./iterations/neb0_image03_iter41_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 22:57:53
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 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 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 7 2.77 16 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 25 2.77 29 2.77 19 2.77 17 2.77 24 2.77 44 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 18 2.77 26 2.77 25 2.77
41 2.78 3 2.80 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 35 2.77 39 2.77 31 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 22 2.77 32 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 2.76 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 29 2.77 31 2.77 26 2.77 27 2.77 42 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77
23 2.78 3 2.80 12 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 9 2.79 12 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 2.77
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 0.495 0.246 0.080- 33 2.76 42 2.77 22 2.77 30 2.77 37 2.77 27 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 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 27 2.77 43 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 36 2.78 47 2.78 33 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 44 2.77 39 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
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 33 2.77 48 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 36 2.77 39 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- 45 2.76 21 2.76 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 2.79 64 2.80 60 2.81
42 0.579 0.328 0.158- 29 2.76 48 2.76 49 2.76 44 2.76 37 2.77 31 2.77 41 2.77 25 2.77
43 2.78 33 2.78 60 2.80 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 45 2.78 42 2.78
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 24 2.76 48 2.77 46 2.77 41 2.77 36 2.77 35 2.77
18 2.77 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.76 46 2.77 47 2.77 38 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 24 2.77 45 2.77 44 2.77 35 2.77 47 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 48 2.77 40 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 32 2.77 40 2.77 37 2.77 30 2.77 46 2.77 47 2.77
29 2.77 59 2.80 54 2.80 52 2.81
49 0.413 0.410 0.235- 33 2.76 42 2.76 52 2.76 50 2.77 60 2.78 43 2.79 51 2.79 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 2.79 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 2.72 47 2.76 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.80
55 2.80 51 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 2.81
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 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 54 2.77 52 2.77 58 2.77 57 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.80 42 2.80
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 2.23 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 59 2.77 53 2.77 61 2.77 54 2.78 46 2.80 47 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 0.399 0.331- 69 1.13 71 1.36 66 1.83 73 1.88
66 0.455 0.573 0.306- 69 1.01 65 1.83 62 2.23
67 0.252 0.496 0.326- 70 0.98 68 1.56
68 0.110 0.635 0.325- 70 0.97 67 1.56 53 2.72
69 0.444 0.496 0.320- 66 1.01 65 1.13
70 0.156 0.538 0.316- 68 0.97 67 0.98
71 0.592 0.349 0.374- 65 1.36
72 0.339 0.472 0.399-
73 0.458 0.487 0.387- 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)
0.660885870 0.663053010 0.000936740
0.411063710 0.912997760 0.000728680
0.411112970 0.663117860 0.001034540
0.161007020 0.913032420 0.000996910
0.911059110 0.412944820 0.001047620
0.911220150 0.162876440 0.001164900
0.661044230 0.413056720 0.000987430
0.161046980 0.163114460 0.000933360
0.911059970 0.913029910 0.001188780
0.910843290 0.663075970 0.000942730
0.660944570 0.913010580 0.000947480
0.161099890 0.663042370 0.001007340
0.661079430 0.162914050 0.001056910
0.411192330 0.412923640 0.001069630
0.411020770 0.162888960 0.001025640
0.161071820 0.412884170 0.000977830
0.744441030 0.746017630 0.079879610
0.744455660 0.495913390 0.079973130
0.494569300 0.746117120 0.079959920
0.994608110 0.495951530 0.079861520
0.494570480 0.996021100 0.079940740
0.244805590 0.246213280 0.080091820
0.244668180 0.996171900 0.079752510
0.994900930 0.246164840 0.080130230
0.494647670 0.495907240 0.080027270
0.244639810 0.745872200 0.079955720
0.244641160 0.495867540 0.079813440
0.994618700 0.745823130 0.079892260
0.744585670 0.246036130 0.080059580
0.744363180 0.996192190 0.080075330
0.494529760 0.246048090 0.080085390
0.994774500 0.995674120 0.080231760
0.328476200 0.328684470 0.157647810
0.077842340 0.578826140 0.157057390
0.078161420 0.328670400 0.157805820
0.827667210 0.578503910 0.157399500
0.578232000 0.079175270 0.157863540
0.578155090 0.828813120 0.157625180
0.328230020 0.078738260 0.157623800
0.827744470 0.829578710 0.157437710
0.578626220 0.578155080 0.157708370
0.579296020 0.328173570 0.157721780
0.328757790 0.578673680 0.157214670
0.828340510 0.328444570 0.157734460
0.327732020 0.829704270 0.157315330
0.077967150 0.078973490 0.157660100
0.078067620 0.829097580 0.157746610
0.827979420 0.079094630 0.157914030
0.412896800 0.409843540 0.235276130
0.412155300 0.160355200 0.236917020
0.160297400 0.410882960 0.235786110
0.662281500 0.161082510 0.237511690
0.161641080 0.662901890 0.235077680
0.910922020 0.912239290 0.237040480
0.909045390 0.662887870 0.235564340
0.661188000 0.911991560 0.236842910
0.161744970 0.160747570 0.236834960
0.910794860 0.411481680 0.236892360
0.911746220 0.161370770 0.236981510
0.663434770 0.410680310 0.236969380
0.411830610 0.911799790 0.236842760
0.412301470 0.664426420 0.235627300
0.161812450 0.912355400 0.236941370
0.661545790 0.661310270 0.236973040
0.541710320 0.398819010 0.331271330
0.454582940 0.573494750 0.306220240
0.252483220 0.496290510 0.326400570
0.110473650 0.635486860 0.324829720
0.443677820 0.495668010 0.319853260
0.156089460 0.537649240 0.316114920
0.592443700 0.349192840 0.373838090
0.339498230 0.471568440 0.398952930
0.457718880 0.486531020 0.386968430
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)
0.66088587 0.66305301 0.00093674
0.41106371 0.91299776 0.00072868
0.41111297 0.66311786 0.00103454
0.16100702 0.91303242 0.00099691
0.91105911 0.41294482 0.00104762
0.91122015 0.16287644 0.00116490
0.66104423 0.41305672 0.00098743
0.16104698 0.16311446 0.00093336
0.91105997 0.91302991 0.00118878
0.91084329 0.66307597 0.00094273
0.66094457 0.91301058 0.00094748
0.16109989 0.66304237 0.00100734
0.66107943 0.16291405 0.00105691
0.41119233 0.41292364 0.00106963
0.41102077 0.16288896 0.00102564
0.16107182 0.41288417 0.00097783
0.74444103 0.74601763 0.07987961
0.74445566 0.49591339 0.07997313
0.49456930 0.74611712 0.07995992
0.99460811 0.49595153 0.07986152
0.49457048 0.99602110 0.07994074
0.24480559 0.24621328 0.08009182
0.24466818 0.99617190 0.07975251
0.99490093 0.24616484 0.08013023
0.49464767 0.49590724 0.08002727
0.24463981 0.74587220 0.07995572
0.24464116 0.49586754 0.07981344
0.99461870 0.74582313 0.07989226
0.74458567 0.24603613 0.08005958
0.74436318 0.99619219 0.08007533
0.49452976 0.24604809 0.08008539
0.99477450 0.99567412 0.08023176
0.32847620 0.32868447 0.15764781
0.07784234 0.57882614 0.15705739
0.07816142 0.32867040 0.15780582
0.82766721 0.57850391 0.15739950
0.57823200 0.07917527 0.15786354
0.57815509 0.82881312 0.15762518
0.32823002 0.07873826 0.15762380
0.82774447 0.82957871 0.15743771
0.57862622 0.57815508 0.15770837
0.57929602 0.32817357 0.15772178
0.32875779 0.57867368 0.15721467
0.82834051 0.32844457 0.15773446
0.32773202 0.82970427 0.15731533
0.07796715 0.07897349 0.15766010
0.07806762 0.82909758 0.15774661
0.82797942 0.07909463 0.15791403
0.41289680 0.40984354 0.23527613
0.41215530 0.16035520 0.23691702
0.16029740 0.41088296 0.23578611
0.66228150 0.16108251 0.23751169
0.16164108 0.66290189 0.23507768
0.91092202 0.91223929 0.23704048
0.90904539 0.66288787 0.23556434
0.66118800 0.91199156 0.23684291
0.16174497 0.16074757 0.23683496
0.91079486 0.41148168 0.23689236
0.91174622 0.16137077 0.23698151
0.66343477 0.41068031 0.23696938
0.41183061 0.91179979 0.23684276
0.41230147 0.66442642 0.23562730
0.16181245 0.91235540 0.23694137
0.66154579 0.66131027 0.23697304
0.54171032 0.39881901 0.33127133
0.45458294 0.57349475 0.30622024
0.25248322 0.49629051 0.32640057
0.11047365 0.63548686 0.32482972
0.44367782 0.49566801 0.31985326
0.15608946 0.53764924 0.31611492
0.59244370 0.34919284 0.37383809
0.33949823 0.47156844 0.39895293
0.45771888 0.48653102 0.38696843
position of ions in cartesian coordinates (Angst):
11.00277566 6.36632764 0.02721456
9.61857861 8.76618126 0.02116991
8.23392821 6.36695030 0.03005588
6.84641746 8.76651405 0.02896264
12.38995907 3.96490474 0.03043589
11.00550313 1.56386407 0.03384315
9.61868963 3.96597915 0.02868722
2.68972835 1.56614943 0.02711636
15.16216491 8.76648995 0.03453693
13.77415562 6.36654809 0.02738858
12.38905356 8.76630435 0.02752658
5.46163995 6.36622548 0.02926566
8.23242670 1.56422519 0.03070578
6.84786911 3.96470138 0.03107533
5.45991248 1.56398429 0.02979732
4.07458945 3.96432240 0.02840832
12.38905344 7.16291546 2.32069533
11.00277548 4.76153049 2.32341231
9.61930230 7.16387072 2.32302852
13.77640188 4.76189669 2.32016977
11.00464541 9.56333289 2.32247130
4.07900569 2.36402578 2.32686054
8.23483978 9.56478080 2.31700276
12.39496851 2.36356068 2.32797644
8.23314542 4.76147144 2.32498520
6.84700157 7.16151911 2.32290650
5.46112839 4.76109025 2.31877293
15.16166982 7.16104796 2.32106284
9.61903499 2.36232487 2.32592389
13.77502030 9.56497561 2.32638146
6.84675664 2.36243970 2.32667373
16.54843344 9.56000135 2.33092613
5.46382816 3.15587592 4.58004910
4.07172349 5.55762028 4.56289597
2.68853546 3.15574082 4.58463967
12.38316990 5.55452637 4.57283509
6.84970392 0.76020424 4.58631658
11.00443060 7.95787937 4.57939164
4.07553466 0.75600827 4.57935155
13.77584688 7.96523021 4.57394519
9.62014385 5.55117707 4.58180851
8.24181004 3.15097049 4.58219811
6.85275261 5.55615643 4.56746534
11.00444345 3.15357251 4.58256649
8.23295534 7.96643578 4.57038975
1.30219946 0.75826684 4.58040615
5.46158817 7.96061063 4.58291948
9.61818134 0.75942997 4.58778343
6.84969202 3.93512768 6.83533902
5.45844513 1.53965630 6.88301083
4.05490993 3.94510771 6.85015517
8.23560088 1.54663959 6.90028743
5.46686132 6.36487665 6.82957357
15.15625271 8.75889878 6.88659764
13.75317977 6.36474204 6.84371222
12.38610356 8.75652020 6.88085776
2.68434616 1.54342365 6.88062679
12.37891851 3.95085634 6.88229440
11.00298901 1.54940733 6.88488442
9.63201980 3.94316196 6.88453202
9.62044027 8.75467891 6.88085340
8.25435893 6.37951448 6.84554136
6.85159415 8.76001362 6.88371826
11.00043133 6.34959466 6.88463835
8.21672059 3.82927526 9.62423110
8.21905422 5.50643074 8.89643652
5.55041723 4.76515142 9.48272378
4.74759936 6.10165024 9.43708680
7.66672167 4.75917446 9.29250863
4.71097936 5.16225877 9.18390084
8.50409630 3.35278778 10.86089814
6.37809833 4.52778156 11.59054482
7.77174305 4.67144532 11.24236619
--------------------------------------------------------------------------------------------------------
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 4621 (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) : 0.4231230E+04 (-0.2538789E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14437.389396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846768
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404891.83913419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26541081
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00364870
eigenvalues EBANDS = 2475.77742687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.23021436 eV
energy without entropy = 4231.22656566 energy(sigma->0) = 4231.22899813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4333367E+04 (-0.3932175E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14437.389396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846768
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404891.83913419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26541081
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00037539
eigenvalues EBANDS = -1857.58675148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.13723730 eV
energy without entropy = -102.13761269 energy(sigma->0) = -102.13736243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3231317E+03 (-0.3025419E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14437.389396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846768
