./iterations/neb0_image03_iter39_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 15:49:29
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 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 15 2.77 1 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 10 2.79 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 29 2.77 25 2.77 19 2.77 17 2.77 44 2.77 24 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.76 38 2.77 23 2.77 30 2.77 19 2.77 17 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 39 2.77 31 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.77 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 29 2.77 31 2.77 27 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77
30 2.78 12 2.79 9 2.79 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 31 2.77 21 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 30 2.77 25 2.77 21 2.77
29 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.76 37 2.77 43 2.77 27 2.77 39 2.77 35 2.78
34 2.78 42 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 47 2.78 33 2.78 36 2.78 40 2.78
43 2.78 53 2.78 55 2.80 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 34 2.77 39 2.77 44 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 42 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77
38 2.78 50 2.80 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 33 2.77 46 2.77
37 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 36 2.76 18 2.76 25 2.76 43 2.77 42 2.77 44 2.77 62 2.77 19 2.78
38 2.78 45 2.78 64 2.80 60 2.81
42 0.579 0.328 0.158- 48 2.76 29 2.76 44 2.76 49 2.76 37 2.77 41 2.77 31 2.77 25 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 33 2.77 53 2.77 42 2.78 45 2.78
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.76 24 2.77 48 2.77 46 2.77 41 2.77 36 2.77 35 2.77
18 2.77 58 2.79 60 2.80 59 2.80
45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 46 2.77 47 2.77 38 2.77 62 2.78
43 2.78 41 2.78 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 28 2.77 45 2.77 40 2.77 48 2.77
34 2.78 43 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 37 2.77 32 2.77 40 2.77 30 2.77 46 2.77 29 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.413 0.410 0.235- 52 2.76 33 2.76 42 2.76 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80
62 2.82
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.77 50 2.79 33 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.77 34 2.78 62 2.79 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80
53 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.77 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.80 46 2.80
44 2.80
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.80 62 2.80 42 2.81
41 2.81
61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.236- 66 2.24 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.79 60 2.80
43 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 59 2.77 61 2.77 54 2.78 47 2.80 46 2.80
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.542 0.397 0.331- 69 1.14 71 1.35 66 1.84 73 1.88
66 0.454 0.574 0.307- 69 1.00 65 1.84 62 2.24
67 0.253 0.496 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.325- 70 0.97 67 1.56 53 2.71
69 0.444 0.496 0.320- 66 1.00 65 1.14
70 0.156 0.537 0.316- 68 0.97 67 0.98
71 0.592 0.351 0.374- 65 1.35
72 0.338 0.473 0.399-
73 0.457 0.487 0.386- 65 1.88
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660901830 0.663060130 0.000943670
0.411070140 0.912998930 0.000737400
0.411122920 0.663116350 0.001043910
0.161025260 0.913038960 0.000994950
0.911091020 0.412937570 0.001054920
0.911227180 0.162888140 0.001151500
0.661055890 0.413063040 0.000983610
0.161046130 0.163116890 0.000935310
0.911081360 0.913030240 0.001188170
0.910870540 0.663071130 0.000959310
0.660961410 0.913012100 0.000955460
0.161114320 0.663039800 0.001024970
0.661094150 0.162918800 0.001051650
0.411186880 0.412939330 0.001079010
0.411029170 0.162900390 0.001031640
0.161083750 0.412895210 0.000993720
0.744457200 0.746025770 0.079885750
0.744454230 0.495937370 0.079976450
0.494553530 0.746136150 0.079967860
0.994638910 0.495965980 0.079884970
0.494560900 0.996037670 0.079936390
0.244790110 0.246244500 0.080096010
0.244662540 0.996179570 0.079757380
0.994925900 0.246200640 0.080133940
0.494607290 0.495963390 0.080041790
0.244655030 0.745880430 0.079976020
0.244644430 0.495894380 0.079852160
0.994642640 0.745820920 0.079906710
0.744588720 0.246069310 0.080052230
0.744373320 0.996202670 0.080070290
0.494488600 0.246081030 0.080083160
0.994806910 0.995666450 0.080220510
0.328501110 0.328758900 0.157708110
0.077874930 0.578847700 0.157115190
0.078228720 0.328710900 0.157842350
0.827676080 0.578512550 0.157403790
0.578265170 0.079218030 0.157860650
0.578159840 0.828823350 0.157618440
0.328248100 0.078734730 0.157613620
0.827762290 0.829575510 0.157436630
0.578582820 0.578140510 0.157759370
0.579231310 0.328235120 0.157759090
0.328815160 0.578636850 0.157306820
0.828242200 0.328535270 0.157748820
0.327814850 0.829551220 0.157366870
0.077953310 0.078990000 0.157637410
0.078107660 0.829058300 0.157763060
0.827931180 0.079148520 0.157903360
0.413038980 0.409797340 0.235428850
0.412185820 0.160358780 0.236876150
0.160368430 0.410925900 0.235844300
0.662280320 0.161137100 0.237580520
0.161709640 0.662883930 0.235133520
0.910897110 0.912287700 0.237007720
0.909056350 0.662896920 0.235573930
0.661201890 0.912013600 0.236809120
0.161791900 0.160721190 0.236807900
0.910760040 0.411475000 0.236869200
0.911739850 0.161395780 0.236934950
0.663347820 0.410647120 0.237133800
0.411867510 0.911683400 0.236819620
0.412356420 0.664254600 0.235754900
0.161885660 0.912298280 0.236913030
0.661531510 0.661253790 0.236944520
0.542489810 0.396594850 0.331037600
0.453749890 0.573598750 0.306764940
0.252898760 0.495887350 0.326268740
0.110817520 0.635129260 0.324669560
0.443575040 0.495669360 0.320053160
0.156160810 0.537344120 0.315892290
0.592403090 0.350649330 0.373828590
0.338381150 0.472928090 0.398744930
0.457461900 0.486677210 0.386275170
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
0.66090183 0.66306013 0.00094367
0.41107014 0.91299893 0.00073740
0.41112292 0.66311635 0.00104391
0.16102526 0.91303896 0.00099495
0.91109102 0.41293757 0.00105492
0.91122718 0.16288814 0.00115150
0.66105589 0.41306304 0.00098361
0.16104613 0.16311689 0.00093531
0.91108136 0.91303024 0.00118817
0.91087054 0.66307113 0.00095931
0.66096141 0.91301210 0.00095546
0.16111432 0.66303980 0.00102497
0.66109415 0.16291880 0.00105165
0.41118688 0.41293933 0.00107901
0.41102917 0.16290039 0.00103164
0.16108375 0.41289521 0.00099372
0.74445720 0.74602577 0.07988575
0.74445423 0.49593737 0.07997645
0.49455353 0.74613615 0.07996786
0.99463891 0.49596598 0.07988497
0.49456090 0.99603767 0.07993639
0.24479011 0.24624450 0.08009601
0.24466254 0.99617957 0.07975738
0.99492590 0.24620064 0.08013394
0.49460729 0.49596339 0.08004179
0.24465503 0.74588043 0.07997602
0.24464443 0.49589438 0.07985216
0.99464264 0.74582092 0.07990671
0.74458872 0.24606931 0.08005223
0.74437332 0.99620267 0.08007029
0.49448860 0.24608103 0.08008316
0.99480691 0.99566645 0.08022051
0.32850111 0.32875890 0.15770811
0.07787493 0.57884770 0.15711519
0.07822872 0.32871090 0.15784235
0.82767608 0.57851255 0.15740379
0.57826517 0.07921803 0.15786065
0.57815984 0.82882335 0.15761844
0.32824810 0.07873473 0.15761362
0.82776229 0.82957551 0.15743663
0.57858282 0.57814051 0.15775937
0.57923131 0.32823512 0.15775909
0.32881516 0.57863685 0.15730682
0.82824220 0.32853527 0.15774882
0.32781485 0.82955122 0.15736687
0.07795331 0.07899000 0.15763741
0.07810766 0.82905830 0.15776306
0.82793118 0.07914852 0.15790336
0.41303898 0.40979734 0.23542885
0.41218582 0.16035878 0.23687615
0.16036843 0.41092590 0.23584430
0.66228032 0.16113710 0.23758052
0.16170964 0.66288393 0.23513352
0.91089711 0.91228770 0.23700772
0.90905635 0.66289692 0.23557393
0.66120189 0.91201360 0.23680912
0.16179190 0.16072119 0.23680790
0.91076004 0.41147500 0.23686920
0.91173985 0.16139578 0.23693495
0.66334782 0.41064712 0.23713380
0.41186751 0.91168340 0.23681962
0.41235642 0.66425460 0.23575490
0.16188566 0.91229828 0.23691303
0.66153151 0.66125379 0.23694452
0.54248981 0.39659485 0.33103760
0.45374989 0.57359875 0.30676494
0.25289876 0.49588735 0.32626874
0.11081752 0.63512926 0.32466956
0.44357504 0.49566936 0.32005316
0.15616081 0.53734412 0.31589229
0.59240309 0.35064933 0.37382859
0.33838115 0.47292809 0.39874493
0.45746190 0.48667721 0.38627517
position of ions in cartesian coordinates (Angst):
11.00299207 6.36639600 0.02741589
9.61865639 8.76619250 0.02142325
8.23403015 6.36693580 0.03032810
6.84665594 8.76657685 0.02890570
12.39027266 3.96483513 0.03064797
11.00564593 1.56397641 0.03345385
9.61885394 3.96603983 0.02857624
2.68973239 1.56617276 0.02717301
15.16240389 8.76649312 0.03451920
13.77443091 6.36650162 0.02787027
12.38924869 8.76631895 0.02775842
5.46178568 6.36620080 0.02977785
8.23261623 1.56427079 0.03055297
6.84789566 3.96485202 0.03134784
5.46006897 1.56409403 0.02997163
4.07478292 3.96442840 0.02886996
12.38927784 7.16299362 2.32087371
11.00289256 4.76176073 2.32350876
9.61923296 7.16405343 2.32325920
13.77682346 4.76203543 2.32085105
11.00463106 9.56349198 2.32234492
4.07900713 2.36432554 2.32698227
8.23481977 9.56485444 2.31714425
12.39544381 2.36390442 2.32808423
8.23300899 4.76201056 2.32540705
6.84721593 7.16159813 2.32349627
5.46131343 4.76134796 2.31989784
15.16192299 7.16102674 2.32148265
9.61925273 2.36264345 2.32571035
13.77519082 9.56507624 2.32623504
6.84648291 2.36275598 2.32660894
16.54875025 9.55992770 2.33059929
5.46451693 3.15659056 4.58180096
4.07220433 5.55782728 4.56457520
2.68950611 3.15612968 4.58570095
12.38331613 5.55460933 4.57295973
6.85030872 0.76061480 4.58623261
11.00453997 7.95797760 4.57919583
4.07571554 0.75597438 4.57905580
13.77602671 7.96519949 4.57391381
9.61958191 5.55103717 4.58329019
8.24143381 3.15156147 4.58328205
6.85318450 5.55580280 4.57014252
11.00385629 3.15444337 4.58298368
8.23302524 7.96496627 4.57188711
1.30213754 0.75842536 4.57974695
5.46181435 7.96023348 4.58339739
9.61794525 0.75994740 4.58747344
6.85101224 3.93468409 6.83977590
5.45880335 1.53969067 6.88182346
4.05593547 3.94552000 6.85184573
8.23589041 1.54716374 6.90228711
5.46752188 6.36470421 6.83119586
15.15624490 8.75936360 6.88564589
13.75335145 6.36482893 6.84399083
12.38637973 8.75673181 6.87987608
2.68472023 1.54317036 6.87984063
12.37849543 3.95079221 6.88162155
11.00305703 1.54964746 6.88353174
9.63087181 3.94284329 6.88930881
9.62020417 8.75356139 6.88018113
8.25401568 6.37786475 6.84924844
6.85208918 8.75946518 6.88289491
10.99995992 6.34905236 6.88380977
8.21303320 3.80791990 9.61744068
8.21039480 5.50742930 8.91226137
5.55278939 4.76128046 9.47889380
4.74942948 6.09821673 9.43243376
7.66558964 4.75918742 9.29831621
4.71007900 5.15932915 9.17743290
8.51172004 3.36677232 10.86062215
6.37325053 4.54083629 11.58450192
7.76970433 4.67284897 11.22222531
--------------------------------------------------------------------------------------------------------
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 4625 (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 : 8992
total energy-change (2. order) : 0.4231769E+04 (-0.2538816E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14439.602435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958195
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404918.23332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31117659
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00347869
eigenvalues EBANDS = 2475.96137826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.76873225 eV
energy without entropy = 4231.76525356 energy(sigma->0) = 4231.76757268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4333758E+04 (-0.3932503E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14439.602435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958195
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404918.23332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31117659
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00042338
eigenvalues EBANDS = -1857.79231059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.98885868 eV
energy without entropy = -101.98843530 energy(sigma->0) = -101.98871755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3232012E+03 (-0.3026009E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14439.602435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958195
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404918.23332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31117659
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00797713
eigenvalues EBANDS = -2181.00195300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.19010057 eV
energy without entropy = -425.19807770 energy(sigma->0) = -425.19275961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8608826E+01 (-0.8495286E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14439.602435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958195
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404918.23332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31117659
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01234012
eigenvalues EBANDS = -2189.61514219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.79892677 eV
energy without entropy = -433.81126689 energy(sigma->0) = -433.80304015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2939865E+00 (-0.2930736E+00)
number of electron 674.0000009 magnetization 69.7850290
augmentation part 188.6964104 magnetization 54.6179845
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14439.602435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99390E+01 rms(broyden)= 0.99387E+01
rms(prec ) = 0.10007E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958195
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404918.23332125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31117659
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01243096
eigenvalues EBANDS = -2189.90921951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.09291325 eV
energy without entropy = -434.10534421 energy(sigma->0) = -434.09705690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.5571711E+02 (-0.1128555E+02)
number of electron 674.0000009 magnetization 66.5383599
augmentation part 198.5069073 magnetization 47.9667911
