.95668 -3009.19570 -0.20471 -0.17230 -0.22457
Local ************************809783.32331 361.70204 388.12466 -0.10547
n-local 306.55964 302.46045 242.85048 0.43061 1.96401 1.24018
augment 3337.24937 3338.17957 3448.71827 0.28056 -1.14521 -0.21583
Kinetic 9878.47406 9859.88422 10140.71078 10.57062 -1.25177 9.43542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75096 -39.68191 -26.83858 0.02101 0.01926 -0.01504
-------------------------------------------------------------------------------------
Total -71.48620 -67.68208 0.22531 -0.62279 1.93733 0.82323
in kB -37.03393 -35.06318 0.11672 -0.32264 1.00365 0.42648
external pressure = -23.99 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
-----------------------------------------------------------------------------------------------
-.315E+00 -.389E-01 0.288E+04 0.302E+00 0.539E-01 -.287E+04 0.122E-01 -.833E-02 -.103E+01 -.229E-02 -.444E-02 -.498E-01
0.134E+00 0.321E+00 0.288E+04 -.135E+00 -.303E+00 -.288E+04 0.794E-02 -.105E-01 -.974E+00 -.406E-02 -.183E-02 -.506E-01
0.534E+00 -.486E+00 0.287E+04 -.498E+00 0.479E+00 -.287E+04 -.350E-01 0.158E-01 -.100E+01 0.135E-02 -.938E-03 -.496E-01
0.130E+01 0.925E-01 0.287E+04 -.130E+01 -.565E-01 -.287E+04 -.102E-01 -.374E-01 -.996E+00 0.275E-02 0.871E-03 -.501E-01
0.544E+00 0.280E-01 0.287E+04 -.552E+00 -.494E-01 -.287E+04 0.668E-02 0.268E-01 -.103E+01 -.999E-03 -.133E-02 -.483E-01
0.575E+00 0.158E+01 0.287E+04 -.567E+00 -.153E+01 -.287E+04 -.509E-02 -.558E-01 -.104E+01 0.446E-02 0.394E-02 -.498E-01
0.327E+00 0.620E+00 0.288E+04 -.291E+00 -.630E+00 -.287E+04 -.405E-01 0.150E-01 -.103E+01 0.283E-02 0.272E-02 -.493E-01
0.579E+00 0.439E+00 0.288E+04 -.601E+00 -.438E+00 -.288E+04 0.299E-01 -.379E-03 -.101E+01 -.318E-02 0.152E-02 -.492E-01
-.202E+00 -.456E+00 0.287E+04 0.219E+00 0.484E+00 -.287E+04 -.173E-01 -.258E-01 -.101E+01 0.403E-02 -.694E-03 -.524E-01
-.346E+00 -.117E+01 0.288E+04 0.317E+00 0.117E+01 -.287E+04 0.272E-01 0.124E-01 -.103E+01 -.118E-02 -.554E-02 -.505E-01
-.124E+01 -.113E+00 0.287E+04 0.123E+01 0.121E+00 -.287E+04 0.156E-01 0.901E-03 -.992E+00 -.272E-02 -.343E-02 -.528E-01
0.104E+00 -.124E+01 0.288E+04 -.101E+00 0.126E+01 -.288E+04 0.785E-03 -.962E-02 -.971E+00 0.212E-02 -.171E-02 -.506E-01
-.568E+00 0.738E+00 0.287E+04 0.586E+00 -.738E+00 -.287E+04 -.253E-01 -.350E-03 -.105E+01 0.333E-02 0.447E-02 -.530E-01
-.471E+00 0.311E+00 0.287E+04 0.485E+00 -.303E+00 -.287E+04 -.113E-01 -.903E-02 -.102E+01 0.138E-02 0.420E-02 -.514E-01
-.661E+00 0.366E+00 0.287E+04 0.664E+00 -.366E+00 -.287E+04 0.903E-03 -.314E-02 -.984E+00 -.462E-02 0.203E-02 -.528E-01
-.209E+00 -.296E+00 0.288E+04 0.189E+00 0.295E+00 -.288E+04 0.273E-01 0.259E-02 -.102E+01 -.320E-02 0.189E-03 -.504E-01