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404891.83913419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26541081
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00844596
eigenvalues EBANDS = -2180.72650858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.26892383 eV
energy without entropy = -425.27736979 energy(sigma->0) = -425.27173915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8615727E+01 (-0.8501769E+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 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14437.389396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846768
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404891.83913419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26541081
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00914226
eigenvalues EBANDS = -2189.34293139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.88465035 eV
energy without entropy = -433.89379261 energy(sigma->0) = -433.88769777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2928032E+00 (-0.2918867E+00)
number of electron 674.0000009 magnetization 69.7965910
augmentation part 188.6497416 magnetization 54.4947561
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14437.389396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99277E+01 rms(broyden)= 0.99273E+01
rms(prec ) = 0.99963E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846768
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404891.83913419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26541081
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00895085
eigenvalues EBANDS = -2189.63554320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.17745356 eV
energy without entropy = -434.18640441 energy(sigma->0) = -434.18043717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.5507570E+02 (-0.1127783E+02)
number of electron 674.0000009 magnetization 66.5990851
augmentation part 198.5620098 magnetization 48.0964675
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.206195 electrons x Angstroem
Tr[quadrupol] -14427.464627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 1.734879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68446E+01 rms(broyden)= 0.68444E+01
rms(prec ) = 0.70738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38592800
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404147.78999087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.61682707
PAW double counting = 52052.63488844 -50343.93720835
entropy T*S EENTRO = -0.00076659
eigenvalues EBANDS = -2797.52390547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.10175697 eV
energy without entropy = -379.10099038 energy(sigma->0) = -379.10150144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.1603083E+03 (-0.1913561E+02)
number of electron 674.0000009 magnetization 63.9343739
augmentation part 192.8513551 magnetization 50.6514378
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.709497 electrons x Angstroem
Tr[quadrupol] -14448.131915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.214776 eV
added-field ion interaction -47.049526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96735E+01 rms(broyden)= 0.96732E+01
rms(prec ) = 0.11446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
1.3750 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.38799025
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404934.03346551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67101907
PAW double counting = 57003.37577725 -55338.89647128
entropy T*S EENTRO = 0.00523410
eigenvalues EBANDS = -2065.43258750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.41003283 eV
energy without entropy = -539.41526693 energy(sigma->0) = -539.41177753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.6129082E+02 (-0.9290238E+01)
number of electron 674.0000009 magnetization 62.4289023
augmentation part 198.5553819 magnetization 49.1639469
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.766865 electrons x Angstroem
Tr[quadrupol] -14444.276623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223967 eV
added-field ion interaction 81.066991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76672E+01 rms(broyden)= 0.76665E+01
rms(prec ) = 0.96922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7716
1.6349 0.4638 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.49531615
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404466.33112739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.35164327
PAW double counting = 59966.51699471 -58335.54084587
entropy T*S EENTRO = -0.01289286
eigenvalues EBANDS = -2570.11077453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.11921573 eV
energy without entropy = -478.10632287 energy(sigma->0) = -478.11491811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.5359587E+02 (-0.4405597E+01)
number of electron 674.0000009 magnetization 60.2064483
augmentation part 201.1100217 magnetization 50.4033267
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.777993 electrons x Angstroem
Tr[quadrupol] -14431.865936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092484 eV
added-field ion interaction -46.788930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58903E+01 rms(broyden)= 0.58896E+01
rms(prec ) = 0.81836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
1.9907 0.7277 0.3092 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.77087778
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404230.15696110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07759726
PAW double counting = 61055.35595542 -59436.35977401
entropy T*S EENTRO = 0.00916139
eigenvalues EBANDS = -2614.73267267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.52334513 eV
energy without entropy = -424.53250652 energy(sigma->0) = -424.52639893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) : 0.2044067E+02 (-0.4698785E+01)
number of electron 674.0000009 magnetization 57.9736265
augmentation part 200.7944581 magnetization 40.8949730
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.229211 electrons x Angstroem
Tr[quadrupol] -14445.281692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044204 eV
added-field ion interaction 36.014934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48673E+01 rms(broyden)= 0.48670E+01
rms(prec ) = 0.59755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.2337 0.8119 0.3543 0.2643 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.62302295
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404487.48905384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.54291775
PAW double counting = 61900.25657959 -60287.20017782
entropy T*S EENTRO = 0.00552438
eigenvalues EBANDS = -2413.33395674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.08267294 eV
energy without entropy = -404.08819732 energy(sigma->0) = -404.08451440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9613
total energy-change (2. order) : 0.2489039E+02 (-0.8315762E+00)
number of electron 674.0000009 magnetization 57.0273395
augmentation part 200.7927926 magnetization 42.1259623
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.189337 electrons x Angstroem
Tr[quadrupol] -14444.393743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction 1.028124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31403E+01 rms(broyden)= 0.31402E+01
rms(prec ) = 0.36202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.9222 0.8229 0.8229 0.2807 0.2807 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67936822
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404552.46104427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35448639
PAW double counting = 62482.77947667 -60873.05494290
entropy T*S EENTRO = 0.01197632
eigenvalues EBANDS = -2287.01407014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.19227892 eV
energy without entropy = -379.20425524 energy(sigma->0) = -379.19627103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.4555971E+01 (-0.6002319E+00)
number of electron 674.0000009 magnetization 55.9352388
augmentation part 200.9871370 magnetization 40.0992320
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.241773 electrons x Angstroem
Tr[quadrupol] -14441.467925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001710 eV
added-field ion interaction 1.312861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23768E+01 rms(broyden)= 0.23767E+01
rms(prec ) = 0.29460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.8466 0.9001 0.9001 0.4023 0.2678 0.2678 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96344295
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404493.33215651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91896639
PAW double counting = 61808.21779741 -60188.86346680
entropy T*S EENTRO = -0.00153074
eigenvalues EBANDS = -2353.05183116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63630767 eV
energy without entropy = -374.63477693 energy(sigma->0) = -374.63579742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.6676230E+00 (-0.3013299E+00)
number of electron 674.0000009 magnetization 54.6536432
augmentation part 200.8046782 magnetization 38.6623423
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.037872 electrons x Angstroem
Tr[quadrupol] -14440.599193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.544636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14751E+01 rms(broyden)= 0.14750E+01
rms(prec ) = 0.16017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.9468 0.9141 0.9141 0.6155 0.2738 0.2738 0.1146 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19688660
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404478.69807841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.65639055
PAW double counting = 61740.83661420 -60119.45819474
entropy T*S EENTRO = -0.00220189
eigenvalues EBANDS = -2366.01257173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96868464 eV
energy without entropy = -373.96648275 energy(sigma->0) = -373.96795068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.2170481E+01 (-0.1353162E+00)
number of electron 674.0000009 magnetization 53.2668649
augmentation part 200.8076991 magnetization 37.0833942
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.238837 electrons x Angstroem
Tr[quadrupol] -14440.314188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction -3.434728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12364E+01 rms(broyden)= 0.12363E+01
rms(prec ) = 0.13767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
1.9809 0.9245 0.9245 0.5759 0.1146 0.2995 0.2995 0.2375 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21589543
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404480.74601352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32022800
PAW double counting = 61913.88637480 -60293.95447279
entropy T*S EENTRO = -0.01389396
eigenvalues EBANDS = -2358.35975468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13916593 eV
energy without entropy = -376.12527197 energy(sigma->0) = -376.13453461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.4611394E+01 (-0.1059229E+00)
number of electron 674.0000009 magnetization 50.8071751
augmentation part 200.7711210 magnetization 34.5177902
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.285881 electrons x Angstroem
Tr[quadrupol] -14440.635562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002391 eV
added-field ion interaction -4.111260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11507E+01 rms(broyden)= 0.11507E+01
rms(prec ) = 0.13325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.0265 1.0660 1.0660 0.6308 0.6308 0.5513 0.2746 0.2746 0.1146 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53864128
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404493.46989047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23440097
PAW double counting = 61974.27613737 -60354.70629025
entropy T*S EENTRO = -0.00026312
eigenvalues EBANDS = -2346.13576690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.75056033 eV
energy without entropy = -380.75029722 energy(sigma->0) = -380.75047263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.5898235E+01 (-0.2644339E+00)
number of electron 674.0000009 magnetization 47.6474435
augmentation part 200.5177209 magnetization 32.1800837
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.135495 electrons x Angstroem
Tr[quadrupol] -14441.542179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction -1.948558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E+01 rms(broyden)= 0.10901E+01