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.140474 electrons x Angstroem
Tr[quadrupol] -14430.066396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000577 eV
added-field ion interaction 0.761940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68191E+01 rms(broyden)= 0.68189E+01
rms(prec ) = 0.70287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41365544
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404185.27208538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.87916504
PAW double counting = 52064.77648723 -50355.97518434
entropy T*S EENTRO = -0.00029176
eigenvalues EBANDS = -2785.41206510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.37580456 eV
energy without entropy = -378.37551279 energy(sigma->0) = -378.37570730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) :-0.1420720E+03 (-0.1769979E+02)
number of electron 674.0000009 magnetization 63.6252603
augmentation part 193.6086952 magnetization 52.6675648
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.051124 electrons x Angstroem
Tr[quadrupol] -14451.014690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123081 eV
added-field ion interaction -47.844296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93719E+01 rms(broyden)= 0.93716E+01
rms(prec ) = 0.10827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
1.3834 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.68491491
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404981.49367036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.21373951
PAW double counting = 57111.97734201 -55448.36799955
entropy T*S EENTRO = -0.00854476
eigenvalues EBANDS = -2023.66810785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.44781177 eV
energy without entropy = -520.43926702 energy(sigma->0) = -520.44496352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.7690858E+02 (-0.8041395E+01)
number of electron 674.0000010 magnetization 62.2368066
augmentation part 199.7881610 magnetization 49.1635304
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.200325 electrons x Angstroem
Tr[quadrupol] -14444.052812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141639 eV
added-field ion interaction 71.019428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64882E+01 rms(broyden)= 0.64875E+01
rms(prec ) = 0.82454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
1.6616 0.5036 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.53008178
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404431.46453616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56596127
PAW double counting = 60193.89530425 -58564.38714516
entropy T*S EENTRO = -0.01031219
eigenvalues EBANDS = -2586.88309508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.53922699 eV
energy without entropy = -443.52891481 energy(sigma->0) = -443.53578960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.8882520E+01 (-0.4242723E+01)
number of electron 674.0000009 magnetization 60.0557009
augmentation part 199.7877470 magnetization 46.9643306
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.296315 electrons x Angstroem
Tr[quadrupol] -14433.149401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154266 eV
added-field ion interaction -60.414960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70545E+01 rms(broyden)= 0.70540E+01
rms(prec ) = 0.98905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8048
2.0761 0.7197 0.2998 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.08306589
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404267.00616457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08942028
PAW double counting = 61033.50724788 -59412.32228387
entropy T*S EENTRO = 0.01709218
eigenvalues EBANDS = -2621.00463897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.42174687 eV
energy without entropy = -452.43883905 energy(sigma->0) = -452.42744426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) : 0.5843825E+02 (-0.4332959E+01)
number of electron 674.0000009 magnetization 57.9887355
augmentation part 201.3310377 magnetization 40.1107593
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.985456 electrons x Angstroem
Tr[quadrupol] -14445.463605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028411 eV
added-field ion interaction 22.986634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42457E+01 rms(broyden)= 0.42453E+01
rms(prec ) = 0.50012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.2629 0.7610 0.3772 0.2609 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.61051579
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404485.18202129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.94329341
PAW double counting = 62019.26344568 -60406.73415617
entropy T*S EENTRO = 0.00994663
eigenvalues EBANDS = -2419.10903211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.98349376 eV
energy without entropy = -393.99344039 energy(sigma->0) = -393.98680931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.1747484E+02 (-0.7501967E+00)
number of electron 674.0000010 magnetization 56.9375331
augmentation part 201.0458111 magnetization 41.6073936
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.168487 electrons x Angstroem
Tr[quadrupol] -14445.413795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction 3.427409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26008E+01 rms(broyden)= 0.26008E+01
rms(prec ) = 0.29424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.9778 0.8147 0.8147 0.2945 0.2945 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07887112
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404540.02262791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29512227
PAW double counting = 62577.02571952 -60967.55997201
entropy T*S EENTRO = 0.00540114
eigenvalues EBANDS = -2324.54568670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50865827 eV
energy without entropy = -376.51405941 energy(sigma->0) = -376.51045865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.2257058E+01 (-0.4860811E+00)
number of electron 674.0000009 magnetization 55.9792098
augmentation part 201.0370436 magnetization 40.2471518
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.105921 electrons x Angstroem
Tr[quadrupol] -14443.151038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction 1.522616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19927E+01 rms(broyden)= 0.19926E+01
rms(prec ) = 0.22939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.9193 0.8624 0.8624 0.4331 0.2688 0.2688 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17458075
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404501.09691817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77741071
PAW double counting = 61942.93167620 -60324.82937891
entropy T*S EENTRO = -0.00622562
eigenvalues EBANDS = -2369.41725959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25160032 eV
energy without entropy = -374.24537470 energy(sigma->0) = -374.24952511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) :-0.8363380E-01 (-0.1978111E+00)
number of electron 674.0000010 magnetization 54.6784266
augmentation part 200.8779391 magnetization 38.5425698
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.035409 electrons x Angstroem
Tr[quadrupol] -14442.640555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -0.508997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12853E+01 rms(broyden)= 0.12852E+01
rms(prec ) = 0.13466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.9815 0.9248 0.9248 0.6508 0.2846 0.2846 0.1068 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14325917
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404496.69429482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83624210
PAW double counting = 61888.15806201 -60268.61582498
entropy T*S EENTRO = -0.00509634
eigenvalues EBANDS = -2371.37209556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.33523412 eV
energy without entropy = -374.33013778 energy(sigma->0) = -374.33353534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.2746711E+01 (-0.1026442E+00)
number of electron 674.0000010 magnetization 52.9960596
augmentation part 200.8387174 magnetization 36.7321433
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.217494 electrons x Angstroem
Tr[quadrupol] -14442.577258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction -3.126473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11134E+01 rms(broyden)= 0.11133E+01
rms(prec ) = 0.12023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.0055 0.9945 0.9945 0.6305 0.1069 0.3210 0.3210 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52443528
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404505.91977056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40090093
PAW double counting = 62000.08925561 -60381.11068634
entropy T*S EENTRO = -0.01447909
eigenvalues EBANDS = -2359.26611555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.08194541 eV
energy without entropy = -377.06746632 energy(sigma->0) = -377.07711905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.4534366E+01 (-0.1084819E+00)
number of electron 674.0000010 magnetization 50.2880583
augmentation part 200.7135164 magnetization 34.0449940
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.240695 electrons x Angstroem
Tr[quadrupol] -14442.921791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001695 eV
added-field ion interaction -4.896277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10851E+01 rms(broyden)= 0.10850E+01
rms(prec ) = 0.12089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
2.0093 1.1840 1.1840 0.6581 0.6581 0.4270 0.1069 0.2809 0.2809 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75432087
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404527.94509431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.73990161
PAW double counting = 62017.62007899 -60397.90895362
entropy T*S EENTRO = 0.00087905
eigenvalues EBANDS = -2338.09195814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61631125 eV
energy without entropy = -381.61719030 energy(sigma->0) = -381.61660427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.5993818E+01 (-0.2404314E+00)
number of electron 674.0000010 magnetization 47.4030326
augmentation part 200.3779536 magnetization 31.9514192
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.063470 electrons x Angstroem
Tr[quadrupol] -14443.872831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -1.480487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97917E+00 rms(broyden)= 0.97914E+00
rms(prec ) = 0.10285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.0347 1.4135 1.4135 0.9583 0.5734 0.5734 0.1069 0.2859 0.2859 0.2387
0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17168789
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404565.51135343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.28306889
PAW double counting = 61941.28748948 -60319.47258888
entropy T*S EENTRO = -0.00056134
eigenvalues EBANDS = -2308.58238598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61012908 eV
energy without entropy = -387.60956774 energy(sigma->0) = -387.60994196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.4596370E+01 (-0.1183412E+00)
number of electron 674.0000010 magnetization 45.7275478
augmentation part 200.1943581 magnetization 30.9738107
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.053883 electrons x Angstroem
Tr[quadrupol] -14444.461598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.256875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83818E+00 rms(broyden)= 0.83815E+00
rms(prec ) = 0.91387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.0367 1.4466 1.4466 1.0117 0.5419 0.5419 0.5328 0.1069 0.2822 0.2822
0.2472 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90908243
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404590.86104494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.42922523
PAW double counting = 61895.85499547 -60272.81712475
entropy T*S EENTRO = -0.00473331
eigenvalues EBANDS = -2288.93141384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.20649940 eV
energy without entropy = -392.20176609 energy(sigma->0) = -392.20492163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.1134193E+01 (-0.3845233E-01)
number of electron 674.0000010 magnetization 43.0931073
augmentation part 200.1393354 magnetization 28.7027957
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.009087 electrons x Angstroem
Tr[quadrupol] -14444.448688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.157741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72411E+00 rms(broyden)= 0.72410E+00
rms(prec ) = 0.75591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
2.0196 2.0196 1.0240 1.0240 0.7553 0.7553 0.5913 0.1069 0.2829 0.2829
0.2796 0.2326 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81003097
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404594.20949839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.94401370
PAW double counting = 61863.09958382 -60239.58992518
entropy T*S EENTRO = -0.00504939
eigenvalues EBANDS = -2285.60436243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.34069259 eV
energy without entropy = -393.33564320 energy(sigma->0) = -393.33900946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.2744531E+01 (-0.6581095E-01)
number of electron 674.0000009 magnetization 41.0680782
augmentation part 200.1160426 magnetization 27.4798581
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.051436 electrons x Angstroem
Tr[quadrupol] -14444.349674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -0.739384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63990E+00 rms(broyden)= 0.63990E+00
rms(prec ) = 0.67601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
2.2044 2.2044 0.9360 0.9360 0.8621 0.8621 0.5503 0.3895 0.1069 0.2853
0.2853 0.2603 0.2075 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91283075
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404594.12610894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.22129067
PAW double counting = 61773.32464513 -60148.80221126
entropy T*S EENTRO = -0.00821928
eigenvalues EBANDS = -2286.82196480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.08522344 eV
energy without entropy = -396.07700416 energy(sigma->0) = -396.08248368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11217
total energy-change (2. order) :-0.2215768E+01 (-0.4533431E-01)