0.901E+00 -.214E+01 0.107E+04 -.904E+00 0.216E+01 -.107E+04 -.595E-03 -.881E-02 -.419E+00 -.229E-02 -.694E-02 -.169E+00
-.595E+00 0.554E+00 0.107E+04 0.593E+00 -.539E+00 -.107E+04 -.187E-01 -.161E-01 -.435E+00 0.483E-03 -.159E-02 -.171E+00
-.242E+01 -.178E+01 0.107E+04 0.239E+01 0.184E+01 -.107E+04 0.329E-01 -.498E-01 -.425E+00 -.251E-02 -.339E-02 -.169E+00
0.500E+01 0.695E+00 0.107E+04 -.497E+01 -.667E+00 -.107E+04 -.478E-01 -.266E-01 -.416E+00 -.268E-02 -.241E-02 -.169E+00
-.642E+00 0.163E+01 0.107E+04 0.625E+00 -.162E+01 -.107E+04 0.261E-01 -.126E-01 -.409E+00 -.593E-02 -.266E-02 -.169E+00
0.240E+01 0.451E+01 0.107E+04 -.239E+01 -.453E+01 -.107E+04 -.120E-01 -.906E-02 -.408E+00 -.666E-02 0.187E-02 -.171E+00
0.124E+01 -.591E+00 0.107E+04 -.123E+01 0.615E+00 -.107E+04 -.278E-02 -.386E-01 -.361E+00 -.250E-02 0.362E-03 -.169E+00
0.322E+01 0.309E+01 0.107E+04 -.314E+01 -.309E+01 -.107E+04 -.105E+00 -.259E-01 -.481E+00 0.956E-04 0.209E-02 -.171E+00
-.463E+01 0.100E+01 0.107E+04 0.458E+01 -.942E+00 -.107E+04 0.669E-01 -.745E-01 -.473E+00 0.264E-02 0.402E-02 -.170E+00
-.112E+01 -.653E+01 0.107E+04 0.113E+01 0.655E+01 -.107E+04 -.201E-02 -.138E-01 -.383E+00 0.324E-02 -.122E-02 -.169E+00
0.275E+00 0.103E+01 0.108E+04 -.271E+00 -.104E+01 -.107E+04 0.125E-01 -.152E-02 -.442E+00 -.463E-03 0.266E-02 -.169E+00
0.242E+01 -.693E+01 0.107E+04 -.240E+01 0.693E+01 -.107E+04 -.224E-01 0.279E-01 -.398E+00 0.154E-02 -.475E-02 -.168E+00
-.284E+01 0.384E+01 0.107E+04 0.285E+01 -.384E+01 -.107E+04 -.103E-01 -.231E-01 -.405E+00 0.662E-02 0.565E-02 -.171E+00
-.831E+00 -.432E-01 0.107E+04 0.827E+00 0.311E-01 -.107E+04 -.262E-03 0.197E-01 -.449E+00 0.246E-02 -.134E-02 -.169E+00
-.259E+01 0.553E+01 0.107E+04 0.252E+01 -.551E+01 -.107E+04 0.101E+00 -.355E-01 -.457E+00 -.100E-03 0.542E-02 -.171E+00
0.336E+00 -.296E+01 0.106E+04 -.321E+00 0.282E+01 -.106E+04 -.182E-01 0.133E+00 -.519E+00 0.595E-02 0.217E-02 -.170E+00
0.828E+01 0.195E+02 -.744E+03 -.819E+01 -.195E+02 0.744E+03 -.704E-01 -.756E-01 0.232E+00 -.247E-02 0.460E-02 -.172E+00
0.165E+02 -.548E+01 -.738E+03 -.165E+02 0.548E+01 0.737E+03 -.765E-02 -.118E-01 0.294E+00 -.125E-02 -.925E-03 -.174E+00
0.126E+02 0.119E+02 -.760E+03 -.127E+02 -.118E+02 0.760E+03 -.271E-01 -.580E-01 0.325E+00 -.299E-02 0.136E-02 -.175E+00
0.345E+01 -.316E+01 -.759E+03 -.349E+01 0.312E+01 0.759E+03 0.177E-01 0.360E-01 0.395E+00 -.444E-03 -.207E-02 -.174E+00
0.250E+01 0.147E+02 -.767E+03 -.246E+01 -.147E+02 0.766E+03 -.467E-01 -.331E-01 0.389E+00 -.139E-02 -.132E-02 -.170E+00
-.448E+01 -.665E+01 -.771E+03 0.446E+01 0.664E+01 0.770E+03 0.331E-01 0.126E-01 0.404E+00 -.312E-02 -.422E-02 -.172E+00