rms(prec ) = 0.11514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.1894 1.3776 1.3776 0.9886 0.5590 0.5590 0.1146 0.2773 0.2773 0.2401
0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70319751
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404524.51940064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.64700063
PAW double counting = 61980.89544805 -60360.90282693
entropy T*S EENTRO = 0.00163879
eigenvalues EBANDS = -2319.98632314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.64879492 eV
energy without entropy = -386.65043372 energy(sigma->0) = -386.64934119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.5115609E+01 (-0.1816894E+00)
number of electron 674.0000009 magnetization 46.1022623
augmentation part 200.3267553 magnetization 31.3230093
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.018602 electrons x Angstroem
Tr[quadrupol] -14442.277754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.378526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91352E+00 rms(broyden)= 0.91349E+00
rms(prec ) = 0.96968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
2.2322 1.4123 1.4123 1.0388 0.5108 0.5108 0.5111 0.1146 0.2744 0.2744
0.2030 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27375639
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404552.83652938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.45697538
PAW double counting = 61980.10754718 -60359.69193231
entropy T*S EENTRO = -0.00402481
eigenvalues EBANDS = -2295.58266701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.76440377 eV
energy without entropy = -391.76037896 energy(sigma->0) = -391.76306217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1239689E+01 (-0.3869577E-01)
number of electron 674.0000009 magnetization 43.8847170
augmentation part 200.2703794 magnetization 29.3992837
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.058786 electrons x Angstroem
Tr[quadrupol] -14442.125232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -1.371594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78400E+00 rms(broyden)= 0.78399E+00
rms(prec ) = 0.82015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.1790 1.4411 1.2352 1.2352 0.6412 0.6412 0.5686 0.1146 0.2749 0.2749
0.3116 0.2309 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28059767
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404553.16187101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.90515342
PAW double counting = 61923.13713113 -60301.95526425
entropy T*S EENTRO = -0.00035659
eigenvalues EBANDS = -2295.72195391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.00409274 eV
energy without entropy = -393.00373615 energy(sigma->0) = -393.00397388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2815726E+01 (-0.6434008E-01)
number of electron 674.0000009 magnetization 41.9345296
augmentation part 200.2317834 magnetization 28.1368473
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.100909 electrons x Angstroem
Tr[quadrupol] -14441.924571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -1.752252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68876E+00 rms(broyden)= 0.68875E+00
rms(prec ) = 0.75541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.0940 2.0940 1.0300 1.0300 0.7591 0.7591 0.4740 0.4740 0.1146 0.2773
0.2773 0.2514 0.2031 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89974266
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404550.94851526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21504818
PAW double counting = 61805.79827856 -60183.08798516
entropy T*S EENTRO = -0.00163616
eigenvalues EBANDS = -2300.20722284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.81981923 eV
energy without entropy = -395.81818307 energy(sigma->0) = -395.81927385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.2334878E+01 (-0.4531614E-01)
number of electron 674.0000009 magnetization 41.3853399
augmentation part 200.1936292 magnetization 28.2641259
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.108328 electrons x Angstroem
Tr[quadrupol] -14441.804656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -4.466759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62311E+00 rms(broyden)= 0.62310E+00
rms(prec ) = 0.67919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.1049 2.1049 1.0181 1.0181 0.7963 0.7963 0.4668 0.4668 0.1146 0.2807
0.2807 0.2497 0.2497 0.2039 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18519026
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404551.61556642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.61443946
PAW double counting = 61723.67023420 -60099.84444206
entropy T*S EENTRO = -0.01032790
eigenvalues EBANDS = -2298.66669533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.15469701 eV
energy without entropy = -398.14436910 energy(sigma->0) = -398.15125437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.5913975E+00 (-0.5650082E-02)
number of electron 674.0000009 magnetization 38.8518190
augmentation part 200.1818685 magnetization 25.9807604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.103794 electrons x Angstroem
Tr[quadrupol] -14441.804362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -5.208880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60066E+00 rms(broyden)= 0.60066E+00
rms(prec ) = 0.64393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.2161 2.2161 1.1351 1.1351 0.9786 0.9786 0.5434 0.5434 0.5678 0.1146
0.3450 0.2757 0.2757 0.2455 0.2034 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44309692
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404552.25382392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.12688722
PAW double counting = 61716.58990065 -60092.65382510
entropy T*S EENTRO = -0.01422613
eigenvalues EBANDS = -2297.49657490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74609447 eV
energy without entropy = -398.73186833 energy(sigma->0) = -398.74135242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12206
total energy-change (2. order) :-0.1885846E+01 (-0.4587375E-01)
number of electron 674.0000009 magnetization 33.9509992
augmentation part 200.1551859 magnetization 22.1404549
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.084439 electrons x Angstroem
Tr[quadrupol] -14442.141456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -4.489469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55640E+00 rms(broyden)= 0.55639E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
3.2366 2.1455 1.4171 1.4171 0.9101 0.9101 0.6826 0.5828 0.5828 0.4175
0.1146 0.2761 0.2761 0.2893 0.2454 0.2031 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16261519
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404556.98761039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70356168
PAW double counting = 61711.02825483 -60087.06419681
entropy T*S EENTRO = -0.02267904
eigenvalues EBANDS = -2293.96435645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63194019 eV
energy without entropy = -400.60926116 energy(sigma->0) = -400.62438051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13978
total energy-change (2. order) :-0.3463073E+01 (-0.1411111E+00)
number of electron 674.0000009 magnetization 28.1871210
augmentation part 200.0925435 magnetization 18.1860476
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.081898 electrons x Angstroem
Tr[quadrupol] -14442.492709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -4.110030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52896E+00 rms(broyden)= 0.52895E+00
rms(prec ) = 0.57013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
4.7328 2.1289 1.4949 1.4949 0.8898 0.8898 0.7610 0.6164 0.6164 0.4993
0.1146 0.2758 0.2758 0.3339 0.2757 0.2423 0.2035 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54206643
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404559.00313530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.11502667
PAW double counting = 61664.60885247 -60040.40081047
entropy T*S EENTRO = -0.01507526
eigenvalues EBANDS = -2293.45440843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09501311 eV
energy without entropy = -404.07993784 energy(sigma->0) = -404.08998802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14335
total energy-change (2. order) :-0.3741096E+01 (-0.1602217E+00)
number of electron 674.0000009 magnetization 23.3031743
augmentation part 199.9813004 magnetization 15.4451089
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.103087 electrons x Angstroem
Tr[quadrupol] -14442.650491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -5.173390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57801E+00 rms(broyden)= 0.57800E+00
rms(prec ) = 0.64169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
6.7234 2.1137 1.5773 1.5773 0.9296 0.9296 0.7141 0.6179 0.6179 0.4915
0.4915 0.1146 0.2761 0.2761 0.3196 0.2460 0.2181 0.2037 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47859152
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404551.48853367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14675583
PAW double counting = 61584.47568562 -59959.95291715
entropy T*S EENTRO = -0.02310546
eigenvalues EBANDS = -2300.98505627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.83610878 eV
energy without entropy = -407.81300332 energy(sigma->0) = -407.82840696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13684
total energy-change (2. order) :-0.1931922E+01 (-0.8576488E-01)
number of electron 674.0000009 magnetization 21.1396151
augmentation part 199.9495090 magnetization 15.4540239
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.108885 electrons x Angstroem
Tr[quadrupol] -14442.722525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -4.489718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57510E+00 rms(broyden)= 0.57509E+00
rms(prec ) = 0.62355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
7.3264 2.1009 1.6060 1.6060 0.9600 0.9600 0.6233 0.6233 0.6522 0.5003
0.5003 0.3287 0.2763 0.2763 0.1146 0.2482 0.2253 0.2038 0.2074 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16222722
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404538.57861991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41614489
PAW double counting = 61532.12037774 -59907.71743719
entropy T*S EENTRO = -0.02869083
eigenvalues EBANDS = -2314.65450396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76803126 eV
energy without entropy = -409.73934043 energy(sigma->0) = -409.75846765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.9374213E+00 (-0.1379824E-01)
number of electron 674.0000009 magnetization 22.2531394
augmentation part 199.9449098 magnetization 17.7005154
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116047 electrons x Angstroem
Tr[quadrupol] -14442.733199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -4.438827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56514E+00 rms(broyden)= 0.56514E+00
rms(prec ) = 0.60517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
7.2061 2.1132 1.5600 1.5600 0.9246 0.9246 0.4376 0.7091 0.6080 0.6080
0.5679 0.5679 0.1146 0.3304 0.2760 0.2760 0.2557 0.2401 0.2034 0.2099
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21307124
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404530.84622771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43682769
PAW double counting = 61520.90471325 -59896.79299683
entropy T*S EENTRO = -0.02523992
eigenvalues EBANDS = -2322.10807107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70545255 eV
energy without entropy = -410.68021263 energy(sigma->0) = -410.69703924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.1891239E+00 (-0.3426602E-02)
number of electron 674.0000009 magnetization 25.0448087
augmentation part 199.9524396 magnetization 19.7624182
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102001 electrons x Angstroem
Tr[quadrupol] -14442.816783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -3.597212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53059E+00 rms(broyden)= 0.53059E+00
rms(prec ) = 0.56166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
7.0496 2.0976 1.6151 1.5106 1.5106 0.9075 0.9075 0.7361 0.6057 0.6057
0.6425 0.6425 0.1146 0.3687 0.2759 0.2759 0.3124 0.2526 0.2424 0.2034
0.2099 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05477589
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404535.97715958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29132417
PAW double counting = 61521.36512511 -59897.00276511
entropy T*S EENTRO = -0.03006284
eigenvalues EBANDS = -2318.10828487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89457642 eV