number of electron 674.0000009 magnetization 39.9948533
augmentation part 200.0958522 magnetization 27.1935912
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081030 electrons x Angstroem
Tr[quadrupol] -14444.387096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.098912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58712E+00 rms(broyden)= 0.58711E+00
rms(prec ) = 0.61541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.1970 2.1970 0.9710 0.9710 0.8945 0.8945 0.4622 0.4622 0.1069 0.2884
0.2884 0.2959 0.2496 0.2117 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55318797
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404595.24510506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65437759
PAW double counting = 61714.43490268 -60089.30330661
entropy T*S EENTRO = -0.01727449
eigenvalues EBANDS = -2284.59228828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.30099189 eV
energy without entropy = -398.28371740 energy(sigma->0) = -398.29523373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.1011830E+01 (-0.1229876E-01)
number of electron 674.0000009 magnetization 36.3416756
augmentation part 200.0915628 magnetization 24.0313694
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.083128 electrons x Angstroem
Tr[quadrupol] -14444.508033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -4.171248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55568E+00 rms(broyden)= 0.55568E+00
rms(prec ) = 0.57002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.4984 2.0554 1.2680 1.2680 1.0500 1.0500 0.5619 0.5619 0.5882 0.1069
0.2840 0.2840 0.3176 0.2512 0.2069 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48084244
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404595.91937612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.80835027
PAW double counting = 61713.03480396 -60088.00317628
entropy T*S EENTRO = -0.02195976
eigenvalues EBANDS = -2282.90682120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.31282239 eV
energy without entropy = -399.29086263 energy(sigma->0) = -399.30550247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12683
total energy-change (2. order) :-0.3051005E+01 (-0.8892295E-01)
number of electron 674.0000009 magnetization 31.2818307
augmentation part 200.0700659 magnetization 20.4925548
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.066161 electrons x Angstroem
Tr[quadrupol] -14444.973815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -3.122466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52072E+00 rms(broyden)= 0.52071E+00
rms(prec ) = 0.53191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
3.7647 1.9726 1.4494 1.4494 0.9909 0.9909 0.6823 0.5991 0.5991 0.1069
0.3745 0.2841 0.2841 0.2822 0.2479 0.2124 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52969861
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404598.33289233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.31159596
PAW double counting = 61728.59681744 -60104.22454501
entropy T*S EENTRO = -0.01653538
eigenvalues EBANDS = -2281.44248139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.36382779 eV
energy without entropy = -402.34729242 energy(sigma->0) = -402.35831600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13717
total energy-change (2. order) :-0.3726395E+01 (-0.1427522E+00)
number of electron 674.0000009 magnetization 25.9380655
augmentation part 200.0035330 magnetization 17.1286846
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070770 electrons x Angstroem
Tr[quadrupol] -14445.196245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -3.340006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53891E+00 rms(broyden)= 0.53890E+00
rms(prec ) = 0.56561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
5.5974 2.0782 1.5271 1.5271 0.9505 0.9505 0.7401 0.6505 0.6505 0.4991
0.1069 0.3243 0.2834 0.2834 0.2497 0.2397 0.2070 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31213979
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404593.60505058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.32714133
PAW double counting = 61696.91037419 -60072.94411320
entropy T*S EENTRO = -0.01862276
eigenvalues EBANDS = -2286.28660593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.09022284 eV
energy without entropy = -406.07160008 energy(sigma->0) = -406.08401525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13698
total energy-change (2. order) :-0.3383470E+01 (-0.1293140E+00)
number of electron 674.0000009 magnetization 22.0604216
augmentation part 199.9541860 magnetization 15.5587628
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093560 electrons x Angstroem
Tr[quadrupol] -14445.115982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.857249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64644E+00 rms(broyden)= 0.64643E+00
rms(prec ) = 0.69946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
6.7714 2.0868 1.5823 1.5823 0.9886 0.9886 0.6675 0.6675 0.6784 0.4874
0.1069 0.3510 0.2839 0.2839 0.2603 0.2603 0.2130 0.2070 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79478729
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404576.84516068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54096110
PAW double counting = 61613.52077738 -59989.59635281
entropy T*S EENTRO = -0.03050030
eigenvalues EBANDS = -2303.07271950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47369321 eV
energy without entropy = -409.44319290 energy(sigma->0) = -409.46352644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12174
total energy-change (2. order) :-0.1550595E+01 (-0.4831593E-01)
number of electron 674.0000009 magnetization 21.1852001
augmentation part 199.9540453 magnetization 16.5079451
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108670 electrons x Angstroem
Tr[quadrupol] -14444.995363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -4.155987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62430E+00 rms(broyden)= 0.62429E+00
rms(prec ) = 0.67247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
6.7954 2.0855 1.5851 1.5851 0.9917 0.9917 0.6688 0.6688 0.6742 0.4802
0.1069 0.3516 0.2839 0.2839 0.2600 0.2600 0.2131 0.2070 0.1880 0.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.49596055
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404561.29722112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05409355
PAW double counting = 61566.53025865 -59942.87088472
entropy T*S EENTRO = -0.02406644
eigenvalues EBANDS = -2318.12694252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02428775 eV
energy without entropy = -411.00022131 energy(sigma->0) = -411.01626560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.4647675E+00 (-0.3442693E-02)
number of electron 674.0000009 magnetization 22.2231179
augmentation part 199.9562124 magnetization 18.0094278
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107671 electrons x Angstroem
Tr[quadrupol] -14444.973947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -3.796514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62526E+00 rms(broyden)= 0.62526E+00
rms(prec ) = 0.67040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
6.6824 2.0729 1.5434 1.5434 0.7214 0.9638 0.9638 0.6552 0.6552 0.6432
0.4950 0.4950 0.1069 0.2849 0.2849 0.3082 0.2642 0.2417 0.2110 0.2064
0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85543986
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404557.30009721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57153246
PAW double counting = 61561.35630543 -59937.82895113
entropy T*S EENTRO = -0.01975314
eigenvalues EBANDS = -2322.33804577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48905521 eV
energy without entropy = -411.46930207 energy(sigma->0) = -411.48247083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.2334721E+00 (-0.1933726E-02)
number of electron 674.0000009 magnetization 23.9545182
augmentation part 199.9650137 magnetization 19.1181307
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105037 electrons x Angstroem
Tr[quadrupol] -14445.075373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -3.390259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59355E+00 rms(broyden)= 0.59355E+00
rms(prec ) = 0.63382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
6.5276 1.7882 2.0480 1.5216 1.5216 0.9669 0.9669 0.6540 0.6540 0.6443
0.5469 0.5469 0.1069 0.2834 0.2834 0.3468 0.3234 0.2504 0.2504 0.2108
0.2068 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26171065
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404562.30955125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80461841
PAW double counting = 61572.93929066 -59949.33672495
entropy T*S EENTRO = -0.02682494
eigenvalues EBANDS = -2317.80261594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25558306 eV
energy without entropy = -411.22875812 energy(sigma->0) = -411.24664142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) : 0.2053697E+00 (-0.3421743E-02)
number of electron 674.0000009 magnetization 26.8450504
augmentation part 199.9704520 magnetization 20.9637161
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.103709 electrons x Angstroem
Tr[quadrupol] -14445.189735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.347382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55817E+00 rms(broyden)= 0.55817E+00
rms(prec ) = 0.59348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
6.4038 3.0467 2.0207 1.5159 1.5159 0.9966 0.9966 0.6671 0.6663 0.6663
0.6142 0.6142 0.4139 0.1069 0.2837 0.2837 0.3211 0.2523 0.2523 0.2158
0.2072 0.2072 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30459631
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404568.31354515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05481427
PAW double counting = 61598.92279373 -59975.40127250
entropy T*S EENTRO = -0.03122661
eigenvalues EBANDS = -2311.80088775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05021340 eV
energy without entropy = -411.01898678 energy(sigma->0) = -411.03980453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) : 0.1425102E+00 (-0.5784755E-02)
number of electron 674.0000009 magnetization 33.0245728
augmentation part 199.9812129 magnetization 25.5056245
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105335 electrons x Angstroem
Tr[quadrupol] -14445.258934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -3.714160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50664E+00 rms(broyden)= 0.50663E+00
rms(prec ) = 0.53604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
6.3936 6.2783 1.9869 1.5510 1.5510 1.1088 1.1088 0.7267 0.7267 0.6516
0.6516 0.6878 0.5311 0.1069 0.3675 0.2841 0.2841 0.3074 0.2579 0.2464
0.2109 0.2067 0.1768 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93780760
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404573.16637488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33092560
PAW double counting = 61641.77332026 -60018.61164449
entropy T*S EENTRO = -0.02400331
eigenvalues EBANDS = -2306.36224827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90770319 eV
energy without entropy = -410.88369988 energy(sigma->0) = -410.89970208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14567
total energy-change (2. order) : 0.2965411E+00 (-0.2765905E-01)
number of electron 674.0000009 magnetization 35.3711503
augmentation part 200.0429485 magnetization 25.4928548
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112121 electrons x Angstroem
Tr[quadrupol] -14445.194176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -3.618904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61946E+00 rms(broyden)= 0.61944E+00
rms(prec ) = 0.63760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
6.9156 6.3004 1.9737 1.5654 1.5654 1.1132 1.1132 0.7324 0.7324 0.6493
0.6493 0.6746 0.5316 0.1069 0.3709 0.2841 0.2841 0.3078 0.2583 0.2462
0.2110 0.2066 0.1775 0.1712 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03302110
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404566.80616459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12741383
PAW double counting = 61703.85564891 -60081.74833223
entropy T*S EENTRO = -0.00576578
eigenvalues EBANDS = -2312.28149762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61116209 eV
energy without entropy = -410.60539631 energy(sigma->0) = -410.60924016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) : 0.2279238E+00 (-0.2492397E-02)
number of electron 674.0000009 magnetization 23.6746999
augmentation part 200.0494853 magnetization 13.4342115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.122639 electrons x Angstroem
Tr[quadrupol] -14445.199368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -4.324314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73090E+00 rms(broyden)= 0.73090E+00
rms(prec ) = 0.74774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
8.2636 1.9186 1.9186 2.0879 1.5707 1.5707 1.1423 1.1423 0.7678 0.6955
0.6955 0.6543 0.6543 0.5596 0.4209 0.1069 0.2840 0.2840 0.3203 0.2907
0.2542 0.2469 0.2107 0.2067 0.1749 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32753829
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404568.36075080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52411846
PAW double counting = 61730.34171651 -60108.49841709
entropy T*S EENTRO = 0.00165261
eigenvalues EBANDS = -2309.93361058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38323829 eV
energy without entropy = -410.38489090 energy(sigma->0) = -410.38378916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15418
total energy-change (2. order) :-0.1817004E+01 (-0.5584888E-01)
number of electron 674.0000009 magnetization 16.3935741
augmentation part 200.0621901 magnetization 9.6758275
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.092725 electrons x Angstroem
Tr[quadrupol] -14444.539010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -3.269533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48149E+00 rms(broyden)= 0.48147E+00
rms(prec ) = 0.49237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
11.7337 2.2553 2.2553 2.0569 1.6579 1.6579 1.2151 1.2151 0.7244 0.7244
0.6848 0.6848 0.6320 0.6320 0.5134 0.1069 0.3561 0.2840 0.2840 0.3123
0.2825 0.2578 0.2461 0.2108 0.2067 0.1751 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38250802
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404531.39387083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05062123
