./iterations/neb0_image03_iter49_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 2024.09.21 22:46:22
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 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 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 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.78 16 2.78 28 2.80 17 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 2.78 27 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 12 2.77 16 2.77 27 2.78 25 2.79
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 22 2.80 21 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 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 29 2.77 24 2.77 19 2.77 17 2.77
44 2.78 7 2.79 5 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 38 2.77 21 2.77 18 2.77 23 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.78
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 23 2.77 37 2.77 19 2.77 22 2.77 31 2.77
38 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.74 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.78 15 2.80 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.74 22 2.77 24 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.77
22 2.77 6 2.79 8 2.80 5 2.80
25 0.495 0.495 0.080- 43 2.74 41 2.76 18 2.77 42 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.77 33 2.77 31 2.77 20 2.77 26 2.77 28 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 26 2.77 17 2.77 20 2.77 30 2.77 47 2.77
27 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.74 44 2.76 31 2.77 25 2.77 30 2.77 32 2.77 18 2.77 24 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 25 2.77 22 2.77 21 2.77 27 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.994 0.996 0.080- 47 2.76 48 2.76 46 2.76 28 2.77 26 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.74 22 2.74 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
43 2.78 51 2.79 42 2.79 50 2.83
34 0.077 0.579 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78
43 2.78 47 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 38 2.77 34 2.77 35 2.77
44 2.77 40 2.78 64 2.81 58 2.82
37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 31 2.77
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 41 2.77 37 2.77 17 2.77 40 2.77 36 2.77 21 2.77 45 2.77
39 2.77 56 2.80 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 46 2.77 22 2.77 35 2.77 38 2.77
23 2.77 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.76 38 2.77 42 2.78 43 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 49 2.78 47 2.78 41 2.78 34 2.78 53 2.78
33 2.78 45 2.79 42 2.79 62 2.79
44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 23 2.74 39 2.75 46 2.75 62 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.83
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 40 2.77 45 2.77 26 2.77 28 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 43 2.78 52 2.78 53 2.79 51 2.79 60 2.80
62 2.84
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.80 39 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80
53 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 48 2.79 60 2.79 37 2.79
42 2.81
53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.81
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.79 39 2.81
35 2.82
58 0.911 0.412 0.237- 60 2.74 51 2.75 64 2.77 55 2.77 59 2.77 57 2.77 44 2.80 35 2.81
36 2.82
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.74 44 2.76 59 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.78 64 2.78 39 2.80 38 2.81
45 2.82
62 0.412 0.666 0.234- 66 2.15 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.84
63 0.161 0.913 0.237- 57 2.75 59 2.76 62 2.76 53 2.77 61 2.78 54 2.78 46 2.80 47 2.81
45 2.83
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.422 0.332- 69 1.04 71 1.47 66 1.68 73 1.89
66 0.464 0.569 0.301- 69 0.99 65 1.68 62 2.15
67 0.250 0.500 0.328- 70 0.99 68 1.57
68 0.107 0.641 0.327- 70 0.97 67 1.57
69 0.445 0.503 0.318- 66 0.99 65 1.04
70 0.152 0.543 0.318- 68 0.97 67 0.99
71 0.586 0.341 0.375- 65 1.47
72 0.351 0.456 0.402-
73 0.469 0.475 0.393- 65 1.89
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)
0.660678660 0.662979060 0.000846940
0.411007810 0.912941470 0.000660460
0.410983780 0.663116130 0.000913840
0.160796630 0.912948270 0.001005450
0.910675000 0.413006770 0.000944280
0.911104490 0.162746850 0.001274100
0.660898960 0.412964920 0.000997710
0.161014990 0.163059260 0.000910370
0.910778460 0.913022980 0.001153320
0.910494810 0.663113020 0.000717470
0.660710360 0.912973820 0.000845050
0.160943430 0.663022640 0.000755530
0.660885310 0.162838480 0.001084730
0.411215770 0.412733550 0.000940230
0.410926940 0.162741410 0.000953080
0.160930320 0.412736140 0.000759180
0.744207960 0.745937110 0.079812150
0.744515790 0.495637270 0.079902020
0.494688420 0.745951440 0.079841090
0.994254000 0.495770210 0.079570760
0.494647240 0.995787620 0.079991500
0.244906830 0.245805050 0.079979260
0.244672030 0.996134270 0.079663350
0.994669070 0.245727730 0.080067860
0.494944610 0.495400300 0.079795750
0.244425380 0.745800730 0.079710260
0.244535330 0.495551650 0.079351700
0.994346090 0.745816670 0.079744950