energy without entropy = -410.86451359 energy(sigma->0) = -410.88455548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) : 0.3097785E+00 (-0.1029794E-01)
number of electron 674.0000009 magnetization 27.0689343
augmentation part 199.9511539 magnetization 20.0881550
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.081461 electrons x Angstroem
Tr[quadrupol] -14442.960141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -2.629786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49358E+00 rms(broyden)= 0.49357E+00
rms(prec ) = 0.51693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
6.9136 2.6873 2.0892 1.4897 1.4897 0.9219 0.9219 0.6912 0.6874 0.6874
0.6195 0.6195 0.4107 0.1146 0.2759 0.2759 0.3306 0.2791 0.2510 0.2355
0.2035 0.2093 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02231253
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404545.44228910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75755542
PAW double counting = 61544.11740762 -59919.65575092
entropy T*S EENTRO = -0.02343495
eigenvalues EBANDS = -2309.87306927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58479787 eV
energy without entropy = -410.56136293 energy(sigma->0) = -410.57698622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) : 0.1132917E+00 (-0.4033158E-02)
number of electron 674.0000009 magnetization 31.1160799
augmentation part 199.9495520 magnetization 23.1462150
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.078201 electrons x Angstroem
Tr[quadrupol] -14443.000837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -2.524559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48109E+00 rms(broyden)= 0.48108E+00
rms(prec ) = 0.50322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
6.6729 4.5661 2.0937 1.4602 1.4602 0.9864 0.9864 0.6931 0.6931 0.6691
0.6691 0.6406 0.5010 0.3765 0.1146 0.2760 0.2760 0.3099 0.2520 0.2400
0.2099 0.2034 0.1865 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12755446
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404549.12397505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99213413
PAW double counting = 61567.12492704 -59942.81617760
entropy T*S EENTRO = -0.01327674
eigenvalues EBANDS = -2306.27516321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47150617 eV
energy without entropy = -410.45822944 energy(sigma->0) = -410.46708060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) : 0.1538816E+00 (-0.8487026E-02)
number of electron 674.0000009 magnetization 28.4402257
augmentation part 199.9436468 magnetization 19.1069073
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.082302 electrons x Angstroem
Tr[quadrupol] -14443.014033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.148065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56114E+00 rms(broyden)= 0.56114E+00
rms(prec ) = 0.57676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
7.0550 3.0025 2.0806 1.4653 1.4653 0.9756 0.9756 0.5006 0.7660 0.7660
0.6380 0.6380 0.6445 0.5209 0.1146 0.3721 0.2760 0.2760 0.3083 0.2525
0.2406 0.2098 0.2034 0.1894 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50402978
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404553.43145190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43836768
PAW double counting = 61611.91708126 -59988.03035995
entropy T*S EENTRO = -0.00847565
eigenvalues EBANDS = -2301.21928656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31762454 eV
energy without entropy = -410.30914889 energy(sigma->0) = -410.31479932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.2638091E+00 (-0.3136505E-02)
number of electron 674.0000009 magnetization 18.2081634
augmentation part 199.9425100 magnetization 9.6604680
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076051 electrons x Angstroem
Tr[quadrupol] -14442.943664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -2.682039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50248E+00 rms(broyden)= 0.50248E+00
rms(prec ) = 0.52198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
9.3911 1.9937 1.9937 2.0343 1.5036 1.5036 1.1025 1.1025 0.8353 0.8353
0.6261 0.6261 0.5955 0.5955 0.4013 0.1146 0.2759 0.2759 0.3287 0.2973
0.2516 0.2409 0.2098 0.2034 0.1748 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97008443
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404547.07044810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02004729
PAW double counting = 61586.54241465 -59962.54051985
entropy T*S EENTRO = -0.00658610
eigenvalues EBANDS = -2308.00889676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58143365 eV
energy without entropy = -410.57484755 energy(sigma->0) = -410.57923829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14973
total energy-change (2. order) :-0.9133872E+00 (-0.7730335E-01)
number of electron 674.0000009 magnetization 9.6098615
augmentation part 199.9847237 magnetization 5.7814369
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059916 electrons x Angstroem
Tr[quadrupol] -14442.239839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -2.113014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57818E+00 rms(broyden)= 0.57815E+00
rms(prec ) = 0.58940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
14.1866 2.1483 2.1483 2.0759 1.5373 1.5373 1.2197 1.2197 0.8156 0.8156
0.6278 0.6278 0.6137 0.6137 0.4866 0.1146 0.3533 0.2759 0.2759 0.3160
0.2839 0.2529 0.2400 0.2097 0.2034 0.1748 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53917373
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404499.98556502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65153742
PAW double counting = 61516.40175657 -59893.21848958
entropy T*S EENTRO = -0.02200264
eigenvalues EBANDS = -2354.37370214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49482087 eV
energy without entropy = -411.47281823 energy(sigma->0) = -411.48748666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14537
total energy-change (2. order) :-0.9832260E+00 (-0.3389974E-01)
number of electron 674.0000009 magnetization 5.0743417
augmentation part 200.0376613 magnetization 3.7504771
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.021316 electrons x Angstroem
Tr[quadrupol] -14441.490589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.433747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43993E+00 rms(broyden)= 0.43992E+00
rms(prec ) = 0.45242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
16.3297 2.0931 2.0931 2.0951 1.5863 1.5863 1.2172 1.2172 0.7759 0.7759
0.6324 0.6324 0.6362 0.6362 0.5164 0.1146 0.2759 0.2759 0.3372 0.3316
0.2983 0.2551 0.2389 0.2091 0.2034 0.1999 0.1747 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21853205
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404461.24054000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39587863
PAW double counting = 61448.85644104 -59826.09245431
entropy T*S EENTRO = 0.01705257
eigenvalues EBANDS = -2394.14542766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47804689 eV
energy without entropy = -412.49509947 energy(sigma->0) = -412.48373108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.8266490E+00 (-0.8636004E-02)
number of electron 674.0000009 magnetization 4.9496058
augmentation part 200.0723373 magnetization 4.1805526
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.003844 electrons x Angstroem
Tr[quadrupol] -14441.134754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.055284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27877E+00 rms(broyden)= 0.27877E+00
rms(prec ) = 0.28681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
16.2526 2.0942 2.0942 2.0851 1.5938 1.5938 1.2136 1.2136 0.7534 0.7534
0.6365 0.6365 0.6341 0.6341 0.5165 0.1146 0.2759 0.2759 0.3237 0.3237
0.2947 0.2577 0.2379 0.2094 0.2034 0.1872 0.1749 0.1880 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59700801
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404441.41145919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44839020
PAW double counting = 61416.82476198 -59794.13484247
entropy T*S EENTRO = 0.00608116
eigenvalues EBANDS = -2414.14710640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30469591 eV
energy without entropy = -413.31077707 energy(sigma->0) = -413.30672296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.1110359E+00 (-0.7199213E-03)
number of electron 674.0000009 magnetization 6.3575901
augmentation part 200.0741222 magnetization 5.6415717
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.007178 electrons x Angstroem
Tr[quadrupol] -14440.982369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.146051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24917E+00 rms(broyden)= 0.24917E+00
rms(prec ) = 0.25612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
16.4012 2.2684 2.2684 1.9342 1.6526 1.6526 1.2172 1.2172 0.8680 0.8680
0.6801 0.6801 0.6179 0.6179 0.6739 0.6038 0.4805 0.1146 0.3579 0.2759
0.2759 0.3130 0.2829 0.2525 0.2403 0.2097 0.2034 0.1858 0.1750 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50623984
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404437.74172758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31278087
PAW double counting = 61427.13701717 -59804.53960880
entropy T*S EENTRO = 0.00499370
eigenvalues EBANDS = -2417.60789776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41573177 eV
energy without entropy = -413.42072546 energy(sigma->0) = -413.41739633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.2680758E+00 (-0.1997986E-02)
number of electron 674.0000009 magnetization 3.7865095
augmentation part 200.0905415 magnetization 2.9107324
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.005071 electrons x Angstroem
Tr[quadrupol] -14440.717198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.103184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23975E+00 rms(broyden)= 0.23975E+00
rms(prec ) = 0.24678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
19.9187 2.1331 2.1331 2.0779 2.0779 1.4965 1.3654 1.3654 0.9619 0.9619
0.6930 0.6930 0.6285 0.6285 0.6281 0.6281 0.5369 0.1146 0.3719 0.2759
0.2759 0.3366 0.3064 0.2641 0.2513 0.2407 0.2098 0.2034 0.1854 0.1747
0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54910825
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404428.10776115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94045113
PAW double counting = 61487.51703553 -59865.50620527
entropy T*S EENTRO = 0.00991534
eigenvalues EBANDS = -2426.59882220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68380758 eV
energy without entropy = -413.69372292 energy(sigma->0) = -413.68711269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12688
total energy-change (2. order) :-0.5758643E+00 (-0.4973616E-02)
number of electron 674.0000009 magnetization 2.0235038
augmentation part 200.1592092 magnetization 1.6044937
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.029003 electrons x Angstroem
Tr[quadrupol] -14439.954279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.503634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13983E+00 rms(broyden)= 0.13983E+00
rms(prec ) = 0.14924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
21.1114 2.2147 2.2147 1.9703 1.9703 1.4582 1.4582 1.4697 1.0010 1.0010
0.7264 0.7264 0.6256 0.6256 0.6456 0.6456 0.5850 0.3869 0.3869 0.1146
0.2759 0.2759 0.3119 0.2959 0.2527 0.2527 0.2401 0.2098 0.2034 0.1855
0.1747 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15590201
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404395.72601299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07878456
PAW double counting = 61519.45888500 -59898.30384306
entropy T*S EENTRO = 0.00118182
eigenvalues EBANDS = -2458.43704004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25967190 eV
energy without entropy = -414.26085372 energy(sigma->0) = -414.26006584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.4481547E+00 (-0.2030047E-02)
number of electron 674.0000009 magnetization 1.3014694
augmentation part 200.1796313 magnetization 1.2077386
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.040537 electrons x Angstroem
Tr[quadrupol] -14439.521544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 0.341072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11361E+00 rms(broyden)= 0.11361E+00
rms(prec ) = 0.12252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
21.6059 2.3440 2.3440 1.8633 1.8633 1.5185 1.5185 1.4985 1.0517 1.0517
0.7837 0.7837 0.6213 0.6213 0.6582 0.6469 0.6469 0.4166 0.3907 0.1146
0.2759 0.2759 0.3160 0.3160 0.2682 0.2541 0.2396 0.2034 0.2099 0.2185