PAW double counting = 61578.72231676 -59956.17693244
entropy T*S EENTRO = -0.02673758
eigenvalues EBANDS = -2347.97266168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20024221 eV
energy without entropy = -412.17350464 energy(sigma->0) = -412.19132969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14772
total energy-change (2. order) :-0.7872339E-01 (-0.2618184E-01)
number of electron 674.0000009 magnetization 9.2122014
augmentation part 200.0731729 magnetization 6.0377906
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.045543 electrons x Angstroem
Tr[quadrupol] -14443.827448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.198213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56716E+00 rms(broyden)= 0.56713E+00
rms(prec ) = 0.57254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
15.0830 2.3126 2.3126 2.0341 1.6894 1.6894 1.2570 1.2570 0.7348 0.7348
0.7209 0.7209 0.5832 0.5832 0.4661 0.4661 0.1069 0.3593 0.2841 0.2841
0.3038 0.2682 0.2495 0.2495 0.2108 0.2067 0.1751 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45401922
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404495.65918393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61017461
PAW double counting = 61532.59399401 -59910.38053527
entropy T*S EENTRO = -0.01600380
eigenvalues EBANDS = -2385.09594475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27896560 eV
energy without entropy = -412.26296180 energy(sigma->0) = -412.27363100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14076
total energy-change (2. order) :-0.1150891E+01 (-0.2040815E-01)
number of electron 674.0000009 magnetization 5.5782046
augmentation part 200.0923460 magnetization 4.2919625
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.001257 electrons x Angstroem
Tr[quadrupol] -14443.154364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.021828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37469E+00 rms(broyden)= 0.37467E+00
rms(prec ) = 0.38029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
16.5904 2.2853 2.2853 2.0382 1.6930 1.6930 1.2662 1.2662 0.7390 0.7390
0.7169 0.7169 0.5749 0.5749 0.4961 0.4961 0.1069 0.3631 0.2841 0.2841
0.3018 0.2698 0.2451 0.2451 0.2066 0.2108 0.2163 0.1751 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67412023
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404465.50359239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25237559
PAW double counting = 61505.10659790 -59883.15925656
entropy T*S EENTRO = 0.01760150
eigenvalues EBANDS = -2416.03221723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42985668 eV
energy without entropy = -413.44745817 energy(sigma->0) = -413.43572384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.6328465E+00 (-0.4394007E-02)
number of electron 674.0000009 magnetization 4.9093893
augmentation part 200.1084713 magnetization 4.0336820
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.015543 electrons x Angstroem
Tr[quadrupol] -14442.759305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.316173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22427E+00 rms(broyden)= 0.22426E+00
rms(prec ) = 0.23067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
16.7362 2.2976 2.2976 2.0330 1.6929 1.6929 1.2666 1.2666 0.7386 0.7386
0.7136 0.7136 0.5744 0.5744 0.4684 0.4684 0.1069 0.2672 0.2672 0.3584
0.2841 0.2841 0.3025 0.2638 0.2460 0.2460 0.2108 0.2067 0.1751 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96845831
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404450.13857360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53933656
PAW double counting = 61494.28735425 -59872.40021158
entropy T*S EENTRO = 0.00984054
eigenvalues EBANDS = -2431.54342194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06270316 eV
energy without entropy = -414.07254370 energy(sigma->0) = -414.06598334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.7822875E-02 (-0.6621808E-03)
number of electron 674.0000009 magnetization 4.9235470
augmentation part 200.1141719 magnetization 4.1731809
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018659 electrons x Angstroem
Tr[quadrupol] -14442.631466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.435248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19823E+00 rms(broyden)= 0.19823E+00
rms(prec ) = 0.20383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
17.2289 2.4154 2.4154 1.9362 1.7254 1.7254 1.2593 1.2593 0.8043 0.8043
0.6852 0.6852 0.7246 0.7246 0.5960 0.5960 0.5242 0.4076 0.1069 0.3437
0.2840 0.2840 0.3052 0.2646 0.2532 0.2472 0.2108 0.2067 0.1712 0.1751
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08753073
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404445.30938954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50998383
PAW double counting = 61498.19549202 -59876.35081511
entropy T*S EENTRO = 0.00663649
eigenvalues EBANDS = -2436.42447875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07052603 eV
energy without entropy = -414.07716252 energy(sigma->0) = -414.07273820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.2105945E+00 (-0.1227081E-02)
number of electron 674.0000009 magnetization 3.5177556
augmentation part 200.1318179 magnetization 2.8191973
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.028964 electrons x Angstroem
Tr[quadrupol] -14442.323197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.675614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17577E+00 rms(broyden)= 0.17577E+00
rms(prec ) = 0.18150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
19.7263 2.1288 2.1288 2.1265 2.1265 1.5218 1.5218 1.4883 1.0209 1.0209
0.6736 0.6736 0.6712 0.6712 0.5986 0.5986 0.5635 0.5635 0.1069 0.3665
0.2840 0.2840 0.3127 0.3009 0.2547 0.2547 0.2465 0.2108 0.2067 0.1750
0.1710 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32788171
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404434.16651212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24243345
PAW double counting = 61530.22240464 -59908.66525523
entropy T*S EENTRO = 0.00643299
eigenvalues EBANDS = -2447.46302024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28112049 eV
energy without entropy = -414.28755348 energy(sigma->0) = -414.28326482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12445
total energy-change (2. order) :-0.5446791E+00 (-0.3290106E-02)
number of electron 674.0000009 magnetization 1.7010411
augmentation part 200.1756835 magnetization 1.3144675
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.063152 electrons x Angstroem
Tr[quadrupol] -14441.483784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 1.096224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10704E+00 rms(broyden)= 0.10704E+00
rms(prec ) = 0.11122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
21.1698 2.3279 2.3279 1.9990 1.9990 1.5799 1.5799 1.4328 1.0825 1.0825
0.7135 0.7135 0.6650 0.6650 0.6072 0.6072 0.6291 0.5166 0.4195 0.1069
0.3558 0.2840 0.2840 0.3106 0.2910 0.2568 0.2484 0.2484 0.2067 0.2108
0.1751 0.1713 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74839942
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404404.36830207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51088095
PAW double counting = 61576.46448018 -59955.51674093
entropy T*S EENTRO = 0.00099833
eigenvalues EBANDS = -2476.88002975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82579957 eV
energy without entropy = -414.82679790 energy(sigma->0) = -414.82613234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.3267976E+00 (-0.2194444E-02)
number of electron 674.0000009 magnetization 0.9871528
augmentation part 200.1963299 magnetization 0.9574473
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.099151 electrons x Angstroem
Tr[quadrupol] -14441.076813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 4.679424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78840E-01 rms(broyden)= 0.78837E-01
rms(prec ) = 0.83624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
21.6689 2.3271 2.3271 1.9739 1.9739 1.6083 1.6083 1.5446 1.1439 1.1439
0.7874 0.7874 0.6682 0.6682 0.6456 0.5750 0.5750 0.5505 0.5505 0.1069
0.3778 0.2840 0.2840 0.3332 0.3022 0.2891 0.2546 0.2466 0.2498 0.2108
0.2067 0.1751 0.1713 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33142936
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404384.51293791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08377137
PAW double counting = 61568.11657797 -59947.23775065
entropy T*S EENTRO = -0.00149943
eigenvalues EBANDS = -2500.14670215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15259714 eV
energy without entropy = -415.15109771 energy(sigma->0) = -415.15209733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11237
total energy-change (2. order) :-0.2289810E+00 (-0.1386185E-02)
number of electron 674.0000009 magnetization 0.7511226
augmentation part 200.1966844 magnetization 0.8549941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.112111 electrons x Angstroem
Tr[quadrupol] -14440.803960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 6.629083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87313E-01 rms(broyden)= 0.87311E-01
rms(prec ) = 0.94552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
21.9843 2.4146 2.4146 1.9541 1.9541 1.6765 1.5802 1.5802 1.1679 1.1679
0.8448 0.8448 0.6633 0.6633 0.6737 0.5904 0.5904 0.5862 0.5862 0.1069
0.3966 0.3503 0.2840 0.2840 0.3021 0.3021 0.2067 0.2108 0.2574 0.2574
0.2455 0.2387 0.1751 0.1713 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28100787
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404373.01087257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83154145
PAW double counting = 61557.23310832 -59936.18119770
entropy T*S EENTRO = -0.00100530
eigenvalues EBANDS = -2513.74867446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38157809 eV
energy without entropy = -415.38057280 energy(sigma->0) = -415.38124300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.1254964E+00 (-0.1286621E-02)
number of electron 674.0000009 magnetization 0.4642339
augmentation part 200.1922292 magnetization 0.6004033
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.115275 electrons x Angstroem
Tr[quadrupol] -14440.471659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 7.504031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76281E-01 rms(broyden)= 0.76279E-01
rms(prec ) = 0.82076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
22.5494 2.6408 2.6408 1.9567 1.9567 1.8457 1.4690 1.4690 1.0495 0.9864
0.9864 0.8966 0.8966 0.6708 0.6708 0.6084 0.6084 0.5924 0.5924 0.5247
0.1069 0.3738 0.2840 0.2840 0.3337 0.3075 0.2847 0.2553 0.2478 0.2488
0.2108 0.2067 0.1751 0.1713 0.1700 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.15593501
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404362.67132065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69775750
PAW double counting = 61552.64914035 -59931.41368715
entropy T*S EENTRO = -0.00104993
eigenvalues EBANDS = -2525.13836392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50707449 eV
energy without entropy = -415.50602456 energy(sigma->0) = -415.50672451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.5601513E-01 (-0.1316228E-02)
number of electron 674.0000009 magnetization 0.3068989
augmentation part 200.1848094 magnetization 0.4766385
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.114381 electrons x Angstroem
Tr[quadrupol] -14440.020601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 7.445850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64157E-01 rms(broyden)= 0.64156E-01
rms(prec ) = 0.66730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
22.9284 2.6251 2.6251 1.9675 1.9675 2.0634 1.4376 1.4376 1.4471 1.0495
1.0495 0.6844 0.6844 0.7081 0.7081 0.6787 0.6787 0.6125 0.6125 0.5510
0.1069 0.4007 0.3586 0.2840 0.2840 0.3071 0.3071 0.2811 0.2552 0.2480
0.2480 0.2108 0.2067 0.1751 0.1713 0.1707 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09775991
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404349.85618478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62999733
PAW double counting = 61551.90272851 -59930.50495225
entropy T*S EENTRO = -0.00101536
eigenvalues EBANDS = -2538.04593729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56308962 eV
energy without entropy = -415.56207426 energy(sigma->0) = -415.56275117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11052
total energy-change (2. order) :-0.4189032E-01 (-0.6150073E-03)
number of electron 674.0000009 magnetization 0.2792219
augmentation part 200.1814780 magnetization 0.4484008
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.112764 electrons x Angstroem
Tr[quadrupol] -14439.697690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 7.004102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55070E-01 rms(broyden)= 0.55069E-01
rms(prec ) = 0.56819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
23.2055 2.7440 2.4321 2.4321 1.9733 1.9733 1.6048 1.4756 1.4756 1.0802
1.0802 0.7802 0.7802 0.8074 0.6615 0.6615 0.5888 0.5888 0.5984 0.5846
0.5846 0.1069 0.3755 0.3448 0.2840 0.2840 0.3087 0.2894 0.2067 0.2108
0.2665 0.2550 0.2478 0.2478 0.1751 0.1713 0.1703 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65602242
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404340.79346091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57560399
PAW double counting = 61550.27508073 -59928.80334065
entropy T*S EENTRO = -0.00079565
eigenvalues EBANDS = -2546.72860418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60497994 eV
energy without entropy = -415.60418429 energy(sigma->0) = -415.60471472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.6242411E-01 (-0.5459080E-03)
number of electron 674.0000009 magnetization 0.3362753
augmentation part 200.1828487 magnetization 0.4725843
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.107941 electrons x Angstroem
Tr[quadrupol] -14439.418502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction 6.382520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50247E-01 rms(broyden)= 0.50247E-01
rms(prec ) = 0.53587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
23.3256 3.4666 2.3184 2.3184 1.9723 1.9723 1.7443 1.5218 1.5218 1.1196
1.1196 0.8259 0.8259 0.8480 0.6613 0.6613 0.5928 0.5928 0.6368 0.6368
0.5552 0.1069 0.4050 0.3684 0.2840 0.2840 0.3278 0.3039 0.2904 0.2067