0.323E+01 0.646E+01 -.770E+03 -.323E+01 -.649E+01 0.770E+03 0.381E-02 0.341E-01 0.419E+00 -.485E-02 -.167E-02 -.173E+00
0.712E+01 -.800E+01 -.764E+03 -.709E+01 0.805E+01 0.764E+03 -.291E-01 -.414E-01 0.375E+00 0.144E-03 -.527E-02 -.171E+00
-.166E+02 -.758E+01 -.751E+03 0.166E+02 0.752E+01 0.751E+03 0.180E-01 0.786E-01 0.389E+00 -.857E-04 0.854E-03 -.174E+00
-.983E+01 0.158E+02 -.742E+03 0.990E+01 -.158E+02 0.742E+03 -.569E-01 -.415E-01 0.498E+00 0.275E-02 0.579E-02 -.172E+00
-.403E+01 -.753E+01 -.733E+03 0.399E+01 0.756E+01 0.733E+03 0.472E-01 -.476E-01 0.162E+00 0.181E-02 0.175E-02 -.174E+00
-.103E+02 0.761E+01 -.767E+03 0.102E+02 -.761E+01 0.767E+03 0.656E-01 -.252E-01 0.355E+00 0.272E-02 0.217E-02 -.174E+00
-.680E+01 -.179E+02 -.757E+03 0.681E+01 0.179E+02 0.757E+03 -.115E-01 0.529E-02 0.382E+00 0.385E-05 -.154E-02 -.174E+00
-.119E+01 -.122E+01 -.770E+03 0.114E+01 0.124E+01 0.770E+03 0.397E-01 -.480E-01 0.456E+00 0.165E-02 0.993E-03 -.175E+00
0.453E+01 -.248E+02 -.774E+03 -.452E+01 0.245E+02 0.774E+03 -.273E-01 0.299E+00 -.248E-01 0.290E-02 -.167E-02 -.173E+00
-.465E+01 0.675E+01 -.767E+03 0.467E+01 -.671E+01 0.767E+03 0.334E-02 -.660E-01 0.438E+00 0.462E-02 0.108E-02 -.171E+00
0.127E+02 0.625E+02 -.245E+04 -.123E+02 -.629E+02 0.245E+04 -.443E+00 0.400E+00 0.693E+00 0.142E-02 0.107E-02 -.548E-01
0.290E+02 0.633E+02 -.260E+04 -.290E+02 -.633E+02 0.260E+04 -.830E-01 0.310E-01 0.106E+01 -.109E-02 -.222E-03 -.516E-01
0.740E+02 0.583E+02 -.250E+04 -.746E+02 -.595E+02 0.250E+04 0.524E+00 0.115E+01 0.215E+01 -.229E-02 0.742E-03 -.576E-01
-.108E+02 0.744E+02 -.258E+04 0.108E+02 -.743E+02 0.258E+04 -.174E-02 -.984E-01 0.731E+00 0.190E-02 0.406E-03 -.497E-01
0.241E+02 -.911E+02 -.244E+04 -.235E+02 0.921E+02 0.244E+04 -.598E+00 -.103E+01 0.258E+01 -.264E-03 0.209E-03 -.554E-01
0.140E+02 -.268E+02 -.261E+04 -.141E+02 0.269E+02 0.261E+04 0.918E-01 -.197E+00 0.983E+00 0.261E-04 0.751E-04 -.513E-01
0.557E+02 -.264E+02 -.257E+04 -.562E+02 0.267E+02 0.257E+04 0.519E+00 -.247E+00 0.135E+01 -.174E-02 -.920E-03 -.561E-01
0.797E+01 0.695E+01 -.263E+04 -.801E+01 -.687E+01 0.263E+04 0.245E-01 -.739E-01 0.104E+01 0.102E-04 -.265E-02 -.513E-01
0.133E+02 0.169E+02 -.263E+04 -.133E+02 -.170E+02 0.263E+04 -.151E-01 0.544E-01 0.104E+01 -.192E-02 -.909E-04 -.535E-01
-.606E+01 0.142E+02 -.262E+04 0.591E+01 -.143E+02 0.262E+04 0.137E+00 -.723E-03 0.103E+01 -.117E-02 0.725E-03 -.542E-01
-.314E+02 0.211E+02 -.261E+04 0.313E+02 -.211E+02 0.261E+04 0.399E-01 -.281E-01 0.992E+00 0.108E-02 0.110E-02 -.528E-01
-.841E+02 0.263E+02 -.253E+04 0.841E+02 -.264E+02 0.253E+04 0.633E-01 0.117E+00 0.322E+00 0.199E-02 0.102E-02 -.524E-01
-.183E+02 -.328E+02 -.262E+04 0.183E+02 0.327E+02 0.262E+04 0.302E-01 0.594E-01 0.108E+01 -.943E-03 -.151E-02 -.539E-01