0.1855 0.1747 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99331694
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404379.71355755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54486461
PAW double counting = 61512.37963770 -59891.34508459
entropy T*S EENTRO = -0.00186197
eigenvalues EBANDS = -2474.07761251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70782658 eV
energy without entropy = -414.70596461 energy(sigma->0) = -414.70720593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.4460452E+00 (-0.1758812E-02)
number of electron 674.0000009 magnetization 1.2587739
augmentation part 200.1880490 magnetization 1.3060569
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.069423 electrons x Angstroem
Tr[quadrupol] -14439.136768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 2.862583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10443E+00 rms(broyden)= 0.10443E+00
rms(prec ) = 0.11458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
21.8007 2.4335 2.4335 1.8312 1.8312 1.5167 1.5167 1.5487 1.0869 1.0869
0.8223 0.8223 0.7012 0.6208 0.6208 0.6389 0.6389 0.4377 0.4377 0.1146
0.3707 0.2759 0.2759 0.3235 0.2958 0.2596 0.2513 0.2406 0.2098 0.2034
0.1854 0.1747 0.1700 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51473423
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404364.20983950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05592889
PAW double counting = 61516.74320760 -59895.75465160
entropy T*S EENTRO = -0.00182918
eigenvalues EBANDS = -2492.01389298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15387175 eV
energy without entropy = -415.15204257 energy(sigma->0) = -415.15326202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.2335064E+00 (-0.1613194E-02)
number of electron 674.0000009 magnetization 1.2066943
augmentation part 200.1873973 magnetization 1.2471310
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.089217 electrons x Angstroem
Tr[quadrupol] -14438.764360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 5.009717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71908E-01 rms(broyden)= 0.71906E-01
rms(prec ) = 0.79814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
22.2903 2.5757 2.5757 1.8228 1.8228 1.5272 1.5272 1.4076 1.4076 0.9163
0.9163 1.0015 0.7209 0.7209 0.6246 0.6246 0.6896 0.5771 0.5210 0.1146
0.3785 0.3440 0.2759 0.2759 0.3109 0.2846 0.2404 0.2508 0.2508 0.2098
0.2034 0.1855 0.1747 0.1713 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66177660
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404350.76316379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80173253
PAW double counting = 61523.43093833 -59902.40982262
entropy T*S EENTRO = -0.00208884
eigenvalues EBANDS = -2507.61922111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38737811 eV
energy without entropy = -415.38528927 energy(sigma->0) = -415.38668183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.1778816E-01 (-0.2320034E-02)
number of electron 674.0000009 magnetization 0.8384924
augmentation part 200.1897888 magnetization 0.8511855
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.093123 electrons x Angstroem
Tr[quadrupol] -14438.122074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 5.229011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66897E-01 rms(broyden)= 0.66896E-01
rms(prec ) = 0.69244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
22.5659 2.5766 2.5766 1.8386 1.8386 1.7817 1.7817 1.3898 1.3898 0.9510
0.9510 0.8432 0.7389 0.7389 0.6208 0.6208 0.6761 0.5522 0.5522 0.4475
0.3981 0.1146 0.2759 0.2759 0.3339 0.3061 0.2819 0.2503 0.2503 0.2404
0.2098 0.2034 0.1855 0.1747 0.1711 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88104956
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404331.67887698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75516123
PAW double counting = 61526.59414808 -59905.48400197
entropy T*S EENTRO = -0.00177218
eigenvalues EBANDS = -2526.98334479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40516627 eV
energy without entropy = -415.40339409 energy(sigma->0) = -415.40457554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.5251422E-01 (-0.7922260E-03)
number of electron 674.0000009 magnetization 0.6248980
augmentation part 200.1930505 magnetization 0.6855918
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.095092 electrons x Angstroem
Tr[quadrupol] -14437.774929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 5.339581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63083E-01 rms(broyden)= 0.63083E-01
rms(prec ) = 0.65328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
22.8304 3.2894 2.4728 2.4728 1.8569 1.8569 1.4371 1.4371 1.4315 1.0305
1.0305 0.8190 0.8190 0.7009 0.7009 0.6213 0.6213 0.7017 0.6516 0.5091
0.1146 0.3823 0.3636 0.2759 0.2759 0.3160 0.3053 0.2810 0.2404 0.2497
0.2497 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99160859
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404320.75568285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68091104
PAW double counting = 61522.44465220 -59901.26094111
entropy T*S EENTRO = -0.00147605
eigenvalues EBANDS = -2538.06922310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45768049 eV
energy without entropy = -415.45620444 energy(sigma->0) = -415.45718848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11953
total energy-change (2. order) :-0.1147815E+00 (-0.1702658E-02)
number of electron 674.0000009 magnetization 0.5143252
augmentation part 200.1891873 magnetization 0.5617555
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.091839 electrons x Angstroem
Tr[quadrupol] -14437.268772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 5.156945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57152E-01 rms(broyden)= 0.57152E-01
rms(prec ) = 0.61062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
22.9903 4.1894 2.3888 2.3888 1.8563 1.8563 1.5053 1.5053 1.4875 1.1058
1.1058 0.8652 0.8652 0.7091 0.7091 0.7073 0.6248 0.6248 0.5747 0.5747
0.4217 0.4082 0.1146 0.2759 0.2759 0.3428 0.3074 0.3008 0.2731 0.2403
0.2494 0.2494 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80899107
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404305.92658789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56960222
PAW double counting = 61511.21854311 -59889.79384986
entropy T*S EENTRO = -0.00079952
eigenvalues EBANDS = -2552.96083188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57246195 eV
energy without entropy = -415.57166244 energy(sigma->0) = -415.57219545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) :-0.1239282E+00 (-0.1050401E-02)
number of electron 674.0000009 magnetization 0.3312098
augmentation part 200.1862188 magnetization 0.3566898
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.079002 electrons x Angstroem
Tr[quadrupol] -14436.855339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction 3.964694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45678E-01 rms(broyden)= 0.45677E-01
rms(prec ) = 0.50204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
23.1236 5.2377 2.2713 2.2713 1.8397 1.8397 1.8308 1.4262 1.4262 1.2474
1.2474 0.9134 0.9134 0.7529 0.7529 0.7160 0.6231 0.6231 0.6182 0.6182
0.4824 0.4083 0.1146 0.3651 0.2759 0.2759 0.3285 0.3050 0.2855 0.2579
0.2404 0.2520 0.2474 0.2098 0.2034 0.1855 0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61680415
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404294.40343751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43632376
PAW double counting = 61508.26794566 -59886.72038047
entropy T*S EENTRO = -0.00048044
eigenvalues EBANDS = -2563.40563608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69639014 eV
energy without entropy = -415.69590970 energy(sigma->0) = -415.69622999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.1451227E+00 (-0.5327605E-03)
number of electron 674.0000009 magnetization 0.2939804
augmentation part 200.1853126 magnetization 0.3150481
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.065117 electrons x Angstroem
Tr[quadrupol] -14436.579853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 3.073589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33201E-01 rms(broyden)= 0.33200E-01
rms(prec ) = 0.38599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
23.1845 6.1698 2.4747 2.4747 1.8348 1.8348 1.9917 1.3917 1.3917 1.1807
1.1807 0.9457 0.9457 0.7767 0.7767 0.7349 0.6223 0.6223 0.6500 0.6500
0.4823 0.4823 0.1146 0.3772 0.3523 0.2759 0.2759 0.3078 0.3078 0.2823
0.2034 0.2098 0.2404 0.2556 0.2489 0.2489 0.1855 0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72575723
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404286.57729145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26654339
PAW double counting = 61508.50828269 -59886.93038462
entropy T*S EENTRO = -0.00077200
eigenvalues EBANDS = -2570.34611886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84151283 eV
energy without entropy = -415.84074082 energy(sigma->0) = -415.84125549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11111
total energy-change (2. order) :-0.6924254E-01 (-0.3189203E-03)
number of electron 674.0000009 magnetization 0.2689633
augmentation part 200.1829601 magnetization 0.2649512
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053053 electrons x Angstroem
Tr[quadrupol] -14436.446564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 2.345873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23501E-01 rms(broyden)= 0.23500E-01
rms(prec ) = 0.28887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
23.2073 7.2089 2.6411 2.6411 1.8355 1.8355 2.0207 1.4019 1.4019 1.1501
1.1501 0.9627 0.9627 0.7934 0.7934 0.7359 0.7359 0.6236 0.6236 0.6866
0.5449 0.5449 0.1146 0.3937 0.3937 0.2759 0.2759 0.3413 0.3054 0.3054
0.2796 0.2034 0.2098 0.2504 0.2504 0.2405 0.2436 0.1855 0.1747 0.1711
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99808286
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404283.11539104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18195360
PAW double counting = 61510.68684943 -59889.11658450
entropy T*S EENTRO = -0.00097746
eigenvalues EBANDS = -2573.05715904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91075537 eV
energy without entropy = -415.90977791 energy(sigma->0) = -415.91042955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.5868816E-01 (-0.1975063E-03)
number of electron 674.0000009 magnetization 0.2137607
augmentation part 200.1807927 magnetization 0.1890300
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040134 electrons x Angstroem
Tr[quadrupol] -14436.394291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.654895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19916E-01 rms(broyden)= 0.19915E-01
rms(prec ) = 0.23608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
23.0927 9.4836 2.7995 2.7995 1.8385 1.8385 1.9650 1.4193 1.4193 1.4035
1.4035 0.9630 0.9630 0.8686 0.8686 0.7870 0.7870 0.6229 0.6229 0.6867
0.6231 0.6231 0.4815 0.4012 0.1146 0.3681 0.2759 0.2759 0.3321 0.3051
0.2986 0.2774 0.2034 0.2098 0.2500 0.2500 0.2405 0.2439 0.1855 0.1747
0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30714035
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404282.21137202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11644115
PAW double counting = 61514.48800268 -59892.95644603
entropy T*S EENTRO = -0.00130242
eigenvalues EBANDS = -2573.22437802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96944353 eV
energy without entropy = -415.96814111 energy(sigma->0) = -415.96900939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.1029450E+00 (-0.2033223E-03)
number of electron 674.0000009 magnetization 0.1373351
augmentation part 200.1807894 magnetization 0.1017764
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.026084 electrons x Angstroem
Tr[quadrupol] -14436.356705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.075561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16568E-01 rms(broyden)= 0.16568E-01
rms(prec ) = 0.18303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
23.0929 10.6048 2.8097 2.8097 1.8382 1.8382 1.8228 1.8228 1.4176 1.4176
1.3690 0.9662 0.9662 0.8858 0.8858 0.7811 0.7811 0.6228 0.6228 0.6481
0.6481 0.6359 0.4816 0.1146 0.4102 0.3771 0.2759 0.2759 0.3478 0.3213
0.3002 0.3002 0.2765 0.2034 0.2098 0.2501 0.2501 0.2405 0.2437 0.1855
0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72783373
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404281.85969369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01870195