0.2108 0.2556 0.2556 0.2467 0.2467 0.1751 0.1713 0.1703 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03447206
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404332.64085107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49654339
PAW double counting = 61547.24296426 -59925.72531569
entropy T*S EENTRO = -0.00064830
eigenvalues EBANDS = -2554.28908300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66740405 eV
energy without entropy = -415.66675575 energy(sigma->0) = -415.66718795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11937
total energy-change (2. order) :-0.5710236E-01 (-0.7749463E-03)
number of electron 674.0000009 magnetization 0.1413267
augmentation part 200.1872290 magnetization 0.2201261
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.096125 electrons x Angstroem
Tr[quadrupol] -14439.036619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 5.397036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37256E-01 rms(broyden)= 0.37256E-01
rms(prec ) = 0.40321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
23.4011 4.6920 2.3084 2.3084 1.9711 1.9711 1.9561 1.5081 1.5081 1.1503
1.1503 0.8815 0.8815 0.8320 0.8320 0.6736 0.6736 0.5938 0.5938 0.6421
0.5768 0.5768 0.1069 0.3813 0.3607 0.2840 0.2840 0.3137 0.3060 0.2863
0.2067 0.2108 0.2546 0.2524 0.2464 0.2464 0.1751 0.1713 0.1703 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.04905820
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404321.66294218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41273985
PAW double counting = 61547.14992881 -59925.60516176
entropy T*S EENTRO = -0.00081775
eigenvalues EBANDS = -2564.28182589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72450641 eV
energy without entropy = -415.72368866 energy(sigma->0) = -415.72423383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) :-0.8513987E-01 (-0.7503520E-03)
number of electron 674.0000009 magnetization -0.2584859
augmentation part 200.1876555 magnetization -0.1873585
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.077510 electrons x Angstroem
Tr[quadrupol] -14438.627880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 3.889359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30814E-01 rms(broyden)= 0.30813E-01
rms(prec ) = 0.34764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
23.6559 6.3221 2.4484 2.4484 1.9710 1.9710 2.0438 1.4894 1.4894 1.1815
1.1815 1.0630 1.0630 0.8011 0.8011 0.6707 0.6707 0.5911 0.5911 0.6225
0.6225 0.5740 0.1069 0.3997 0.3697 0.2840 0.2840 0.3384 0.3072 0.3014
0.2821 0.2067 0.2108 0.2554 0.2510 0.2462 0.2462 0.1751 0.1713 0.1703
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54147556
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404310.59521287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30810342
PAW double counting = 61549.24559081 -59927.68137463
entropy T*S EENTRO = -0.00072120
eigenvalues EBANDS = -2573.84202167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80964628 eV
energy without entropy = -415.80892508 energy(sigma->0) = -415.80940588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11838
total energy-change (2. order) :-0.1224015E+00 (-0.6019504E-03)
number of electron 674.0000009 magnetization -0.4210491
augmentation part 200.1861945 magnetization -0.3145397
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060993 electrons x Angstroem
Tr[quadrupol] -14438.348922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 2.878545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29312E-01 rms(broyden)= 0.29312E-01
rms(prec ) = 0.34863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
23.9188 7.8590 2.4594 2.4594 1.9697 1.9697 1.8955 1.8177 1.4902 1.4902
1.0743 1.0743 1.0047 0.8073 0.8073 0.6684 0.6684 0.5949 0.5949 0.6495
0.6495 0.5664 0.5664 0.1069 0.3985 0.3689 0.2840 0.2840 0.3302 0.3048
0.2942 0.2067 0.2108 0.2778 0.2555 0.2511 0.2459 0.2453 0.1751 0.1713
0.1703 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53072885
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404303.10121204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17485111
PAW double counting = 61548.93308828 -59927.34547748
entropy T*S EENTRO = -0.00064915
eigenvalues EBANDS = -2580.33789170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93204783 eV
energy without entropy = -415.93139868 energy(sigma->0) = -415.93183145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.9110489E-01 (-0.1275950E-03)
number of electron 674.0000009 magnetization -0.4024419
augmentation part 200.1856206 magnetization -0.2812762
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.051941 electrons x Angstroem
Tr[quadrupol] -14438.292595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 2.296362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29701E-01 rms(broyden)= 0.29701E-01
rms(prec ) = 0.30918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
23.9454 9.0811 2.4795 2.4795 1.9686 1.9686 1.8999 1.8999 1.4954 1.4954
1.0814 1.0814 1.1312 0.8219 0.8219 0.6697 0.6697 0.5961 0.5961 0.6894
0.6379 0.6379 0.5650 0.4643 0.1069 0.3699 0.3699 0.2840 0.2840 0.3199
0.3036 0.2931 0.2067 0.2108 0.2731 0.2550 0.2515 0.2458 0.2452 0.1751
0.1713 0.1703 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94857564
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404301.81848462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08302150
PAW double counting = 61549.53361835 -59927.95254606
entropy T*S EENTRO = -0.00055016
eigenvalues EBANDS = -2581.03130167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02315272 eV
energy without entropy = -416.02260256 energy(sigma->0) = -416.02296933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.5055187E-01 (-0.6058668E-04)
number of electron 674.0000009 magnetization -0.2862594
augmentation part 200.1862465 magnetization -0.1741379
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.044678 electrons x Angstroem
Tr[quadrupol] -14438.270293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.841981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23069E-01 rms(broyden)= 0.23068E-01
rms(prec ) = 0.23623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
23.8849 10.3069 2.5977 2.5977 1.9694 1.9694 2.0946 1.5071 1.5071 1.5214
1.5214 1.0805 1.0805 0.8226 0.8226 0.6723 0.6723 0.7503 0.7503 0.5940
0.5940 0.6224 0.5582 0.5582 0.1069 0.3861 0.3718 0.2840 0.2840 0.3299
0.3035 0.3035 0.2819 0.2067 0.2108 0.2561 0.2561 0.2509 0.2466 0.2440
0.1751 0.1713 0.1703 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49421467
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404301.54619278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03214345
PAW double counting = 61553.17181654 -59931.62881515
entropy T*S EENTRO = -0.00073967
eigenvalues EBANDS = -2580.81064596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07370460 eV
energy without entropy = -416.07296493 energy(sigma->0) = -416.07345804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.2007438E-01 (-0.4586500E-04)
number of electron 674.0000009 magnetization -0.2091055
augmentation part 200.1877663 magnetization -0.1216550
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037110 electrons x Angstroem
Tr[quadrupol] -14438.267046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.419234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13443E-01 rms(broyden)= 0.13443E-01
rms(prec ) = 0.14140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
23.7574 10.3870 1.7095 1.7095 2.4022 2.1255 2.1255 1.6795 1.6795 1.0108
1.0108 0.7651 0.7651 0.6538 0.6538 0.6583 0.6583 0.5533 0.5533 0.5516
0.3997 0.3690 0.3460 0.3189 0.3189 0.1803 0.1664 0.1682 0.1706 0.1732
0.3053 0.2967 0.2076 0.2159 0.2806 0.2548 0.2530 0.2476 0.2434 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07148585
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404301.95894591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01125755
PAW double counting = 61557.76310099 -59936.27679696
entropy T*S EENTRO = -0.00110988
eigenvalues EBANDS = -2579.91728492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09377898 eV
energy without entropy = -416.09266910 energy(sigma->0) = -416.09340902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.1333963E-02 (-0.1435139E-04)
number of electron 674.0000009 magnetization -0.1524371
augmentation part 200.1868077 magnetization -0.0889252
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.031460 electrons x Angstroem
Tr[quadrupol] -14438.308763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.203161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95615E-02 rms(broyden)= 0.95612E-02
rms(prec ) = 0.99141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
23.5463 10.9436 1.6874 1.6874 2.4849 2.1048 2.1048 1.7130 1.7130 1.0709
1.0709 0.8164 0.8164 0.7238 0.7238 0.6592 0.6592 0.6352 0.6352 0.5538
0.4247 0.3608 0.3608 0.3677 0.3018 0.3018 0.3189 0.3084 0.1888 0.1679
0.1741 0.1703 0.1713 0.2078 0.2804 0.2211 0.2533 0.2533 0.2476 0.2436
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85542449
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404303.59522887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01757850
PAW double counting = 61556.80178187 -59935.31224278
entropy T*S EENTRO = -0.00121556
eigenvalues EBANDS = -2578.07572489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09511294 eV
energy without entropy = -416.09389738 energy(sigma->0) = -416.09470775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) :-0.3204962E-02 (-0.8708924E-05)
number of electron 674.0000009 magnetization -0.0659561
augmentation part 200.1860135 magnetization -0.0218783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.026298 electrons x Angstroem
Tr[quadrupol] -14438.331412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.927295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76961E-02 rms(broyden)= 0.76959E-02
rms(prec ) = 0.79167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
23.2011 11.6167 2.6335 1.7621 1.7621 2.0814 2.0814 1.7666 1.7666 1.5057
1.0535 1.0535 0.7382 0.7382 0.7231 0.7231 0.6346 0.6346 0.5807 0.5807
0.5590 0.3847 0.3738 0.3628 0.1853 0.1678 0.1735 0.1700 0.1709 0.3296
0.3051 0.3051 0.3082 0.3082 0.2076 0.2171 0.2803 0.2537 0.2537 0.2408
0.2433 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57956765
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404304.66736120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02068917
PAW double counting = 61556.12196574 -59934.63380938
entropy T*S EENTRO = -0.00127004
eigenvalues EBANDS = -2576.73261415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09831790 eV
energy without entropy = -416.09704786 energy(sigma->0) = -416.09789455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.1879603E-02 (-0.8455316E-05)
number of electron 674.0000009 magnetization -0.0238834
augmentation part 200.1856623 magnetization -0.0033249
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.021546 electrons x Angstroem
Tr[quadrupol] -14438.353511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.759735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46970E-02 rms(broyden)= 0.46967E-02
rms(prec ) = 0.50079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
23.0497 11.9569 1.7997 1.7997 2.5940 2.2173 2.2173 1.7487 1.7487 1.6820
1.1393 1.1393 0.7418 0.7418 0.7414 0.7414 0.6137 0.6137 0.6140 0.6140
0.5584 0.4753 0.3845 0.3743 0.3625 0.1850 0.1678 0.1734 0.1700 0.1709
0.2074 0.2171 0.3164 0.3164 0.3057 0.2924 0.2924 0.2798 0.2535 0.2535
0.2400 0.2430 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41201363
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404305.69913949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02475707
PAW double counting = 61555.21867600 -59933.73144301
entropy T*S EENTRO = -0.00130431
eigenvalues EBANDS = -2575.53827170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10019750 eV
energy without entropy = -416.09889319 energy(sigma->0) = -416.09976273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7847
total energy-change (2. order) :-0.7462599E-03 (-0.3461310E-05)
number of electron 674.0000009 magnetization -0.0139748
augmentation part 200.1858332 magnetization -0.0036660
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.018205 electrons x Angstroem
Tr[quadrupol] -14438.364667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.587609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30594E-02 rms(broyden)= 0.30591E-02
rms(prec ) = 0.38445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
23.0199 12.1613 2.6095 2.6095 1.8108 1.8108 1.9021 1.9021 1.6737 1.6737
1.2257 1.2257 0.7413 0.7413 0.7594 0.7594 0.6629 0.6629 0.6544 0.5895
0.5895 0.5556 0.3933 0.3710 0.3709 0.3547 0.1679 0.1743 0.1702 0.1713
0.1871 0.3192 0.3058 0.2963 0.2963 0.2075 0.2181 0.2912 0.2747 0.2535
0.2535 0.2403 0.2423 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23989141
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404306.29210640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02678012
PAW double counting = 61554.66132946 -59933.17730525
entropy T*S EENTRO = -0.00130007
eigenvalues EBANDS = -2574.77274735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10094376 eV
energy without entropy = -416.09964370 energy(sigma->0) = -416.10051041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7450
total energy-change (2. order) :-0.1096683E-02 (-0.2387481E-05)
number of electron 674.0000009 magnetization 0.0055245
augmentation part 200.1862101 magnetization 0.0129138
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.015444 electrons x Angstroem
Tr[quadrupol] -14438.376173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.452413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21482E-02 rms(broyden)= 0.21478E-02
rms(prec ) = 0.25842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
16.2138 12.1660 2.6918 2.4006 2.2611 1.5002 1.5002 1.6881 1.3668 1.3668
1.1147 0.7234 0.7234 0.7788 0.7788 0.6282 0.6282 0.5973 0.5411 0.5156
0.4115 0.3891 0.3806 0.1500 0.3476 0.1752 0.1679 0.1702 0.1711 0.3284
0.2112 0.3129 0.2976 0.2888 0.2696 0.2737 0.2390 0.2442 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10469874
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404306.85593856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02755896
PAW double counting = 61554.27392424 -59932.79600489
entropy T*S EENTRO = -0.00130345
eigenvalues EBANDS = -2574.06948980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10204045 eV