-.472E+02 -.834E+02 -.248E+04 0.474E+02 0.832E+02 0.248E+04 -.243E+00 0.278E+00 0.364E+00 0.177E-02 0.289E-04 -.561E-01
-.331E+01 -.622E+02 -.260E+04 0.350E+01 0.624E+02 0.260E+04 -.188E+00 -.194E+00 0.109E+01 0.918E-03 0.117E-02 -.539E-01
-.453E+02 -.311E+02 -.260E+04 0.452E+02 0.311E+02 0.260E+04 0.210E-01 0.360E-01 0.105E+01 0.316E-03 -.129E-02 -.541E-01
-.234E+02 0.311E+02 -.211E+03 0.242E+02 -.318E+02 0.199E+03 -.643E+00 0.414E+00 0.936E+01 0.271E-03 -.267E-03 0.449E-02
-.214E+02 0.621E+01 -.239E+03 0.218E+02 -.728E+01 0.236E+03 -.662E+00 0.169E+01 0.503E+01 0.282E-03 -.302E-04 0.401E-02
-.165E+02 0.432E+02 -.318E+03 0.202E+02 -.468E+02 0.321E+03 -.440E+01 0.418E+01 -.312E+01 0.315E-03 -.475E-03 0.488E-02
0.129E+02 -.904E+02 -.344E+03 -.123E+02 0.987E+02 0.349E+03 -.706E+00 -.772E+01 -.387E+01 -.227E-03 0.112E-02 0.525E-02
-.105E+03 -.252E+03 -.170E+04 0.109E+03 0.290E+03 0.171E+04 -.362E+01 -.385E+02 -.545E+01 0.178E-02 0.208E-02 0.284E-01
0.160E+03 -.148E+02 -.184E+04 -.188E+03 -.261E+01 0.181E+04 0.289E+02 0.166E+02 0.250E+02 -.260E-02 -.210E-03 0.278E-01
-.167E+03 0.245E+03 -.171E+04 0.182E+03 -.275E+03 0.174E+04 -.153E+02 0.295E+02 -.286E+02 0.219E-02 -.233E-02 0.289E-01
0.248E+03 0.805E+02 -.170E+04 -.286E+03 -.889E+02 0.171E+04 0.405E+02 0.896E+01 -.935E+01 -.129E-02 -.659E-03 0.301E-01
-.111E+03 -.501E+02 -.180E+04 0.114E+03 0.556E+02 0.182E+04 -.554E+01 -.591E+01 -.187E+02 0.176E-02 0.320E-03 0.297E-01
-----------------------------------------------------------------------------------------------
-.383E+02 -.932E+01 0.367E+02 0.639E-12 -.149E-12 -.121E-10 0.383E+02 0.932E+01 -.297E+02 0.242E-02 -.756E-03 -.699E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99244 6.36112 0.03223 -0.002627 0.002243 0.022511
9.60813 8.76199 0.02928 0.002686 0.005977 0.012195
8.22290 6.36114 0.03614 0.002487 0.008072 0.027654
6.83588 8.76200 0.03578 -0.002353 -0.000402 0.039864
12.37865 3.95970 0.03452 -0.001821 0.004161 0.022114
10.99401 1.55998 0.03278 0.007600 -0.002027 0.039234
9.60845 3.96081 0.03238 -0.001442 0.007264 0.031834
2.67699 1.56086 0.02850 0.004371 0.002410 0.003283
15.15155 8.76192 0.03882 0.004206 0.001393 0.046893
13.76402 6.36149 0.03408 -0.003193 0.007693 0.014777
12.37795 8.76180 0.03413 0.000278 0.005103 0.021683
5.45039 6.36055 0.03422 0.005850 0.003707 0.030642
8.22195 1.55988 0.03254 -0.003170 0.004043 0.032207
6.83674 3.96044 0.03809 0.003939 0.003253 0.032718
5.44999 1.55965 0.03514 -0.000827 -0.000356 0.019653
4.06394 3.95967 0.03505 0.003334 0.001446 0.015809
12.37868 7.15852 2.33148 -0.005177 0.003716 -0.052660
10.99260 4.75795 2.33304 -0.020159 -0.002568 -0.025730