PAW double counting = 61517.97120179 -59896.48247428
entropy T*S EENTRO = -0.00136265
eigenvalues EBANDS = -2572.95906619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07238855 eV
energy without entropy = -416.07102590 energy(sigma->0) = -416.07193433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.3985926E-01 (-0.4614363E-04)
number of electron 674.0000009 magnetization 0.0436262
augmentation part 200.1819827 magnetization 0.0188485
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018985 electrons x Angstroem
Tr[quadrupol] -14436.346968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.726162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93413E-02 rms(broyden)= 0.93410E-02
rms(prec ) = 0.10229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
23.2105 10.9624 2.7572 2.7572 1.8373 1.8373 2.0044 2.0044 1.4144 1.4144
1.2044 0.9744 0.9744 0.9400 0.9400 0.7672 0.7672 0.7111 0.7111 0.6231
0.6231 0.5982 0.5982 0.4948 0.1146 0.3969 0.3698 0.2759 0.2759 0.3325
0.3037 0.3037 0.2801 0.2034 0.2098 0.2637 0.2502 0.2502 0.2406 0.2428
0.1855 0.1747 0.1711 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37844377
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404281.84023104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98305301
PAW double counting = 61518.09093077 -59896.61186196
entropy T*S EENTRO = -0.00139560
eigenvalues EBANDS = -2572.62365756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11224781 eV
energy without entropy = -416.11085221 energy(sigma->0) = -416.11178261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.7573520E-02 (-0.1640926E-04)
number of electron 674.0000009 magnetization -0.0314164
augmentation part 200.1831646 magnetization -0.0354340
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015798 electrons x Angstroem
Tr[quadrupol] -14436.357904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.604291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65545E-02 rms(broyden)= 0.65542E-02
rms(prec ) = 0.69987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
23.4768 11.0268 2.7622 1.6210 1.6210 1.8660 1.8660 1.6177 1.2157 1.2157
1.1391 1.1391 0.8749 0.7615 0.7615 0.4648 0.4648 0.6263 0.5611 0.5611
0.3955 0.3955 0.3561 0.3561 0.3117 0.2995 0.2995 0.1676 0.1710 0.1747
0.1858 0.2105 0.2105 0.2855 0.2073 0.2568 0.2503 0.2503 0.2467 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25657663
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404282.24125046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98006586
PAW double counting = 61516.59027818 -59895.10680429
entropy T*S EENTRO = -0.00130708
eigenvalues EBANDS = -2572.10985098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11982133 eV
energy without entropy = -416.11851425 energy(sigma->0) = -416.11938564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.2234615E-02 (-0.1169792E-04)
number of electron 674.0000009 magnetization 0.0075950
augmentation part 200.1845754 magnetization 0.0235239
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.012146 electrons x Angstroem
Tr[quadrupol] -14436.375104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.464591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58274E-02 rms(broyden)= 0.58270E-02
rms(prec ) = 0.64356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
23.2910 11.4267 2.7545 2.2834 1.6044 1.6044 1.8274 1.8274 1.3182 1.3182
1.0666 1.0666 1.0015 0.7815 0.7815 0.6832 0.4657 0.4657 0.5835 0.5835
0.5280 0.3930 0.3619 0.3619 0.3362 0.3116 0.2995 0.2995 0.1676 0.1710
0.1747 0.1858 0.2108 0.2108 0.2072 0.2851 0.2565 0.2404 0.2492 0.2492
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11687958
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404282.89572883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98062565
PAW double counting = 61516.66813217 -59895.20586911
entropy T*S EENTRO = -0.00127458
eigenvalues EBANDS = -2571.29729162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12205594 eV
energy without entropy = -416.12078136 energy(sigma->0) = -416.12163108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9151
total energy-change (2. order) :-0.6831769E-02 (-0.8685103E-05)
number of electron 674.0000009 magnetization 0.0182268
augmentation part 200.1834024 magnetization 0.0241693
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006875 electrons x Angstroem
Tr[quadrupol] -14436.399320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.242450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43970E-02 rms(broyden)= 0.43968E-02
rms(prec ) = 0.51623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
23.2704 11.6615 2.8510 2.3445 1.9529 1.9529 1.6037 1.6037 1.2049 1.2049
1.2152 1.2152 1.1188 0.7918 0.7918 0.7160 0.4681 0.4681 0.5961 0.5961
0.5201 0.4716 0.3949 0.3602 0.3494 0.1676 0.1710 0.1747 0.1858 0.2106
0.2106 0.2062 0.3070 0.3070 0.3129 0.2939 0.2877 0.2565 0.2399 0.2492
0.2492 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89474109
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404284.01296212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98111857
PAW double counting = 61516.70385280 -59895.24808163
entropy T*S EENTRO = -0.00129118
eigenvalues EBANDS = -2569.95873604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12888771 eV
energy without entropy = -416.12759653 energy(sigma->0) = -416.12845732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8883
total energy-change (2. order) :-0.4741960E-02 (-0.7598237E-05)
number of electron 674.0000009 magnetization -0.0050840
augmentation part 200.1825591 magnetization -0.0046828
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.002403 electrons x Angstroem
Tr[quadrupol] -14436.425364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.084744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26844E-02 rms(broyden)= 0.26840E-02
rms(prec ) = 0.30453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
23.3068 11.7433 3.0664 2.5460 1.6106 1.6106 1.9383 1.9383 1.6447 1.2357
1.2357 1.1072 1.1072 0.7765 0.7765 0.7040 0.7040 0.4714 0.4714 0.6078
0.5504 0.5504 0.4050 0.3604 0.3604 0.3464 0.1676 0.1710 0.1747 0.1858
0.2098 0.2098 0.2064 0.3111 0.3111 0.2939 0.2865 0.2865 0.2566 0.2390
0.2454 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73703657
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404285.18939741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98364233
PAW double counting = 61515.73723326 -59894.28305721
entropy T*S EENTRO = -0.00131361
eigenvalues EBANDS = -2568.63024439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13362967 eV
energy without entropy = -416.13231606 energy(sigma->0) = -416.13319180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7900
total energy-change (2. order) :-0.2238903E-02 (-0.3085896E-05)
number of electron 674.0000009 magnetization -0.0048717
augmentation part 200.1827055 magnetization -0.0006108
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.001321 electrons x Angstroem
Tr[quadrupol] -14436.443856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.042648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22443E-02 rms(broyden)= 0.22440E-02
rms(prec ) = 0.25909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
23.2956 11.8647 3.4162 2.6398 1.6090 1.6090 1.8777 1.8777 1.8751 1.2503
1.2503 1.1312 1.1312 0.7786 0.7786 0.8136 0.8136 0.4500 0.4500 0.6048
0.5563 0.5563 0.5514 0.3951 0.3587 0.3587 0.3467 0.1676 0.1711 0.1747
0.1857 0.2046 0.2122 0.2122 0.3149 0.2950 0.2950 0.3000 0.2770 0.2551
0.2390 0.2487 0.2487 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60964467
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404285.97590578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98491413
PAW double counting = 61514.69206376 -59893.23991335
entropy T*S EENTRO = -0.00131544
eigenvalues EBANDS = -2567.71782736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13586858 eV
energy without entropy = -416.13455313 energy(sigma->0) = -416.13543010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) :-0.1040675E-02 (-0.1297407E-05)
number of electron 674.0000009 magnetization -0.0025289
augmentation part 200.1824541 magnetization 0.0013373
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.003531 electrons x Angstroem
Tr[quadrupol] -14436.453887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.103444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18514E-02 rms(broyden)= 0.18511E-02
rms(prec ) = 0.21545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
18.6016 11.7326 3.0094 2.7113 2.0015 1.4497 1.4497 1.6741 1.6741 1.0219
1.0219 0.9087 0.8509 0.8509 0.5296 0.5296 0.6459 0.6459 0.5644 0.5644
0.4205 0.3884 0.3884 0.1391 0.3474 0.3312 0.1675 0.1711 0.1746 0.1858
0.2084 0.3074 0.2948 0.2817 0.2755 0.2302 0.2551 0.2503 0.2434 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54884845
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404286.45797941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98607318
PAW double counting = 61514.24439267 -59892.79104801
entropy T*S EENTRO = -0.00132473
eigenvalues EBANDS = -2567.17834220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13690925 eV
energy without entropy = -416.13558452 energy(sigma->0) = -416.13646768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6573
total energy-change (2. order) :-0.7406811E-03 (-0.8091492E-06)
number of electron 674.0000009 magnetization 0.0021408
augmentation part 200.1821011 magnetization 0.0054164
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.005134 electrons x Angstroem
Tr[quadrupol] -14436.460959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.135114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12652E-02 rms(broyden)= 0.12647E-02
rms(prec ) = 0.14051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
18.7339 11.8707 3.2824 2.7088 2.1978 1.7103 1.7103 1.4500 1.4500 1.0191
1.0191 1.0503 0.8472 0.8472 0.7162 0.6519 0.5351 0.5351 0.5996 0.5197
0.5197 0.4174 0.3811 0.3811 0.1405 0.3423 0.1678 0.1711 0.1746 0.1858
0.2082 0.3107 0.3097 0.2287 0.2902 0.2794 0.2716 0.2549 0.2504 0.2434
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51717731
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404286.84805404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98742325
PAW double counting = 61513.98988526 -59892.53382672
entropy T*S EENTRO = -0.00131657
eigenvalues EBANDS = -2566.76140921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13764993 eV
energy without entropy = -416.13633336 energy(sigma->0) = -416.13721108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.6851522E-03 (-0.6838221E-06)
number of electron 674.0000009 magnetization -0.0056514
augmentation part 200.1819641 magnetization -0.0039041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.006289 electrons x Angstroem
Tr[quadrupol] -14436.464651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.127971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84759E-03 rms(broyden)= 0.84681E-03
rms(prec ) = 0.91941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
18.6844 11.9219 3.3836 2.6984 2.3212 1.6994 1.6994 1.4360 1.4360 1.2900
1.0311 1.0311 0.8504 0.8504 0.8237 0.6329 0.6329 0.5348 0.5348 0.5427
0.5427 0.4078 0.4078 0.3912 0.1356 0.3430 0.3430 0.1680 0.1711 0.1745
0.1859 0.2087 0.2249 0.3057 0.3038 0.2799 0.2799 0.2684 0.2540 0.2503
0.2434 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52432041
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.07234281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98782139
PAW double counting = 61513.73317797 -59892.27565784
entropy T*S EENTRO = -0.00131416
eigenvalues EBANDS = -2566.54681086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13833509 eV
energy without entropy = -416.13702093 energy(sigma->0) = -416.13789703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5355
total energy-change (2. order) :-0.4049200E-03 (-0.3072264E-06)
number of electron 674.0000009 magnetization -0.0142954
augmentation part 200.1820032 magnetization -0.0111502
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.006794 electrons x Angstroem
Tr[quadrupol] -14436.465679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.097708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73091E-03 rms(broyden)= 0.73003E-03
rms(prec ) = 0.76479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
18.5818 11.9339 3.4976 2.6668 2.3817 1.7784 1.7784 1.4614 1.4614 1.5687
1.0132 1.0132 0.8922 0.8375 0.8375 0.5389 0.5389 0.6404 0.6404 0.5621
0.5200 0.5200 0.4208 0.3863 0.3863 0.1354 0.3402 0.1680 0.1711 0.1745