energy without entropy = -416.10073700 energy(sigma->0) = -416.10160596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.1017337E-03 (-0.1255057E-05)
number of electron 674.0000009 magnetization -0.0154664
augmentation part 200.1857172 magnetization -0.0128913
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.013970 electrons x Angstroem
Tr[quadrupol] -14438.387005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.367556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16905E-02 rms(broyden)= 0.16901E-02
rms(prec ) = 0.18799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
16.0820 12.2251 2.9309 2.3591 2.3591 1.5293 1.5293 1.6645 1.3473 1.3473
1.2351 0.7411 0.7411 0.7832 0.7832 0.6681 0.6681 0.5887 0.5399 0.5133
0.1306 0.4107 0.3986 0.3986 0.3764 0.1678 0.1751 0.1712 0.1702 0.3382
0.3287 0.2107 0.2996 0.2996 0.2364 0.2437 0.2499 0.2499 0.2680 0.2721
0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01984266
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404307.42069909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03082395
PAW double counting = 61553.99717585 -59932.51694696
entropy T*S EENTRO = -0.00128882
eigenvalues EBANDS = -2573.42556408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10214218 eV
energy without entropy = -416.10085336 energy(sigma->0) = -416.10171258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6638
total energy-change (2. order) :-0.5489651E-03 (-0.8333301E-06)
number of electron 674.0000009 magnetization -0.0047801
augmentation part 200.1857375 magnetization 0.0017133
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.012790 electrons x Angstroem
Tr[quadrupol] -14438.389066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.298333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17790E-02 rms(broyden)= 0.17787E-02
rms(prec ) = 0.21041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
16.2099 12.2607 3.0016 2.4432 2.4432 1.5023 1.5023 1.7711 1.4792 1.4792
1.2986 0.7386 0.7386 0.7688 0.7688 0.7690 0.6518 0.6228 0.5398 0.4964
0.4442 0.4121 0.4121 0.1306 0.3887 0.3492 0.1946 0.1678 0.1750 0.1710
0.1703 0.3317 0.3209 0.2103 0.2968 0.2859 0.2762 0.2720 0.2418 0.2488
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95062097
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404307.64258894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03083957
PAW double counting = 61553.59103352 -59932.11001564
entropy T*S EENTRO = -0.00128847
eigenvalues EBANDS = -2573.13580646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10269115 eV
energy without entropy = -416.10140268 energy(sigma->0) = -416.10226166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6489
total energy-change (2. order) :-0.3976407E-03 (-0.5572992E-06)
number of electron 674.0000009 magnetization -0.0109934
augmentation part 200.1854176 magnetization -0.0074757
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.011796 electrons x Angstroem
Tr[quadrupol] -14438.392531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.204766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85730E-03 rms(broyden)= 0.85658E-03
rms(prec ) = 0.97191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
16.1157 12.2531 3.4197 2.6248 2.3860 1.4981 1.4981 1.8066 1.4965 1.4965
1.3565 1.0380 0.7393 0.7393 0.7724 0.7724 0.7808 0.5747 0.5747 0.5635
0.5380 0.1299 0.4139 0.3976 0.3976 0.1793 0.1744 0.1704 0.1704 0.1679
0.3590 0.2102 0.3356 0.3356 0.3148 0.2971 0.2823 0.2761 0.2725 0.2418
0.2506 0.2506 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85705486
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.02474652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03208883
PAW double counting = 61553.46154601 -59931.98059324
entropy T*S EENTRO = -0.00129199
eigenvalues EBANDS = -2572.66166104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10308879 eV
energy without entropy = -416.10179680 energy(sigma->0) = -416.10265812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6116
total energy-change (2. order) :-0.5193195E-03 (-0.6411594E-06)
number of electron 674.0000009 magnetization -0.0133341
augmentation part 200.1853739 magnetization -0.0092958
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.009298 electrons x Angstroem
Tr[quadrupol] -14438.414792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.494318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15469E-02 rms(broyden)= 0.15465E-02
rms(prec ) = 0.20643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
15.9232 12.2450 3.6887 2.5825 2.4327 1.5103 1.5103 1.9824 1.5064 1.5064
1.2535 1.2535 0.7329 0.7329 0.7660 0.7660 0.7799 0.6147 0.6147 0.5493
0.5081 0.5081 0.1002 0.4211 0.4211 0.3773 0.1789 0.1745 0.1704 0.1704
0.1679 0.3554 0.2102 0.3370 0.3180 0.3180 0.2965 0.2824 0.2764 0.2725
0.2418 0.2510 0.2510 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14660775
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.43333078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03329115
PAW double counting = 61553.25437415 -59931.77439692
entropy T*S EENTRO = -0.00129036
eigenvalues EBANDS = -2572.54337741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10360811 eV
energy without entropy = -416.10231775 energy(sigma->0) = -416.10317799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.2996630E-03 (-0.2770607E-06)
number of electron 674.0000009 magnetization -0.0121754
augmentation part 200.1853687 magnetization -0.0079502
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.007731 electrons x Angstroem
Tr[quadrupol] -14438.422155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.526303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16693E-02 rms(broyden)= 0.16689E-02
rms(prec ) = 0.23099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
11.4185 11.4185 3.1931 1.6549 1.6549 2.2558 2.2558 2.1101 1.7292 1.1038
0.9124 0.9124 0.8998 0.7024 0.7024 0.6827 0.6827 0.5858 0.5858 0.4896
0.4775 0.1067 0.3764 0.3764 0.1819 0.1682 0.1700 0.1700 0.1735 0.3379
0.3229 0.3169 0.3137 0.2415 0.2465 0.2465 0.2506 0.2967 0.2788 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17859426
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.59012166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03363725
PAW double counting = 61553.24281946 -59931.76368882
entropy T*S EENTRO = -0.00128977
eigenvalues EBANDS = -2572.41837278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10390777 eV
energy without entropy = -416.10261800 energy(sigma->0) = -416.10347785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3590
total energy-change (2. order) :-0.3312398E-04 (-0.7895690E-07)
number of electron 674.0000009 magnetization -0.0055057
augmentation part 200.1852905 magnetization -0.0016119
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.007266 electrons x Angstroem
Tr[quadrupol] -14438.427967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.538046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12048E-02 rms(broyden)= 0.12043E-02
rms(prec ) = 0.15921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
11.5098 11.5098 3.8376 2.4476 2.1460 2.1460 1.5552 1.5552 1.7926 1.1168
0.9762 0.9762 0.9097 0.6875 0.6875 0.7113 0.7113 0.5812 0.5812 0.5223
0.4988 0.4651 0.1009 0.3750 0.3750 0.1836 0.1736 0.1680 0.1703 0.1703
0.3354 0.3172 0.3135 0.2415 0.2463 0.2477 0.2497 0.2966 0.2918 0.2784
0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19033660
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.71492556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03401739
PAW double counting = 61553.20176226 -59931.72257882
entropy T*S EENTRO = -0.00129509
eigenvalues EBANDS = -2572.30577197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10394089 eV
energy without entropy = -416.10264580 energy(sigma->0) = -416.10350920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4948
total energy-change (2. order) :-0.1481918E-03 (-0.1504704E-06)
number of electron 674.0000009 magnetization -0.0025019
augmentation part 200.1852657 magnetization -0.0002555
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.007279 electrons x Angstroem
Tr[quadrupol] -14438.430832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.538986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57527E-03 rms(broyden)= 0.57416E-03
rms(prec ) = 0.60854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
11.5004 11.5004 4.3647 2.6075 2.0902 2.0902 1.5422 1.5422 1.6338 1.4928
0.9938 0.9938 0.7009 0.7009 0.8871 0.8871 0.5935 0.5935 0.6837 0.6424
0.0668 0.5023 0.4641 0.3763 0.3763 0.1765 0.1738 0.1676 0.1692 0.1705
0.3307 0.3177 0.3134 0.3018 0.2962 0.2401 0.2415 0.2576 0.2471 0.2502
0.2785 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19127689
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.84679713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03446384
PAW double counting = 61553.23932379 -59931.76077039
entropy T*S EENTRO = -0.00129289
eigenvalues EBANDS = -2572.17480749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10408908 eV
energy without entropy = -416.10279620 energy(sigma->0) = -416.10365812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5917
total energy-change (2. order) :-0.2904604E-03 (-0.2772935E-06)
number of electron 674.0000009 magnetization -0.0036662
augmentation part 200.1853163 magnetization -0.0022614
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.008103 electrons x Angstroem
Tr[quadrupol] -14438.429233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.551668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19837E-02 rms(broyden)= 0.19833E-02
rms(prec ) = 0.29014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
11.6850 11.6850 4.3774 2.5971 1.5405 1.5405 2.1293 2.1293 1.5567 1.5567
1.1132 0.7181 0.7181 0.9130 0.8863 0.8863 0.6451 0.6451 0.6884 0.6884
0.0409 0.5633 0.4628 0.3762 0.3762 0.1758 0.1676 0.1692 0.1703 0.1736
0.2203 0.3041 0.3041 0.3259 0.3181 0.3123 0.2971 0.2787 0.2416 0.2516
0.2516 0.2474 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20395814
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.93539168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03459542
PAW double counting = 61553.31026021 -59931.83230068
entropy T*S EENTRO = -0.00128654
eigenvalues EBANDS = -2572.09872873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10437955 eV
energy without entropy = -416.10309301 energy(sigma->0) = -416.10395070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2813
total energy-change (2. order) :-0.6068160E-04 (-0.2733651E-07)
number of electron 674.0000009 magnetization -0.0065460
augmentation part 200.1853223 magnetization -0.0048614
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.008142 electrons x Angstroem
Tr[quadrupol] -14438.426198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.529999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14399E-02 rms(broyden)= 0.14395E-02
rms(prec ) = 0.20970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
12.3344 12.3344 4.4076 2.6220 2.2887 2.2887 1.4557 1.4557 1.4697 1.4697
1.1038 1.1038 0.9221 0.9221 0.7218 0.7218 0.6954 0.6954 0.6677 0.6677
0.0486 0.5686 0.5063 0.4582 0.3771 0.3771 0.1755 0.1677 0.1693 0.1736
0.1705 0.2050 0.3281 0.3281 0.3180 0.3113 0.2952 0.2843 0.2746 0.2696
0.2415 0.2523 0.2513 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18228915
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.92944144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03454724
PAW double counting = 61553.34089746 -59931.86299802
entropy T*S EENTRO = -0.00128751
eigenvalues EBANDS = -2572.08296142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10444023 eV
energy without entropy = -416.10315271 energy(sigma->0) = -416.10401106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2677
total energy-change (2. order) :-0.7791525E-04 (-0.1757521E-07)
number of electron 674.0000009 magnetization -0.0027771
augmentation part 200.1853370 magnetization -0.0003983
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.008223 electrons x Angstroem
Tr[quadrupol] -14438.421439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.510761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79190E-03 rms(broyden)= 0.79113E-03
rms(prec ) = 0.10873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
11.9997 5.1463 5.1463 2.6371 2.4820 2.0771 1.5766 1.5766 1.3675 0.7872
0.7872 0.9544 0.7468 0.7468 0.0279 0.7688 0.6885 0.6240 0.6240 0.5020
0.5020 0.5396 0.4480 0.3833 0.1841 0.1734 0.1677 0.1705 0.1699 0.3436
0.3184 0.3132 0.3132 0.2394 0.2470 0.2509 0.2847 0.2658 0.2698 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16305125
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.88430987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03426631
PAW double counting = 61553.37189279 -59931.89378643
entropy T*S EENTRO = -0.00128832
eigenvalues EBANDS = -2572.10885817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10451814 eV
energy without entropy = -416.10322982 energy(sigma->0) = -416.10408870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4270
total energy-change (2. order) :-0.1094751E-03 (-0.1325601E-06)
number of electron 674.0000009 magnetization -0.0041771
augmentation part 200.1852342 magnetization -0.0029145
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.008160 electrons x Angstroem
Tr[quadrupol] -14438.417614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.482503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24172E-03 rms(broyden)= 0.23918E-03
rms(prec ) = 0.25405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
12.1458 5.2929 5.2929 2.7443 2.4773 2.2045 1.6051 1.6051 1.1695 1.1505
0.7690 0.7690 0.7756 0.7756 0.7570 0.7570 0.0278 0.6410 0.6410 0.4917
0.4917 0.5601 0.4353 0.4353 0.3832 0.1841 0.1730 0.1677 0.1706 0.1699
0.3417 0.3184 0.3184 0.3081 0.2394 0.2842 0.2765 0.2700 0.2470 0.2517
0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13479349
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.92775206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03441203
PAW double counting = 61553.38805817 -59931.90976222
entropy T*S EENTRO = -0.00129198
eigenvalues EBANDS = -2572.03759936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10462762 eV
energy without entropy = -416.10333564 energy(sigma->0) = -416.10419696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2860
total energy-change (2. order) :-0.8343793E-04 (-0.2456361E-07)