9.60602 7.16127 2.33373 -0.001394 -0.001068 -0.050786
13.76739 4.75869 2.33105 -0.024933 -0.000811 -0.088753
10.99246 9.55926 2.33379 0.002905 -0.005865 -0.044930
4.06489 2.35896 2.33275 -0.005363 -0.020991 -0.074877
8.22293 9.56094 2.32629 0.003215 -0.013478 -0.033445
12.38280 2.35821 2.33495 -0.024507 -0.028638 -0.056810
8.21788 4.76132 2.33819 0.024569 -0.008494 -0.037680
6.83245 7.15637 2.33942 0.011826 0.008802 -0.032247
5.44877 4.75913 2.33889 0.015740 -0.008258 -0.089278
15.15368 7.15452 2.33817 -0.000090 0.020345 -0.048907
9.60852 2.35792 2.33105 0.007030 -0.014985 -0.030325
13.76451 9.55826 2.33403 -0.002523 0.006141 -0.032284
6.83229 2.35992 2.33626 0.027942 -0.017336 -0.046647
16.53747 9.54950 2.34318 0.002639 -0.003659 -0.007897
5.45484 3.15306 4.59256 0.019431 -0.028366 -0.078044
4.05922 5.55059 4.58025 -0.006680 -0.013825 -0.056550
2.67453 3.15096 4.58505 -0.065201 -0.031645 -0.102108
12.37373 5.54921 4.58172 -0.023013 -0.011424 -0.046964
6.83985 0.75605 4.58955 -0.001173 -0.007838 -0.019973
10.99172 7.95141 4.58724 0.005596 -0.002394 -0.019392
4.06298 0.75158 4.58530 -0.003304 -0.000580 -0.017661
13.76447 7.95817 4.58540 -0.004010 0.011498 -0.022934
9.60491 5.54690 4.59475 -0.004776 0.016556 -0.027796
8.22820 3.15226 4.59197 0.018600 -0.012277 -0.031172
6.83602 5.55275 4.59878 0.009216 -0.024686 -0.054548
10.98831 3.15325 4.59446 -0.006633 -0.023682 -0.029424
8.22187 7.95473 4.58740 0.000123 -0.016742 -0.006208
1.28809 0.75234 4.58486 -0.008625 -0.028497 -0.004241
5.45128 7.93629 4.61863 -0.006197 0.003833 -0.003026
9.60700 0.75396 4.58976 0.020910 -0.022580 -0.011121
6.85139 3.92340 6.88367 -0.006838 -0.034060 0.016299
5.45118 1.53761 6.88055 -0.000121 -0.034654 0.052624
4.04026 3.91018 6.83843 -0.046109 -0.036350 -0.056744
8.22092 1.54525 6.90064 0.007466 -0.034538 0.001542
5.44250 6.32933 6.88169 -0.006864 -0.036603 0.054220
15.14206 8.75593 6.88468 -0.012200 -0.007549 0.071929
13.73709 6.35390 6.84980 -0.018727 -0.010001 -0.006891
12.37362 8.75076 6.87988 -0.014031 0.003947 0.046653
2.67312 1.53639 6.87982 -0.031254 -0.042516 0.039086
12.36674 3.94260 6.88227 -0.020340 -0.004586 0.047180
10.98928 1.54504 6.88201 -0.007022 -0.011994 0.067032
9.60565 3.93840 6.91637 0.016965 0.008711 0.040451
9.60515 8.74129 6.87977 0.000821 -0.000953 0.039898
8.22873 6.34155 6.89193 0.015095 0.000260 -0.029231
6.84238 8.75059 6.88262 -0.000125 0.008111 0.066181
10.98723 6.34215 6.88211 -0.013652 0.010584 0.050654
8.56411 3.27313 9.52281 0.074383 -0.261609 -2.851012
8.14136 5.37601 8.91564 -0.266818 0.613986 1.093059
5.52231 4.82502 9.50439 -0.746682 0.596347 -0.026808
4.93370 6.27960 9.47197 -0.076252 0.585447 0.588343
8.02689 5.73637 9.91442 0.207686 -0.775035 -1.357501