0.1859 0.2084 0.3225 0.2210 0.3070 0.2977 0.2788 0.2753 0.2585 0.2433
0.2453 0.2526 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55458316
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.15941276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98777101
PAW double counting = 61513.58875609 -59892.13045608
entropy T*S EENTRO = -0.00130936
eigenvalues EBANDS = -2566.49114284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13874001 eV
energy without entropy = -416.13743064 energy(sigma->0) = -416.13830355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5719
total energy-change (2. order) :-0.2861397E-03 (-0.2467368E-06)
number of electron 674.0000009 magnetization -0.0148912
augmentation part 200.1820906 magnetization -0.0101649
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.008690 electrons x Angstroem
Tr[quadrupol] -14436.446302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.462047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16830E-02 rms(broyden)= 0.16826E-02
rms(prec ) = 0.22634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
18.5097 11.9398 3.7755 2.6177 2.2557 1.9733 1.9733 1.4367 1.4367 1.6593
0.9969 0.9969 0.8673 0.8673 0.8821 0.7243 0.5462 0.5462 0.0398 0.6230
0.5948 0.5136 0.5136 0.4397 0.4397 0.3925 0.3646 0.1674 0.1746 0.1713
0.1858 0.2086 0.3368 0.3127 0.3127 0.2226 0.2956 0.2783 0.2753 0.2575
0.2518 0.2494 0.2440 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19024354
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.20435040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98756350
PAW double counting = 61513.55169665 -59892.09334209
entropy T*S EENTRO = -0.00130896
eigenvalues EBANDS = -2566.08199918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13902614 eV
energy without entropy = -416.13771718 energy(sigma->0) = -416.13858982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4156
total energy-change (2. order) :-0.1840057E-03 (-0.1444705E-06)
number of electron 674.0000009 magnetization -0.0170829
augmentation part 200.1820880 magnetization -0.0126642
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.009978 electrons x Angstroem
Tr[quadrupol] -14436.436767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.709144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16605E-02 rms(broyden)= 0.16601E-02
rms(prec ) = 0.23032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
11.7515 11.7515 3.5591 2.6646 2.0672 1.5439 1.5439 1.7400 1.3749 0.9278
0.9278 0.9284 0.9284 0.7796 0.6151 0.6151 0.0259 0.5967 0.5967 0.5393
0.5393 0.4069 0.3801 0.3746 0.1672 0.1745 0.1710 0.1858 0.3419 0.3290
0.3097 0.3097 0.2302 0.2899 0.2826 0.2698 0.2396 0.2516 0.2480 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94314548
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.26730003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98764273
PAW double counting = 61513.54412529 -59892.08603502
entropy T*S EENTRO = -0.00131021
eigenvalues EBANDS = -2565.77194919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13921015 eV
energy without entropy = -416.13789994 energy(sigma->0) = -416.13877341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2966
total energy-change (2. order) : 0.4350590E-04 (-0.3043884E-07)
number of electron 674.0000009 magnetization -0.0171962
augmentation part 200.1820839 magnetization -0.0119988
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.010487 electrons x Angstroem
Tr[quadrupol] -14436.435953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.807914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19133E-02 rms(broyden)= 0.19129E-02
rms(prec ) = 0.26536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
11.8646 11.8646 3.9130 2.6529 2.1962 1.5813 1.5813 1.7413 1.3838 0.9409
0.9409 1.0300 0.8561 0.8561 0.0031 0.5814 0.5814 0.6426 0.6426 0.6078
0.5210 0.5210 0.4074 0.1672 0.1711 0.1745 0.1856 0.3700 0.3700 0.3247
0.3247 0.3144 0.3144 0.2951 0.2807 0.2296 0.2696 0.2410 0.2486 0.2486
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84437564
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.33158941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98784382
PAW double counting = 61513.47864380 -59892.02100656
entropy T*S EENTRO = -0.00131012
eigenvalues EBANDS = -2565.60859462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13916664 eV
energy without entropy = -416.13785653 energy(sigma->0) = -416.13872994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2675
total energy-change (2. order) :-0.1605324E-05 (-0.1738700E-07)
number of electron 674.0000009 magnetization -0.0171962
augmentation part 200.1820839 magnetization -0.0119988
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.010751 electrons x Angstroem
Tr[quadrupol] -14436.433498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.860280 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79200877
Ewald energy TEWEN = 354405.56183748
-Hartree energ DENC = -404287.32042443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98778758
PAW double counting = 61513.49248807 -59892.03484309
entropy T*S EENTRO = -0.00131131
eigenvalues EBANDS = -2565.56734463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13916825 eV
energy without entropy = -416.13785694 energy(sigma->0) = -416.13873115
--------------------------------------------------------------------------------------------------------
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 -73.9001 2 -73.8878 3 -73.8990 4 -73.8955 5 -73.9006
6 -73.8956 7 -73.8972 8 -73.8989 9 -73.9045 10 -73.8932
11 -73.8990 12 -73.8952 13 -73.8994 14 -73.8985 15 -73.8969
16 -73.8953 17 -74.4168 18 -74.4228 19 -74.4122 20 -74.4140
21 -74.4071 22 -74.4200 23 -74.4080 24 -74.4269 25 -74.4182
26 -74.4160 27 -74.4132 28 -74.4156 29 -74.4233 30 -74.4230
31 -74.4154 32 -74.4294 33 -74.4429 34 -74.4128 35 -74.4420
36 -74.4204 37 -74.4081 38 -74.4030 39 -74.4104 40 -74.4173
41 -74.4151 42 -74.4157 43 -74.4167 44 -74.4141 45 -74.4001
46 -74.4142 47 -74.4451 48 -74.4072 49 -73.9321 50 -73.8796
51 -73.9299 52 -73.8815 53 -73.9510 54 -73.8816 55 -73.9043
56 -73.9113 57 -73.8970 58 -73.8943 59 -73.9074 60 -73.8848
61 -73.9210 62 -73.9192 63 -73.8965 64 -73.9099 65 -39.4919
66 -40.5478 67 -40.0514 68 -40.3112 69 -77.6592 70 -76.5334
71 -75.8751 72 -76.3786 73 -94.9550
E-fermi : -0.2457 XC(G=0): -5.1077 alpha+bet : -5.3851
Fermi energy: -0.2457176009
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5133 1.00000
2 -21.6357 1.00000
3 -21.0840 1.00000
4 -20.1224 1.00000
5 -11.1640 1.00000
6 -10.3267 1.00000
7 -9.8507 1.00000
8 -8.9936 1.00000
9 -8.4885 1.00000
10 -8.0190 1.00000
11 -8.0161 1.00000
12 -8.0158 1.00000
13 -8.0104 1.00000
14 -8.0076 1.00000
15 -8.0046 1.00000
16 -7.3924 1.00000
17 -7.3281 1.00000
18 -7.1497 1.00000
19 -7.0840 1.00000
20 -7.0818 1.00000
21 -7.0695 1.00000
22 -6.9457 1.00000
23 -6.9423 1.00000
24 -6.9378 1.00000
25 -6.9367 1.00000
26 -6.9278 1.00000
27 -6.9217 1.00000
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30 -6.8883 1.00000
31 -6.7816 1.00000
32 -6.5592 1.00000
33 -6.4794 1.00000
34 -6.4778 1.00000
35 -6.4762 1.00000
36 -6.2010 1.00000
37 -6.1829 1.00000
38 -6.1808 1.00000
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42 -6.1673 1.00000
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52 -6.0715 1.00000
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54 -6.0284 1.00000
55 -6.0126 1.00000
56 -6.0085 1.00000
57 -6.0070 1.00000
58 -6.0051 1.00000
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60 -5.9011 1.00000
61 -5.8515 1.00000
62 -5.8119 1.00000
63 -5.8113 1.00000
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65 -5.8058 1.00000
66 -5.7984 1.00000
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70 -5.6839 1.00000
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72 -5.6789 1.00000
73 -5.4199 1.00000
74 -5.3403 1.00000
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81 -5.2403 1.00000
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85 -5.1738 1.00000
86 -5.1698 1.00000
87 -5.1676 1.00000
88 -5.1515 1.00000
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92 -5.1306 1.00000
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203 -3.0379 1.00000
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205 -3.0248 1.00000
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272 -1.5752 1.00000
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275 -1.5435 1.00000
276 -1.5180 1.00000
277 -1.5149 1.00000
278 -1.5139 1.00000
279 -1.4939 1.00000
280 -1.4719 1.00000
281 -1.4675 1.00000
282 -1.4654 1.00000
283 -1.4595 1.00000
284 -1.4543 1.00000
285 -1.4387 1.00000
286 -1.4296 1.00000
287 -1.3939 1.00000
288 -1.3179 1.00000
289 -1.3134 1.00000
290 -1.3048 1.00000
291 -1.3033 1.00000
292 -1.2984 1.00000
293 -1.2931 1.00000
294 -1.2809 1.00000
295 -1.1928 1.00000
296 -1.1903 1.00000
297 -1.1869 1.00000
298 -1.0139 1.00000
299 -1.0059 1.00000
300 -0.9749 1.00000
301 -0.7865 1.00000
302 -0.7841 1.00000
303 -0.7809 1.00000
304 -0.7801 1.00000
305 -0.7767 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76722
E6 (eV) : -19.9721
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 389908.08169389283.58409************ -367.36275 -142.41441 0.43517
Hartree400134.29791399617.47538************ -260.98146 -126.53416 37.92236
E(xc) -2991.23547 -2991.36963 -3009.99750 -0.42447 -0.22284 -0.06828
Local ************************808074.29001 611.75065 266.01258 -42.11418
n-local 309.47916 306.91863 242.51917 0.97859 1.98808 -1.50022
augment 3336.01416 3336.34365 3450.88010 0.44078 -0.77650 -0.14668
Kinetic 9861.65935 9856.96207 10169.60040 15.83722 0.97199 5.14098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73742 -39.66466 -26.75128 0.01912 0.00442 -0.01362
-------------------------------------------------------------------------------------
Total -65.04403 -67.18511 4.84684 0.25769 -0.97084 -0.34447
in kB -33.69651 -34.80572 2.51094 0.13350 -0.50295 -0.17846
external pressure = -22.00 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
-----------------------------------------------------------------------------------------------
-.943E+00 0.333E+00 0.287E+04 0.927E+00 -.308E+00 -.287E+04 0.216E-01 -.228E-01 -.102E+01 -.309E-02 0.938E-04 -.535E-01
-.715E-01 -.570E+00 0.288E+04 0.667E-01 0.578E+00 -.288E+04 0.110E-01 -.876E-02 -.101E+01 -.122E-02 0.229E-04 -.541E-01
0.946E-01 -.151E+00 0.287E+04 -.691E-01 0.177E+00 -.287E+04 -.226E-01 -.251E-01 -.102E+01 -.122E-02 -.119E-02 -.541E-01
0.101E+01 -.142E+01 0.287E+04 -.996E+00 0.144E+01 -.287E+04 -.176E-01 -.123E-01 -.104E+01 0.110E-02 -.883E-03 -.536E-01
0.773E+00 0.911E+00 0.287E+04 -.771E+00 -.917E+00 -.287E+04 -.493E-02 0.116E-01 -.103E+01 -.138E-02 -.219E-02 -.521E-01
0.270E+00 0.347E+00 0.287E+04 -.256E+00 -.350E+00 -.287E+04 -.154E-01 0.331E-02 -.110E+01 -.401E-03 0.151E-03 -.520E-01
-.931E+00 0.177E+01 0.288E+04 0.937E+00 -.175E+01 -.287E+04 -.154E-02 -.214E-01 -.106E+01 -.275E-02 0.391E-04 -.519E-01
0.118E+01 0.155E+00 0.287E+04 -.118E+01 -.154E+00 -.287E+04 -.105E-02 0.697E-03 -.105E+01 0.210E-03 -.111E-02 -.524E-01
0.161E+00 -.131E+01 0.287E+04 -.154E+00 0.133E+01 -.287E+04 -.121E-01 -.102E-01 -.104E+01 0.727E-03 0.144E-02 -.518E-01
0.300E-01 -.528E+00 0.288E+04 -.576E-01 0.548E+00 -.287E+04 0.248E-01 -.179E-01 -.104E+01 0.694E-03 0.786E-03 -.517E-01
-.119E+01 -.460E+00 0.287E+04 0.117E+01 0.459E+00 -.287E+04 0.228E-01 -.148E-02 -.103E+01 -.629E-03 0.227E-02 -.521E-01
0.730E+00 -.994E+00 0.288E+04 -.726E+00 0.101E+01 -.288E+04 -.805E-02 -.181E-01 -.105E+01 0.360E-02 -.795E-03 -.520E-01
-.109E+01 0.911E+00 0.287E+04 0.110E+01 -.920E+00 -.287E+04 -.653E-02 0.633E-02 -.107E+01 -.675E-03 0.172E-02 -.508E-01
-.420E+00 0.103E+01 0.288E+04 0.427E+00 -.102E+01 -.287E+04 -.544E-02 -.120E-01 -.104E+01 0.131E-02 0.482E-03 -.514E-01
-.489E+00 0.417E+00 0.287E+04 0.480E+00 -.439E+00 -.287E+04 0.135E-01 0.218E-01 -.995E+00 0.869E-03 0.816E-03 -.519E-01
0.726E+00 0.321E+00 0.288E+04 -.745E+00 -.325E+00 -.288E+04 0.156E-01 0.468E-02 -.102E+01 0.282E-02 -.170E-02 -.515E-01
0.400E+00 -.210E+01 0.107E+04 -.418E+00 0.211E+01 -.107E+04 0.139E-01 -.534E-02 -.367E+00 0.214E-02 0.857E-03 -.160E+00
-.293E+01 0.182E+00 0.107E+04 0.293E+01 -.153E+00 -.107E+04 0.121E-01 -.284E-01 -.412E+00 -.849E-03 -.287E-02 -.161E+00
-.325E+01 -.338E+01 0.107E+04 0.326E+01 0.340E+01 -.107E+04 0.546E-02 -.185E-01 -.392E+00 -.108E-02 -.141E-02 -.164E+00
0.433E+01 0.900E+00 0.107E+04 -.432E+01 -.880E+00 -.107E+04 -.159E-01 -.205E-01 -.360E+00 0.106E-02 -.899E-03 -.159E+00