number of electron 674.0000009 magnetization -0.0032113
augmentation part 200.1852545 magnetization -0.0018013
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.008390 electrons x Angstroem
Tr[quadrupol] -14438.414443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.471088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25194E-03 rms(broyden)= 0.24958E-03
rms(prec ) = 0.27153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
12.1796 5.5159 5.5159 3.0053 2.5041 2.2190 1.6891 1.6891 1.2585 1.2585
0.8197 0.8197 0.8229 0.8229 0.7431 0.7431 0.0253 0.7102 0.4913 0.4913
0.6127 0.6127 0.5449 0.4461 0.3834 0.1811 0.1727 0.1675 0.1703 0.1699
0.3564 0.3172 0.3172 0.3066 0.2390 0.2842 0.2470 0.2504 0.2754 0.2692
0.2593 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12337856
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.92997731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03431288
PAW double counting = 61553.34726662 -59931.86886696
entropy T*S EENTRO = -0.00129112
eigenvalues EBANDS = -2572.02404802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10471106 eV
energy without entropy = -416.10341993 energy(sigma->0) = -416.10428068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3325
total energy-change (2. order) :-0.7418425E-04 (-0.4425131E-07)
number of electron 674.0000009 magnetization -0.0036326
augmentation part 200.1852569 magnetization -0.0026140
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.008703 electrons x Angstroem
Tr[quadrupol] -14438.410615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.462663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21361E-03 rms(broyden)= 0.21083E-03
rms(prec ) = 0.24191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
12.2527 5.9832 5.9832 3.1767 2.5126 2.2408 1.6977 1.6977 1.2481 1.2481
0.7971 0.7971 0.7715 0.7715 0.8341 0.8341 0.0254 0.7140 0.6218 0.6218
0.5137 0.5137 0.5240 0.4893 0.4449 0.3835 0.1800 0.1675 0.1727 0.1708
0.1699 0.3355 0.3214 0.3165 0.3076 0.2278 0.2841 0.2472 0.2511 0.2511
0.2624 0.2753 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11495322
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.92784476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03422405
PAW double counting = 61553.32240025 -59931.84377894
entropy T*S EENTRO = -0.00129131
eigenvalues EBANDS = -2572.01796204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10478524 eV
energy without entropy = -416.10349393 energy(sigma->0) = -416.10435480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2959
total energy-change (2. order) :-0.3972116E-04 (-0.2746420E-07)
number of electron 674.0000009 magnetization -0.0034227
augmentation part 200.1852675 magnetization -0.0023269
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.008915 electrons x Angstroem
Tr[quadrupol] -14438.407197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.447338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17415E-03 rms(broyden)= 0.17073E-03
rms(prec ) = 0.17494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
12.2508 6.2250 6.2250 3.1702 2.4992 2.2397 1.7634 1.7634 1.3191 1.1828
1.1828 0.7917 0.7917 0.8938 0.8938 0.6970 0.6970 0.0255 0.6422 0.6272
0.6272 0.5157 0.5157 0.4776 0.4776 0.4122 0.3812 0.1806 0.1677 0.1724
0.1715 0.1699 0.2050 0.3382 0.3182 0.3182 0.3072 0.2457 0.2469 0.2511
0.2604 0.2834 0.2775 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09962870
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.90605666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03408115
PAW double counting = 61553.32971175 -59931.85103433
entropy T*S EENTRO = -0.00129101
eigenvalues EBANDS = -2572.02437886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10482496 eV
energy without entropy = -416.10353395 energy(sigma->0) = -416.10439462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.3338409E-04 (-0.3487249E-07)
number of electron 674.0000009 magnetization -0.0012599
augmentation part 200.1852722 magnetization -0.0002809
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009120 electrons x Angstroem
Tr[quadrupol] -14438.404062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.430407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16907E-03 rms(broyden)= 0.16555E-03
rms(prec ) = 0.17218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
11.7626 6.1546 5.0759 3.1584 2.2561 2.2561 1.7458 1.7458 1.2730 1.2730
1.0062 0.8247 0.8247 0.6911 0.6911 0.6698 0.5367 0.5367 0.0247 0.5945
0.5217 0.4448 0.4448 0.4011 0.1676 0.1703 0.1714 0.1847 0.2035 0.3459
0.3327 0.3327 0.3094 0.2976 0.2856 0.2733 0.2566 0.2566 0.2440 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08269693
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.89411704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03399439
PAW double counting = 61553.31786109 -59931.83916931
entropy T*S EENTRO = -0.00129106
eigenvalues EBANDS = -2572.01934765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10485834 eV
energy without entropy = -416.10356728 energy(sigma->0) = -416.10442799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.1661552E-04 (-0.2296657E-07)
number of electron 674.0000009 magnetization -0.0013871
augmentation part 200.1852673 magnetization -0.0010209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.009351 electrons x Angstroem
Tr[quadrupol] -14438.399525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.385507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82835E-04 rms(broyden)= 0.75378E-04
rms(prec ) = 0.80917E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
11.8059 6.4173 5.1934 3.1630 2.3182 2.3182 1.8497 1.5985 1.2939 1.2939
1.1259 0.8322 0.7910 0.7088 0.7088 0.6756 0.5399 0.5399 0.0251 0.5954
0.5057 0.5057 0.4090 0.4090 0.1676 0.1703 0.1715 0.1847 0.1918 0.3557
0.3557 0.3379 0.3131 0.3131 0.2446 0.2486 0.2554 0.2836 0.2836 0.2692
0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03779663
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.87588756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03390696
PAW double counting = 61553.32002486 -59931.84128285
entropy T*S EENTRO = -0.00129168
eigenvalues EBANDS = -2571.99265563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10487496 eV
energy without entropy = -416.10358328 energy(sigma->0) = -416.10444440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2489
total energy-change (2. order) :-0.1041457E-04 (-0.1306727E-07)
number of electron 674.0000009 magnetization -0.0008262
augmentation part 200.1852661 magnetization -0.0004590
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009430 electrons x Angstroem
Tr[quadrupol] -14438.396062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.332494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77225E-04 rms(broyden)= 0.69168E-04
rms(prec ) = 0.72730E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
11.8234 6.4237 5.9397 3.1630 2.5570 2.2998 2.0319 1.5584 1.5584 1.1994
1.1994 0.9056 0.7630 0.7630 0.0278 0.5911 0.5911 0.6754 0.5888 0.5888
0.6104 0.5253 0.4251 0.4251 0.3947 0.1837 0.1676 0.1703 0.1713 0.1913
0.2147 0.3434 0.3337 0.3337 0.3108 0.3060 0.2457 0.2486 0.2555 0.2852
0.2729 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98478412
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.87265984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03388750
PAW double counting = 61553.31416467 -59931.83539418
entropy T*S EENTRO = -0.00129169
eigenvalues EBANDS = -2571.94289025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10488537 eV
energy without entropy = -416.10359368 energy(sigma->0) = -416.10445481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.1065848E-04 (-0.1905683E-07)
number of electron 674.0000009 magnetization -0.0004626
augmentation part 200.1852639 magnetization -0.0002608
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.009530 electrons x Angstroem
Tr[quadrupol] -14438.386860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.165427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92419E-04 rms(broyden)= 0.85798E-04
rms(prec ) = 0.11712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
11.8570 7.0289 6.2404 3.1434 2.5766 2.2941 2.0724 1.6355 1.6355 1.2076
1.2076 0.9901 0.7811 0.7811 0.7315 0.7315 0.6678 0.5097 0.5097 0.6221
0.0295 0.5038 0.4552 0.4452 0.4452 0.3554 0.3554 0.1854 0.1760 0.1678
0.1705 0.1704 0.2017 0.3321 0.3188 0.3095 0.2811 0.2811 0.2729 0.2633
0.2559 0.2448 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81771674
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.87313495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03388913
PAW double counting = 61553.30749725 -59931.82872703
entropy T*S EENTRO = -0.00129171
eigenvalues EBANDS = -2571.77535976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10489603 eV
energy without entropy = -416.10360432 energy(sigma->0) = -416.10446546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.7831215E-05 (-0.1867542E-07)
number of electron 674.0000009 magnetization -0.0004626
augmentation part 200.1852639 magnetization -0.0002608
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.009477 electrons x Angstroem
Tr[quadrupol] -14438.383456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.107950 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76024038
Ewald energy TEWEN = 354432.26388099
-Hartree energ DENC = -404308.86971349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03388026
PAW double counting = 61553.30932430 -59931.83053579
entropy T*S EENTRO = -0.00129216
eigenvalues EBANDS = -2571.72132167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10490386 eV
energy without entropy = -416.10361170 energy(sigma->0) = -416.10447314
--------------------------------------------------------------------------------------------------------
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 -73.9093 2 -73.8970 3 -73.9087 4 -73.9043 5 -73.9093
6 -73.9038 7 -73.9060 8 -73.9073 9 -73.9133 10 -73.9025
11 -73.9084 12 -73.9047 13 -73.9081 14 -73.9080 15 -73.9060
16 -73.9045 17 -74.4263 18 -74.4309 19 -74.4204 20 -74.4225
21 -74.4159 22 -74.4278 23 -74.4162 24 -74.4343 25 -74.4262
26 -74.4241 27 -74.4214 28 -74.4246 29 -74.4313 30 -74.4321
31 -74.4232 32 -74.4374 33 -74.4498 34 -74.4209 35 -74.4500
36 -74.4294 37 -74.4165 38 -74.4123 39 -74.4187 40 -74.4268
41 -74.4224 42 -74.4223 43 -74.4241 44 -74.4209 45 -74.4083
46 -74.4222 47 -74.4538 48 -74.4152 49 -73.9370 50 -73.8896
51 -73.9379 52 -73.8889 53 -73.9596 54 -73.8908 55 -73.9119
56 -73.9203 57 -73.9050 58 -73.9029 59 -73.9174 60 -73.8897
61 -73.9296 62 -73.9254 63 -73.9056 64 -73.9199 65 -39.5102
66 -40.7007 67 -40.0157 68 -40.3223 69 -77.7449 70 -76.5496
71 -75.9432 72 -76.3011 73 -94.9351
E-fermi : -0.2544 XC(G=0): -5.1284 alpha+bet : -5.3836
Fermi energy: -0.2544329315
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5808 1.00000
2 -21.6290 1.00000
3 -21.0843 1.00000
4 -20.2340 1.00000
5 -11.1980 1.00000
6 -10.4042 1.00000
7 -9.8588 1.00000
8 -8.9828 1.00000
9 -8.4975 1.00000
10 -8.0268 1.00000
11 -8.0238 1.00000
12 -8.0232 1.00000
13 -8.0182 1.00000
14 -8.0154 1.00000
15 -8.0124 1.00000
16 -7.4064 1.00000
17 -7.3371 1.00000
18 -7.1959 1.00000
19 -7.0920 1.00000
20 -7.0898 1.00000
21 -7.0819 1.00000
22 -6.9564 1.00000
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24 -6.9456 1.00000
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26 -6.9371 1.00000
27 -6.9307 1.00000
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29 -6.9224 1.00000
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31 -6.8213 1.00000
32 -6.5556 1.00000
33 -6.4871 1.00000
34 -6.4853 1.00000
35 -6.4838 1.00000
36 -6.2115 1.00000
37 -6.1899 1.00000
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42 -6.1752 1.00000
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54 -6.0351 1.00000
55 -6.0204 1.00000
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60 -5.9039 1.00000
61 -5.8608 1.00000
62 -5.8201 1.00000
63 -5.8197 1.00000
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65 -5.8140 1.00000
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86 -5.1788 1.00000
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91 -5.1413 1.00000
92 -5.1391 1.00000
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94 -5.1234 1.00000
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206 -3.0046 1.00000
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260 -1.8000 1.00000
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271 -1.5892 1.00000
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275 -1.5523 1.00000
276 -1.5266 1.00000
277 -1.5236 1.00000
278 -1.5225 1.00000
279 -1.5023 1.00000
280 -1.4804 1.00000
281 -1.4767 1.00000
282 -1.4733 1.00000
283 -1.4678 1.00000
284 -1.4625 1.00000
285 -1.4475 1.00000
286 -1.4384 1.00000
287 -1.4031 1.00000
288 -1.3254 1.00000
289 -1.3219 1.00000
290 -1.3134 1.00000
291 -1.3115 1.00000
292 -1.3077 1.00000
293 -1.3021 1.00000
294 -1.2890 1.00000
295 -1.2012 1.00000
296 -1.1987 1.00000
297 -1.1953 1.00000
298 -1.0230 1.00000
299 -1.0150 1.00000
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| |
| 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) -37.76790
E6 (eV) : -19.9727
E8 (eV) : -17.7952
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389929.26908389298.47556************ -372.48623 -140.93034 0.93254
Hartree400151.47070399627.31716************ -262.59494 -125.48473 39.04904
E(xc) -2991.27156 -2991.41284 -3010.01780 -0.43114 -0.21840 -0.06619
Local ************************808090.94482 618.31896 263.89245 -44.04910
n-local 309.28099 306.87045 242.20233 0.78712 2.04512 -1.55261
augment 3336.00864 3336.38573 3450.95984 0.43478 -0.81864 -0.11701
Kinetic 9861.89301 9857.53627 10169.50630 16.19893 0.70820 5.46641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73719 -39.66432 -26.75171 0.01896 0.00407 -0.01269
-------------------------------------------------------------------------------------
Total -65.42350 -66.63879 4.82943 0.24643 -0.80227 -0.34960
in kB -33.89310 -34.52269 2.50192 0.12767 -0.41562 -0.18111
external pressure = -21.97 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.935E+00 0.369E+00 0.287E+04 0.916E+00 -.346E+00 -.287E+04 0.207E-01 -.221E-01 -.102E+01 -.124E-03 0.964E-04 -.118E-02
-.109E+00 -.546E+00 0.288E+04 0.101E+00 0.556E+00 -.288E+04 0.125E-01 -.909E-02 -.100E+01 -.167E-03 0.136E-03 -.108E-02
0.882E-01 -.121E+00 0.287E+04 -.639E-01 0.146E+00 -.287E+04 -.224E-01 -.237E-01 -.102E+01 -.170E-03 0.989E-04 -.101E-02