4.83985 5.42740 9.03184 0.819721 -0.766128 0.254023
8.51888 3.28531 10.45908 -0.116384 0.235618 2.268409
6.24245 4.30676 11.14486 2.991106 0.613410 -1.180003
7.76783 4.60712 11.03885 -2.725128 -0.394025 1.581952
-----------------------------------------------------------------------------------
total drift: -0.000260 0.000234 -0.005438
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7910708928 eV
energy without entropy= -454.7901828652 energy(sigma->0) = -454.79077488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.201 7.790
2 0.375 0.213 7.201 7.789
3 0.375 0.213 7.201 7.789
4 0.375 0.214 7.201 7.789
5 0.375 0.213 7.202 7.791
6 0.375 0.212 7.203 7.790
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.790
9 0.375 0.213 7.201 7.790
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.213 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.213 7.202 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.833
19 0.365 0.272 7.197 7.835
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.198 7.836
23 0.365 0.272 7.198 7.836
24 0.365 0.273 7.195 7.833
25 0.365 0.272 7.198 7.835
26 0.365 0.272 7.197 7.835
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.834
31 0.365 0.273 7.196 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.199 7.840
34 0.367 0.276 7.201 7.844
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.840
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.275 7.198 7.838
41 0.365 0.273 7.200 7.838
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.840
44 0.366 0.273 7.200 7.839
45 0.365 0.273 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.276 7.189 7.832
48 0.366 0.273 7.199 7.838
49 0.376 0.217 7.219 7.813
50 0.376 0.216 7.204 7.795
51 0.370 0.214 7.219 7.802
52 0.377 0.218 7.202 7.796
53 0.358 0.226 7.194 7.778
54 0.375 0.213 7.208 7.796
55 0.375 0.213 7.214 7.801
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.205 7.795
59 0.376 0.216 7.201 7.794
60 0.377 0.219 7.207 7.803
61 0.376 0.216 7.202 7.794
62 0.378 0.222 7.215 7.815
63 0.374 0.213 7.207 7.794
64 0.376 0.216 7.202 7.794
65 1.213 0.713 0.391 2.317
66 1.054 0.572 0.277 1.902
67 1.092 0.611 0.312 2.015
68 1.188 0.649 0.364 2.201
69 0.152 0.628 0.000 0.780
70 0.148 0.637 0.000 0.786
71 0.150 0.639 0.000 0.789
72 0.155 0.616 0.000 0.771
73 0.524 0.661 0.089 1.274
--------------------------------------------------
tot 29.36 21.35 462.29 513.00
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): 5793.913
User time (sec): 4660.788
System time (sec): 1133.125
Elapsed time (sec): 5797.613
Maximum memory used (kb): 207192.
Average memory used (kb): N/A
Minor page faults: 584210
Major page faults: 8
Voluntary context switches: 3007