-.381E-01 0.167E+01 0.106E+04 0.223E-01 -.166E+01 -.106E+04 0.170E-01 -.128E-01 -.355E+00 0.211E-02 0.312E-02 -.162E+00
0.406E+01 0.483E+01 0.106E+04 -.399E+01 -.482E+01 -.106E+04 -.665E-01 -.183E-01 -.427E+00 0.153E-02 0.852E-03 -.161E+00
0.120E+00 -.237E+01 0.107E+04 -.972E-01 0.238E+01 -.107E+04 -.143E-01 -.123E-01 -.348E+00 -.642E-03 0.207E-02 -.163E+00
0.769E+00 0.277E+01 0.106E+04 -.684E+00 -.274E+01 -.106E+04 -.842E-01 -.402E-01 -.459E+00 -.100E-02 0.132E-03 -.161E+00
-.408E+01 0.254E+00 0.107E+04 0.406E+01 -.209E+00 -.107E+04 0.238E-01 -.463E-01 -.427E+00 -.179E-02 -.297E-02 -.163E+00
-.228E+00 -.652E+01 0.107E+04 0.247E+00 0.649E+01 -.107E+04 -.226E-01 0.276E-01 -.391E+00 -.107E-02 -.226E-02 -.164E+00
0.255E+01 0.576E+00 0.108E+04 -.255E+01 -.584E+00 -.108E+04 -.103E-02 0.798E-02 -.337E+00 0.158E-02 -.148E-02 -.161E+00
0.298E+01 -.509E+01 0.107E+04 -.299E+01 0.507E+01 -.107E+04 0.134E-01 0.237E-01 -.355E+00 0.150E-04 0.130E-03 -.160E+00
-.393E+01 0.459E+01 0.107E+04 0.390E+01 -.457E+01 -.107E+04 0.357E-01 -.342E-01 -.413E+00 -.154E-02 0.998E-04 -.161E+00
-.624E-01 0.121E+01 0.106E+04 0.397E-01 -.121E+01 -.106E+04 0.229E-01 -.601E-02 -.409E+00 0.260E-03 0.189E-02 -.160E+00
-.439E+00 0.625E+01 0.107E+04 0.389E+00 -.626E+01 -.107E+04 0.494E-01 -.222E-02 -.399E+00 0.102E-02 0.111E-02 -.161E+00
-.773E-01 -.321E+01 0.106E+04 0.871E-01 0.313E+01 -.106E+04 -.106E-01 0.806E-01 -.473E+00 -.173E-02 0.159E-02 -.162E+00
0.130E+02 0.195E+02 -.744E+03 -.129E+02 -.195E+02 0.744E+03 -.663E-01 -.315E-01 0.221E+00 0.299E-03 0.421E-03 -.157E+00
0.175E+02 -.617E+01 -.737E+03 -.175E+02 0.616E+01 0.737E+03 0.480E-02 0.208E-02 0.319E+00 -.109E-02 -.103E-02 -.156E+00
0.113E+02 0.103E+02 -.772E+03 -.113E+02 -.102E+02 0.772E+03 -.961E-02 -.164E-01 0.308E+00 -.368E-03 0.972E-03 -.155E+00
0.991E+00 -.417E+01 -.766E+03 -.104E+01 0.415E+01 0.765E+03 0.601E-01 0.184E-01 0.433E+00 0.206E-02 -.150E-02 -.154E+00
0.304E+01 0.166E+02 -.775E+03 -.301E+01 -.166E+02 0.775E+03 -.381E-01 -.138E-01 0.403E+00 0.197E-02 0.136E-02 -.157E+00
-.477E+01 -.592E+01 -.778E+03 0.477E+01 0.592E+01 0.778E+03 0.245E-02 -.737E-03 0.455E+00 0.334E-02 0.337E-03 -.155E+00
0.373E+01 0.637E+01 -.777E+03 -.373E+01 -.643E+01 0.777E+03 -.232E-02 0.584E-01 0.431E+00 0.664E-03 0.344E-02 -.156E+00
0.701E+01 -.597E+01 -.770E+03 -.700E+01 0.603E+01 0.770E+03 -.136E-01 -.596E-01 0.438E+00 0.373E-03 0.115E-03 -.155E+00
-.186E+02 -.969E+01 -.753E+03 0.186E+02 0.967E+01 0.753E+03 0.514E-01 0.499E-01 0.314E+00 -.344E-03 -.337E-02 -.155E+00
-.102E+02 0.167E+02 -.744E+03 0.103E+02 -.167E+02 0.744E+03 -.785E-01 0.202E-01 0.332E+00 -.110E-03 -.114E-02 -.158E+00
-.883E+00 -.113E+02 -.721E+03 0.933E+00 0.113E+02 0.721E+03 -.624E-01 0.989E-02 0.184E+00 -.579E-03 -.293E-02 -.157E+00
-.130E+02 0.748E+01 -.769E+03 0.130E+02 -.754E+01 0.769E+03 0.405E-01 0.346E-01 0.439E+00 0.147E-03 -.606E-03 -.155E+00
-.688E+01 -.191E+02 -.758E+03 0.687E+01 0.191E+02 0.758E+03 0.552E-02 -.128E-02 0.465E+00 -.686E-03 -.780E-03 -.156E+00
-.220E+01 -.177E+01 -.780E+03 0.218E+01 0.177E+01 0.780E+03 0.261E-01 -.261E-02 0.430E+00 -.109E-02 0.364E-02 -.156E+00
0.483E+01 -.207E+02 -.764E+03 -.484E+01 0.206E+02 0.764E+03 0.734E-02 0.301E-01 0.305E+00 -.303E-02 -.357E-03 -.157E+00
-.463E+01 0.833E+01 -.779E+03 0.463E+01 -.831E+01 0.779E+03 0.118E-01 -.415E-01 0.406E+00 -.155E-02 0.138E-02 -.156E+00
0.169E+02 0.602E+02 -.240E+04 -.171E+02 -.610E+02 0.240E+04 0.145E+00 0.770E+00 0.206E+01 -.170E-03 -.314E-03 -.496E-01
0.294E+02 0.646E+02 -.260E+04 -.294E+02 -.649E+02 0.260E+04 -.183E-01 0.239E+00 0.992E+00 0.196E-03 0.151E-02 -.456E-01
0.761E+02 0.567E+02 -.250E+04 -.767E+02 -.576E+02 0.250E+04 0.605E+00 0.953E+00 0.245E+01 -.247E-02 -.234E-03 -.475E-01
-.142E+02 0.750E+02 -.259E+04 0.143E+02 -.751E+02 0.259E+04 -.562E-01 0.552E-01 0.877E+00 0.106E-02 -.122E-02 -.454E-01
0.279E+02 -.879E+02 -.245E+04 -.274E+02 0.889E+02 0.245E+04 -.441E+00 -.974E+00 0.204E+01 -.200E-02 -.129E-02 -.484E-01
0.105E+02 -.217E+02 -.262E+04 -.106E+02 0.218E+02 0.262E+04 0.835E-01 -.985E-01 0.874E+00 -.267E-02 0.577E-03 -.447E-01
0.502E+02 -.305E+02 -.257E+04 -.507E+02 0.308E+02 0.257E+04 0.414E+00 -.254E+00 0.116E+01 -.246E-03 -.649E-03 -.474E-01
0.721E+01 0.102E+02 -.264E+04 -.723E+01 -.102E+02 0.264E+04 0.242E-01 -.518E-01 0.990E+00 0.318E-02 -.368E-03 -.448E-01
0.141E+02 0.190E+02 -.264E+04 -.141E+02 -.191E+02 0.264E+04 0.463E-01 0.152E+00 0.997E+00 -.111E-02 0.446E-02 -.446E-01
-.383E+01 0.130E+02 -.262E+04 0.370E+01 -.130E+02 0.262E+04 0.158E+00 0.402E-02 0.995E+00 0.143E-02 -.853E-03 -.452E-01
-.297E+02 0.227E+02 -.263E+04 0.297E+02 -.228E+02 0.263E+04 0.318E-01 0.279E-01 0.960E+00 -.100E-03 0.193E-02 -.448E-01
-.862E+02 0.249E+02 -.252E+04 0.865E+02 -.250E+02 0.252E+04 -.325E+00 0.178E+00 0.772E+00 0.134E-02 -.131E-02 -.464E-01
-.137E+02 -.253E+02 -.263E+04 0.137E+02 0.254E+02 0.263E+04 -.283E-01 0.145E-01 0.930E+00 0.125E-02 0.569E-03 -.440E-01
-.445E+02 -.901E+02 -.248E+04 0.449E+02 0.905E+02 0.248E+04 -.460E+00 -.351E+00 -.676E-01 -.291E-03 -.247E-02 -.469E-01
-.405E+01 -.543E+02 -.262E+04 0.412E+01 0.545E+02 0.262E+04 -.806E-01 -.842E-01 0.881E+00 -.171E-02 0.135E-02 -.441E-01
-.413E+02 -.332E+02 -.262E+04 0.413E+02 0.332E+02 0.261E+04 0.770E-01 0.686E-01 0.891E+00 0.254E-02 -.179E-02 -.444E-01
-.391E+02 0.552E+02 -.262E+03 0.410E+02 -.582E+02 0.262E+03 -.162E+01 0.304E+01 -.705E-01 0.240E-03 -.231E-03 0.392E-02
-.540E+02 -.727E+02 -.278E+03 0.577E+02 0.775E+02 0.275E+03 -.373E+01 -.523E+01 0.269E+01 0.238E-03 0.228E-03 0.355E-02
-.342E+02 0.335E+02 -.317E+03 0.413E+02 -.371E+02 0.320E+03 -.708E+01 0.362E+01 -.249E+01 0.101E-03 -.237E-03 0.417E-02
0.171E+02 -.941E+02 -.328E+03 -.171E+02 0.102E+03 0.331E+03 -.730E-01 -.804E+01 -.210E+01 -.383E-03 0.798E-03 0.448E-02
-.136E+02 -.652E+02 -.168E+04 -.142E+02 0.582E+02 0.167E+04 0.275E+02 0.730E+01 0.209E+01 0.766E-03 0.649E-03 0.229E-01
0.172E+03 -.256E+01 -.183E+04 -.207E+03 -.195E+02 0.182E+04 0.344E+02 0.220E+02 0.175E+02 -.242E-02 0.121E-03 0.246E-01
-.206E+03 0.269E+03 -.166E+04 0.227E+03 -.305E+03 0.166E+04 -.218E+02 0.368E+02 0.230E+00 0.241E-02 -.257E-02 0.272E-01
0.256E+03 0.661E+01 -.166E+04 -.306E+03 -.110E+02 0.168E+04 0.489E+02 0.425E+01 -.139E+02 -.220E-02 0.484E-03 0.287E-01
-.169E+03 -.188E+03 -.171E+04 0.172E+03 0.198E+03 0.171E+04 -.222E+01 -.109E+02 -.797E+01 0.144E-02 0.131E-02 0.279E-01
-----------------------------------------------------------------------------------------------
-.745E+02 -.533E+02 0.974E+01 0.142E-12 0.853E-13 -.159E-10 0.745E+02 0.533E+02 -.325E+01 0.392E-03 0.309E-03 -.650E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00278 6.36633 0.02721 0.001717 0.001740 -0.013957
9.61858 8.76618 0.02117 0.005006 -0.000659 -0.006603
8.23393 6.36695 0.03006 0.001743 0.000160 -0.017714
6.84642 8.76651 0.02896 -0.000179 0.001086 -0.009097
12.38996 3.96490 0.03044 -0.004051 0.003172 -0.017470
11.00550 1.56386 0.03384 -0.001271 0.000811 -0.002494
9.61869 3.96598 0.02869 0.001879 -0.002091 -0.007257
2.68973 1.56615 0.02712 0.003376 0.001284 -0.002190
15.16216 8.76649 0.03454 -0.003447 0.003091 -0.016613
13.77416 6.36655 0.02739 -0.002207 0.002785 -0.025143
12.38905 8.76630 0.02753 -0.000670 0.000150 -0.014872
5.46164 6.36623 0.02927 -0.000589 0.001382 -0.031013
8.23243 1.56423 0.03071 0.000253 -0.001401 -0.005655
6.84787 3.96470 0.03108 0.003339 -0.003293 -0.021990
5.45991 1.56398 0.02980 0.005165 0.000664 -0.009635
4.07459 3.96432 0.02841 -0.000116 -0.001122 -0.026617
12.38905 7.16292 2.32070 -0.001339 0.000555 -0.003910
11.00278 4.76153 2.32341 0.015255 -0.001806 -0.016052
9.61930 7.16387 2.32303 0.010251 0.000551 -0.008725
13.77640 4.76190 2.32017 -0.000990 -0.000973 -0.016292
11.00465 9.56333 2.32247 0.003310 -0.003844 0.005158
4.07901 2.36403 2.32686 0.000846 -0.003714 -0.007459
8.23484 9.56478 2.31700 0.007895 0.009091 -0.012842
12.39497 2.36356 2.32798 -0.000476 -0.002413 -0.000826
8.23315 4.76147 2.32499 0.001696 -0.004409 -0.032413
6.84700 7.16152 2.32291 -0.004319 0.002081 -0.024914
5.46113 4.76109 2.31877 -0.006907 -0.002050 -0.033031
15.16167 7.16105 2.32106 -0.000914 -0.001626 -0.008940
9.61903 2.36232 2.32592 0.002459 -0.011062 -0.007143
13.77502 9.56498 2.32638 0.000445 -0.006880 0.001425
6.84676 2.36244 2.32667 0.000847 -0.005272 -0.009669
16.54843 9.56000 2.33093 -0.002468 0.002264 0.006011
5.46383 3.15588 4.58005 -0.023554 -0.013430 -0.040718
4.07172 5.55762 4.56290 -0.007064 -0.001130 -0.030246
2.68854 3.15574 4.58464 -0.007265 -0.001978 -0.011408
12.38317 5.55453 4.57284 0.011311 0.001585 0.010544
6.84970 0.76020 4.58632 -0.014356 -0.017222 0.002092
11.00443 7.95788 4.57939 0.001197 -0.000163 0.014177
4.07553 0.75601 4.57935 -0.000681 0.006842 0.014116
13.77585 7.96523 4.57395 0.001257 -0.000911 0.012736
9.62014 5.55118 4.58181 0.023097 0.023480 -0.055915
8.24181 3.15097 4.58220 0.003236 -0.009077 -0.064249
6.85275 5.55616 4.56747 -0.012848 0.020345 -0.069677
11.00444 3.15357 4.58257 0.038283 -0.027517 -0.017333
8.23296 7.96644 4.57039 0.002076 0.051440 -0.040561
1.30220 0.75827 4.58041 0.006498 0.001662 0.024970
5.46159 7.96061 4.58292 -0.000562 0.008352 -0.012102
9.61818 0.75943 4.58778 0.013021 -0.018378 0.010783
6.84969 3.93513 6.83534 -0.007442 0.025866 -0.084734
5.45845 1.53966 6.88301 -0.004544 0.009591 0.005762
4.05491 3.94511 6.85016 -0.011817 0.015283 -0.027539
8.23560 1.54664 6.90029 -0.003572 -0.000217 -0.073027
5.46686 6.36488 6.82957 -0.014007 0.017863 -0.055323
15.15625 8.75890 6.88660 0.006616 -0.015466 0.001785
13.75318 6.36474 6.84371 0.011600 -0.003830 -0.013187
12.38610 8.75652 6.88086 0.002268 -0.011295 0.010709
2.68435 1.54342 6.88063 -0.004511 0.011679 0.007838
12.37892 3.95086 6.88229 0.033195 0.004558 -0.005732
11.00299 1.54941 6.88488 0.007718 -0.006394 0.017338
9.63202 3.94316 6.88453 0.013878 0.023106 -0.155926
9.62044 8.75468 6.88085 0.006793 0.030186 0.000520
8.25436 6.37951 6.84554 0.000517 0.009547 -0.057746
6.85159 8.76001 6.88372 -0.005560 0.013363 -0.005125
11.00043 6.34959 6.88464 0.028423 0.031512 -0.003121
8.21672 3.82928 9.62423 0.297736 0.118505 -0.649809
8.21905 5.50643 8.89644 0.019139 -0.353286 -0.260462
5.55042 4.76515 9.48272 0.101713 0.026581 0.135489
4.74760 6.10165 9.43709 -0.070123 0.112530 0.147593
7.66672 4.75917 9.29251 -0.244238 0.247478 -0.200607
4.71098 5.16226 9.18390 -0.237413 -0.087943 0.115804
8.50410 3.35279 10.86090 -0.609830 0.800932 0.689929
6.37810 4.52778 11.59054 -0.437158 -0.146081 0.253121
7.77174 4.67145 11.24237 1.051434 -0.876222 0.857180
-----------------------------------------------------------------------------------
total drift: -0.000430 0.000080 -0.013554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9063924329 eV
energy without entropy= -453.9050811200 energy(sigma->0) = -453.90595533
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.201 7.791
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.202 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 7.201 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.197 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 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.839
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.196 7.835
30 0.366 0.274 7.196 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.274 7.195 7.835
33 0.366 0.276 7.194 7.837
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.836
38 0.365 0.272 7.199 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.274 7.199 7.839
42 0.366 0.275 7.199 7.840
43 0.367 0.275 7.200 7.843
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.221 7.806
50 0.375 0.213 7.206 7.795
51 0.363 0.212 7.212 7.787
52 0.375 0.213 7.205 7.794
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 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.202 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.201 7.795
62 0.384 0.225 7.221 7.830
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.028 0.814 0.367 2.208
66 1.123 0.635 0.328 2.085
67 1.170 0.648 0.355 2.173
68 1.177 0.634 0.354 2.164
69 0.152 0.633 0.000 0.785
70 0.147 0.640 0.000 0.787
71 0.154 0.623 0.000 0.777
72 0.154 0.626 0.000 0.780
73 0.527 0.680 0.099 1.306
--------------------------------------------------
tot 29.33 21.57 462.38 513.28
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.01 -0.01
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): 5414.793
User time (sec): 4328.188
System time (sec): 1086.605
Elapsed time (sec): 5419.169
Maximum memory used (kb): 213952.
Average memory used (kb): N/A
Minor page faults: 446739
Major page faults: 6
Voluntary context switches: 3141