0.102E+01 -.132E+01 0.287E+04 -.100E+01 0.134E+01 -.287E+04 -.181E-01 -.154E-01 -.103E+01 -.357E-04 0.629E-04 -.949E-03
0.799E+00 0.798E+00 0.287E+04 -.798E+00 -.810E+00 -.287E+04 -.577E-02 0.160E-01 -.103E+01 -.146E-04 -.252E-03 -.118E-02
0.292E+00 0.315E+00 0.287E+04 -.278E+00 -.317E+00 -.287E+04 -.145E-01 0.305E-02 -.110E+01 -.369E-04 -.196E-03 -.910E-03
-.888E+00 0.171E+01 0.288E+04 0.893E+00 -.169E+01 -.287E+04 -.353E-02 -.188E-01 -.106E+01 -.146E-03 -.190E-03 -.974E-03
0.110E+01 0.138E+00 0.287E+04 -.110E+01 -.137E+00 -.287E+04 0.244E-02 0.244E-03 -.105E+01 -.394E-04 -.181E-03 -.105E-02
0.188E+00 -.126E+01 0.287E+04 -.178E+00 0.128E+01 -.287E+04 -.138E-01 -.116E-01 -.104E+01 0.150E-03 0.188E-03 -.967E-03
0.569E-01 -.506E+00 0.288E+04 -.836E-01 0.526E+00 -.287E+04 0.237E-01 -.171E-01 -.104E+01 0.137E-03 0.124E-03 -.119E-02
-.118E+01 -.436E+00 0.287E+04 0.116E+01 0.438E+00 -.287E+04 0.222E-01 -.158E-02 -.103E+01 0.533E-04 0.221E-03 -.105E-02
0.703E+00 -.965E+00 0.288E+04 -.697E+00 0.985E+00 -.288E+04 -.681E-02 -.175E-01 -.105E+01 0.157E-03 0.129E-03 -.106E-02
-.105E+01 0.851E+00 0.287E+04 0.106E+01 -.858E+00 -.287E+04 -.870E-02 0.707E-02 -.107E+01 0.624E-04 -.378E-04 -.875E-03
-.447E+00 0.101E+01 0.288E+04 0.455E+00 -.100E+01 -.287E+04 -.422E-02 -.117E-01 -.104E+01 0.243E-04 -.514E-04 -.977E-03
-.475E+00 0.406E+00 0.287E+04 0.467E+00 -.427E+00 -.287E+04 0.118E-01 0.209E-01 -.995E+00 0.140E-04 -.109E-04 -.104E-02
0.689E+00 0.289E+00 0.288E+04 -.706E+00 -.296E+00 -.287E+04 0.167E-01 0.501E-02 -.102E+01 0.137E-03 -.137E-03 -.116E-02
0.479E+00 -.207E+01 0.107E+04 -.494E+00 0.208E+01 -.107E+04 0.125E-01 -.445E-02 -.368E+00 0.737E-04 0.227E-03 -.463E-02
-.280E+01 0.230E+00 0.107E+04 0.281E+01 -.205E+00 -.107E+04 0.979E-02 -.264E-01 -.409E+00 -.239E-03 -.297E-03 -.451E-02
-.328E+01 -.329E+01 0.107E+04 0.328E+01 0.331E+01 -.107E+04 0.853E-02 -.218E-01 -.388E+00 -.317E-03 0.763E-04 -.466E-02
0.439E+01 0.936E+00 0.107E+04 -.438E+01 -.918E+00 -.107E+04 -.172E-01 -.189E-01 -.359E+00 0.104E-03 -.131E-03 -.454E-02
-.724E-01 0.163E+01 0.106E+04 0.554E-01 -.162E+01 -.106E+04 0.204E-01 -.128E-01 -.353E+00 0.660E-05 0.185E-03 -.476E-02
0.397E+01 0.482E+01 0.106E+04 -.391E+01 -.481E+01 -.106E+04 -.605E-01 -.184E-01 -.419E+00 0.711E-04 -.134E-03 -.463E-02
0.102E+00 -.228E+01 0.107E+04 -.804E-01 0.230E+01 -.107E+04 -.115E-01 -.167E-01 -.346E+00 -.233E-03 -.208E-04 -.467E-02
0.955E+00 0.272E+01 0.106E+04 -.868E+00 -.268E+01 -.106E+04 -.910E-01 -.398E-01 -.455E+00 -.204E-03 -.333E-03 -.457E-02
-.418E+01 0.428E+00 0.107E+04 0.415E+01 -.383E+00 -.107E+04 0.264E-01 -.524E-01 -.423E+00 -.145E-03 -.151E-03 -.453E-02
-.245E+00 -.647E+01 0.107E+04 0.264E+00 0.645E+01 -.107E+04 -.236E-01 0.245E-01 -.387E+00 -.273E-04 0.123E-03 -.457E-02
0.247E+01 0.604E+00 0.108E+04 -.247E+01 -.615E+00 -.108E+04 -.418E-03 0.861E-02 -.337E+00 0.281E-03 -.204E-04 -.453E-02
0.295E+01 -.511E+01 0.107E+04 -.296E+01 0.509E+01 -.107E+04 0.124E-01 0.246E-01 -.354E+00 0.270E-03 0.298E-03 -.457E-02
-.387E+01 0.452E+01 0.107E+04 0.384E+01 -.450E+01 -.107E+04 0.314E-01 -.340E-01 -.409E+00 -.680E-04 -.200E-03 -.453E-02
-.105E+00 0.108E+01 0.106E+04 0.828E-01 -.108E+01 -.106E+04 0.225E-01 -.588E-02 -.408E+00 0.246E-03 0.262E-03 -.469E-02
-.607E+00 0.621E+01 0.107E+04 0.556E+00 -.621E+01 -.107E+04 0.561E-01 -.275E-02 -.393E+00 0.202E-03 0.356E-04 -.463E-02
0.903E-02 -.333E+01 0.106E+04 0.201E-02 0.325E+01 -.106E+04 -.153E-01 0.835E-01 -.469E+00 -.190E-04 0.786E-04 -.463E-02
0.130E+02 0.198E+02 -.745E+03 -.130E+02 -.198E+02 0.745E+03 -.695E-01 -.383E-01 0.212E+00 0.102E-03 0.106E-03 -.482E-02
0.177E+02 -.618E+01 -.737E+03 -.177E+02 0.618E+01 0.737E+03 0.180E-02 0.213E-02 0.308E+00 0.241E-03 0.166E-04 -.468E-02
0.116E+02 0.104E+02 -.772E+03 -.116E+02 -.104E+02 0.772E+03 -.196E-01 -.192E-01 0.298E+00 -.355E-04 -.131E-03 -.471E-02
0.107E+01 -.410E+01 -.765E+03 -.112E+01 0.408E+01 0.765E+03 0.606E-01 0.211E-01 0.430E+00 -.422E-05 -.160E-03 -.463E-02
0.303E+01 0.166E+02 -.775E+03 -.300E+01 -.166E+02 0.775E+03 -.434E-01 -.171E-01 0.402E+00 0.114E-03 0.219E-03 -.501E-02
-.479E+01 -.599E+01 -.777E+03 0.478E+01 0.599E+01 0.777E+03 0.398E-02 -.201E-02 0.452E+00 -.162E-03 0.184E-04 -.473E-02
0.383E+01 0.645E+01 -.776E+03 -.383E+01 -.650E+01 0.776E+03 -.248E-02 0.556E-01 0.431E+00 -.183E-03 0.505E-04 -.479E-02
0.705E+01 -.608E+01 -.770E+03 -.703E+01 0.613E+01 0.769E+03 -.140E-01 -.584E-01 0.436E+00 0.276E-03 0.805E-04 -.489E-02
-.189E+02 -.951E+01 -.753E+03 0.189E+02 0.948E+01 0.753E+03 0.580E-01 0.503E-01 0.312E+00 -.254E-03 -.168E-03 -.465E-02
-.106E+02 0.169E+02 -.744E+03 0.106E+02 -.170E+02 0.744E+03 -.718E-01 0.151E-01 0.342E+00 0.667E-04 0.651E-04 -.497E-02
-.872E+00 -.113E+02 -.722E+03 0.922E+00 0.113E+02 0.722E+03 -.661E-01 0.138E-01 0.172E+00 0.175E-04 0.464E-04 -.476E-02
-.130E+02 0.758E+01 -.769E+03 0.130E+02 -.763E+01 0.769E+03 0.467E-01 0.280E-01 0.440E+00 -.131E-03 -.210E-03 -.482E-02
-.695E+01 -.195E+02 -.758E+03 0.695E+01 0.196E+02 0.758E+03 0.561E-02 0.142E-01 0.452E+00 -.296E-03 0.324E-05 -.469E-02
-.223E+01 -.184E+01 -.779E+03 0.221E+01 0.184E+01 0.779E+03 0.294E-01 -.510E-02 0.434E+00 -.136E-03 -.991E-04 -.485E-02
0.488E+01 -.210E+02 -.764E+03 -.489E+01 0.210E+02 0.764E+03 0.583E-02 0.362E-01 0.300E+00 0.182E-03 0.684E-04 -.481E-02
-.471E+01 0.826E+01 -.778E+03 0.471E+01 -.823E+01 0.778E+03 0.154E-01 -.463E-01 0.407E+00 0.205E-03 0.899E-04 -.508E-02
0.172E+02 0.609E+02 -.240E+04 -.174E+02 -.617E+02 0.240E+04 0.113E+00 0.767E+00 0.203E+01 0.488E-04 0.222E-03 -.141E-02
0.297E+02 0.654E+02 -.260E+04 -.297E+02 -.657E+02 0.260E+04 -.234E-01 0.229E+00 0.998E+00 -.149E-03 0.130E-03 -.131E-02
0.772E+02 0.575E+02 -.250E+04 -.778E+02 -.585E+02 0.250E+04 0.597E+00 0.961E+00 0.247E+01 0.894E-04 0.149E-04 -.140E-02
-.144E+02 0.761E+02 -.259E+04 0.144E+02 -.762E+02 0.259E+04 -.576E-01 0.366E-01 0.856E+00 0.114E-03 0.202E-03 -.133E-02
0.283E+02 -.890E+02 -.245E+04 -.279E+02 0.900E+02 0.245E+04 -.457E+00 -.977E+00 0.204E+01 0.231E-03 0.469E-04 -.146E-02
0.105E+02 -.218E+02 -.262E+04 -.106E+02 0.219E+02 0.262E+04 0.875E-01 -.105E+00 0.879E+00 0.311E-03 -.624E-04 -.141E-02
0.508E+02 -.308E+02 -.257E+04 -.512E+02 0.311E+02 0.257E+04 0.410E+00 -.253E+00 0.116E+01 0.110E-03 -.100E-03 -.137E-02
0.738E+01 0.103E+02 -.264E+04 -.740E+01 -.102E+02 0.264E+04 0.199E-01 -.572E-01 0.995E+00 -.694E-04 -.585E-04 -.127E-02
0.142E+02 0.191E+02 -.264E+04 -.143E+02 -.193E+02 0.263E+04 0.451E-01 0.153E+00 0.101E+01 -.765E-04 -.130E-03 -.136E-02
-.404E+01 0.132E+02 -.262E+04 0.390E+01 -.132E+02 0.262E+04 0.169E+00 0.518E-02 0.100E+01 -.916E-04 -.774E-04 -.134E-02
-.301E+02 0.231E+02 -.263E+04 0.301E+02 -.231E+02 0.262E+04 0.355E-01 0.203E-01 0.966E+00 0.109E-03 -.152E-04 -.145E-02
-.875E+02 0.251E+02 -.253E+04 0.879E+02 -.253E+02 0.252E+04 -.293E+00 0.177E+00 0.740E+00 -.466E-04 0.980E-04 -.132E-02
-.141E+02 -.259E+02 -.263E+04 0.141E+02 0.259E+02 0.263E+04 -.200E-01 0.274E-01 0.936E+00 -.320E-03 -.881E-04 -.128E-02
-.451E+02 -.911E+02 -.248E+04 0.456E+02 0.914E+02 0.248E+04 -.447E+00 -.327E+00 -.730E-01 -.129E-03 0.486E-04 -.136E-02
-.389E+01 -.551E+02 -.262E+04 0.397E+01 0.553E+02 0.262E+04 -.877E-01 -.750E-01 0.889E+00 0.757E-04 -.122E-03 -.139E-02
-.419E+02 -.336E+02 -.261E+04 0.418E+02 0.335E+02 0.261E+04 0.892E-01 0.761E-01 0.897E+00 -.221E-03 -.114E-03 -.120E-02
-.374E+02 0.563E+02 -.261E+03 0.392E+02 -.591E+02 0.260E+03 -.146E+01 0.290E+01 0.108E+00 -.368E-05 0.102E-04 0.143E-03
-.543E+02 -.741E+02 -.278E+03 0.582E+02 0.794E+02 0.274E+03 -.382E+01 -.544E+01 0.273E+01 -.688E-05 -.784E-05 0.125E-03
-.335E+02 0.334E+02 -.317E+03 0.404E+02 -.369E+02 0.320E+03 -.697E+01 0.356E+01 -.247E+01 0.307E-04 -.593E-05 0.149E-03
0.170E+02 -.941E+02 -.329E+03 -.170E+02 0.102E+03 0.331E+03 -.100E+00 -.803E+01 -.212E+01 0.194E-04 0.376E-05 0.139E-03
-.136E+02 -.644E+02 -.167E+04 -.139E+02 0.563E+02 0.167E+04 0.271E+02 0.805E+01 0.253E+01 0.263E-04 0.178E-04 0.837E-03
0.173E+03 -.218E+01 -.184E+04 -.207E+03 -.200E+02 0.182E+04 0.343E+02 0.220E+02 0.174E+02 0.127E-03 -.192E-04 0.875E-03
-.209E+03 0.269E+03 -.167E+04 0.231E+03 -.306E+03 0.167E+04 -.229E+02 0.368E+02 -.526E+00 -.548E-04 0.468E-04 0.845E-03
0.255E+03 0.477E+01 -.167E+04 -.304E+03 -.853E+01 0.168E+04 0.484E+02 0.353E+01 -.145E+02 0.279E-04 -.495E-04 0.848E-03
-.163E+03 -.187E+03 -.171E+04 0.167E+03 0.198E+03 0.172E+04 -.290E+01 -.110E+02 -.810E+01 -.447E-04 -.542E-04 0.799E-03
-----------------------------------------------------------------------------------------------
-.718E+02 -.529E+02 0.431E+01 0.568E-13 -.114E-12 -.196E-10 0.718E+02 0.529E+02 -.413E+01 0.111E-03 -.685E-04 -.184E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00299 6.36640 0.02742 0.001335 0.001148 -0.013692
9.61866 8.76619 0.02142 0.004461 0.000293 -0.008485
8.23403 6.36694 0.03033 0.001870 0.000762 -0.017821
6.84666 8.76658 0.02891 -0.000076 0.001037 -0.009495
12.39027 3.96484 0.03065 -0.004880 0.003750 -0.017338
11.00565 1.56398 0.03345 -0.001048 0.000776 -0.001436
9.61885 3.96604 0.02858 0.001588 -0.001935 -0.006139
2.68973 1.56617 0.02717 0.004420 0.001212 -0.003994
15.16240 8.76649 0.03452 -0.003496 0.003695 -0.016288
13.77443 6.36650 0.02787 -0.002933 0.003019 -0.025884
12.38925 8.76632 0.02776 -0.000857 0.000457 -0.015680
5.46179 6.36620 0.02978 0.000147 0.001784 -0.030614
8.23262 1.56427 0.03055 0.000582 -0.000510 -0.005129
6.84790 3.96485 0.03135 0.004449 -0.003440 -0.021193
5.46007 1.56409 0.02997 0.004069 0.000207 -0.011242
4.07478 3.96443 0.02887 -0.000320 -0.001456 -0.026494
12.38928 7.16299 2.32087 -0.002910 0.000216 -0.003434
11.00289 4.76176 2.32351 0.012660 -0.002039 -0.012206
9.61923 7.16405 2.32326 0.010746 -0.000515 -0.004193
13.77682 4.76204 2.32085 -0.001452 -0.001258 -0.013699
11.00463 9.56349 2.32234 0.003343 -0.003499 0.007336
4.07901 2.36433 2.32698 0.003232 -0.004056 -0.002352
8.23482 9.56485 2.31714 0.009556 0.006291 -0.008935
12.39544 2.36390 2.32808 -0.003371 -0.002607 0.001530
8.23301 4.76201 2.32541 0.003484 -0.007994 -0.025098
6.84722 7.16160 2.32350 -0.004089 0.000730 -0.020418
5.46131 4.76135 2.31990 -0.005711 -0.002378 -0.028961
15.16192 7.16103 2.32148 -0.000139 -0.002066 -0.006391
9.61925 2.36264 2.32571 0.000580 -0.010085 -0.001774
13.77519 9.56508 2.32624 0.000965 -0.004515 0.003549
6.84648 2.36276 2.32661 0.004538 -0.004631 -0.003085
16.54875 9.55993 2.33060 -0.004142 0.004216 0.008493
5.46452 3.15659 4.58180 -0.025456 -0.015853 -0.050352
4.07220 5.55783 4.56458 -0.007376 -0.001247 -0.038146
2.68951 3.15613 4.58570 -0.011271 -0.003060 -0.015837
12.38332 5.55461 4.57296 0.010546 0.002126 0.009337
6.85031 0.76061 4.58623 -0.015895 -0.016626 0.000374
11.00454 7.95798 4.57920 0.001196 -0.000551 0.012357
4.07572 0.75597 4.57906 -0.000760 0.005051 0.012937
13.77603 7.96520 4.57391 0.001541 -0.000603 0.011268
9.61958 5.55104 4.58329 0.027219 0.019170 -0.058796
8.24143 3.15156 4.58328 0.007928 -0.012017 -0.060223
6.85318 5.55580 4.57014 -0.015977 0.020205 -0.079616
11.00386 3.15444 4.58298 0.038209 -0.028778 -0.017809
8.23303 7.96497 4.57189 0.002476 0.058896 -0.050649
1.30214 0.75843 4.57975 0.007518 0.000438 0.026048
5.46181 7.96023 4.58340 -0.001302 0.010585 -0.014436
9.61795 0.75995 4.58747 0.014691 -0.018623 0.009928
6.85101 3.93468 6.83978 -0.015977 0.021525 -0.118886
5.45880 1.53969 6.88182 -0.005302 0.006668 0.013805
4.05594 3.94552 6.85185 -0.019191 0.010857 -0.033118
8.23589 1.54716 6.90229 -0.004183 -0.003319 -0.079419
5.46752 6.36470 6.83120 -0.014267 0.021732 -0.059889
15.15624 8.75936 6.88565 0.008434 -0.017017 0.005259
13.75335 6.36483 6.84399 0.007895 -0.002613 -0.015409
12.38638 8.75673 6.87988 0.000242 -0.012911 0.013576
2.68472 1.54317 6.87984 -0.005710 0.011782 0.009385
12.37850 3.95079 6.88162 0.034321 0.004893 -0.001025
11.00306 1.54965 6.88353 0.008546 -0.007973 0.022675
9.63087 3.94284 6.88931 0.022729 0.023498 -0.174334
9.62020 8.75356 6.88018 0.010797 0.035511 0.003947
8.25402 6.37786 6.84925 0.003166 0.017399 -0.067097
6.85209 8.75947 6.88289 -0.008791 0.017580 0.000008
10.99996 6.34905 6.88381 0.030776 0.031592 0.002797
8.21303 3.80792 9.61744 0.325800 0.182080 -0.539837
8.21039 5.50743 8.91226 0.169319 -0.175032 -0.378374
5.55279 4.76128 9.47889 -0.065506 0.089967 0.088664
4.74943 6.09822 9.43243 -0.082989 0.120452 0.149745
7.66559 4.75919 9.29832 -0.421316 -0.011709 -0.176430
4.71008 5.15933 9.17743 -0.072196 -0.159149 0.179196
8.51172 3.36677 10.86062 -0.543003 0.373717 0.480907
6.37325 4.54084 11.58450 -0.185236 -0.230813 0.118442
7.76970 4.67285 11.22223 0.751753 -0.344437 1.199590
-----------------------------------------------------------------------------------
total drift: -0.000347 -0.000036 -0.006509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8728068229 eV
energy without entropy= -453.8715146603 energy(sigma->0) = -453.87237610
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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
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1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.839
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.835
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.366 0.276 7.194 7.836
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.366 0.274 7.199 7.839
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.369 0.216 7.222 7.806
50 0.375 0.214 7.206 7.794
51 0.363 0.212 7.212 7.786
52 0.375 0.213 7.205 7.793
53 0.367 0.217 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.213 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.220 7.829
63 0.375 0.215 7.203 7.794
64 0.376 0.217 7.202 7.794
65 1.013 0.797 0.362 2.172
66 1.130 0.644 0.334 2.108
67 1.165 0.642 0.352 2.158
68 1.177 0.634 0.354 2.165
69 0.152 0.634 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.153 0.625 0.000 0.778
72 0.154 0.625 0.000 0.780
73 0.526 0.680 0.101 1.307
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tot 29.31 21.55 462.38 513.25
magnetization (x)
# of ion s p d tot
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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
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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): 6266.939
User time (sec): 4879.456
System time (sec): 1387.484
Elapsed time (sec): 6279.966
Maximum memory used (kb): 219336.
Average memory used (kb): N/A
Minor page faults: 252620
Major page faults: 0
Voluntary context switches: 2844