0.744610320 0.245581740 0.080094430
0.744234710 0.995990070 0.080130100
0.494857840 0.245621120 0.080046280
0.994477270 0.995643980 0.080374200
0.328152450 0.327857270 0.157046580
0.077447340 0.578547280 0.156503720
0.077427190 0.328182550 0.157446680
0.827580810 0.578375930 0.157414710
0.577881820 0.078608500 0.157941790
0.578057200 0.828685060 0.157758840
0.327968950 0.078804990 0.157773250
0.827520670 0.829570190 0.157535440
0.578933060 0.578474240 0.157162530
0.579852470 0.327539780 0.157282910
0.328093220 0.579071460 0.156289480
0.829449100 0.327405590 0.157619190
0.326837710 0.831267550 0.156838670
0.078063510 0.078759120 0.157954400
0.077706740 0.829360960 0.157673420
0.828515660 0.078395890 0.158091650
0.411506870 0.410382480 0.233853290
0.411776280 0.160410180 0.237299310
0.159618950 0.410432740 0.235120150
0.662216920 0.160545580 0.236757460
0.160932700 0.662794580 0.234511660
0.911123830 0.911666710 0.237366010
0.909017840 0.662679630 0.235444130
0.661044620 0.911731640 0.237186240
0.161208400 0.160991940 0.237121910
0.911158860 0.411521520 0.237095620
0.911742580 0.161094190 0.237450030
0.664071680 0.411069750 0.235254510
0.411370510 0.912929160 0.237055690
0.411680630 0.666021500 0.234236850
0.161100810 0.912835550 0.237211720
0.661617370 0.661963610 0.237210780
0.534892740 0.421691070 0.332411400
0.463688790 0.569262670 0.301056490
0.250366950 0.500354650 0.328370740
0.106747820 0.640695110 0.326951540
0.444555360 0.502633510 0.317735010
0.152364620 0.542917240 0.317997180
0.585851850 0.340786400 0.375158120
0.350640390 0.455827270 0.401510390
0.469340270 0.475072690 0.393244460
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)
0.66067866 0.66297906 0.00084694
0.41100781 0.91294147 0.00066046
0.41098378 0.66311613 0.00091384
0.16079663 0.91294827 0.00100545
0.91067500 0.41300677 0.00094428
0.91110449 0.16274685 0.00127410
0.66089896 0.41296492 0.00099771
0.16101499 0.16305926 0.00091037
0.91077846 0.91302298 0.00115332
0.91049481 0.66311302 0.00071747
0.66071036 0.91297382 0.00084505
0.16094343 0.66302264 0.00075553
0.66088531 0.16283848 0.00108473
0.41121577 0.41273355 0.00094023
0.41092694 0.16274141 0.00095308
0.16093032 0.41273614 0.00075918
0.74420796 0.74593711 0.07981215
0.74451579 0.49563727 0.07990202
0.49468842 0.74595144 0.07984109
0.99425400 0.49577021 0.07957076
0.49464724 0.99578762 0.07999150
0.24490683 0.24580505 0.07997926
0.24467203 0.99613427 0.07966335
0.99466907 0.24572773 0.08006786
0.49494461 0.49540030 0.07979575
0.24442538 0.74580073 0.07971026
0.24453533 0.49555165 0.07935170
0.99434609 0.74581667 0.07974495
0.74461032 0.24558174 0.08009443
0.74423471 0.99599007 0.08013010
0.49485784 0.24562112 0.08004628
0.99447727 0.99564398 0.08037420
0.32815245 0.32785727 0.15704658
0.07744734 0.57854728 0.15650372
0.07742719 0.32818255 0.15744668
0.82758081 0.57837593 0.15741471
0.57788182 0.07860850 0.15794179
0.57805720 0.82868506 0.15775884
0.32796895 0.07880499 0.15777325
0.82752067 0.82957019 0.15753544
0.57893306 0.57847424 0.15716253
0.57985247 0.32753978 0.15728291
0.32809322 0.57907146 0.15628948
0.82944910 0.32740559 0.15761919
0.32683771 0.83126755 0.15683867
0.07806351 0.07875912 0.15795440
0.07770674 0.82936096 0.15767342
0.82851566 0.07839589 0.15809165
0.41150687 0.41038248 0.23385329
0.41177628 0.16041018 0.23729931
0.15961895 0.41043274 0.23512015
0.66221692 0.16054558 0.23675746
0.16093270 0.66279458 0.23451166
0.91112383 0.91166671 0.23736601
0.90901784 0.66267963 0.23544413
0.66104462 0.91173164 0.23718624
0.16120840 0.16099194 0.23712191
0.91115886 0.41152152 0.23709562
0.91174258 0.16109419 0.23745003
0.66407168 0.41106975 0.23525451
0.41137051 0.91292916 0.23705569
0.41168063 0.66602150 0.23423685
0.16110081 0.91283555 0.23721172
0.66161737 0.66196361 0.23721078
0.53489274 0.42169107 0.33241140
0.46368879 0.56926267 0.30105649
0.25036695 0.50035465 0.32837074
0.10674782 0.64069511 0.32695154
0.44455536 0.50263351 0.31773501
0.15236462 0.54291724 0.31799718
0.58585185 0.34078640 0.37515812
0.35064039 0.45582727 0.40151039
0.46934027 0.47507269 0.39324446
position of ions in cartesian coordinates (Angst):
11.00006840 6.36561760 0.02460565
9.61764681 8.76564079 0.01918796
8.23248630 6.36693369 0.02654926
6.84361840 8.76570608 0.02921075
12.38604389 3.96549955 0.02743361
11.00350244 1.56261981 0.03701568
9.61657015 3.96509773 0.02898588
2.68906768 1.56561943 0.02644844
15.15900542 8.76642341 0.03350673
13.77049745 6.36690383 0.02084423
12.38625312 8.76595140 0.02455074
5.45979592 6.36603604 0.02194997
8.22985559 1.56349960 0.03151402
6.84707523 3.96287622 0.02731595
5.45805426 1.56256758 0.02768927
4.07220006 3.96290109 0.02205601
12.38602306 7.16214234 2.31873545
11.00191148 4.75887931 2.32134639
9.61970454 7.16227993 2.31957623
13.77147076 4.76015574 2.31172249
11.00420216 9.56109112 2.32394600
4.07786513 2.36010614 2.32359040
8.23467387 9.56441949 2.31441245
12.38997481 2.35936375 2.32616444
8.23362736 4.75660403 2.31825899
6.84422801 7.16083289 2.31577530
5.45820395 4.75805723 2.30535827
15.15861161 7.16098593 2.31678313
9.61678939 2.35796203 2.32693636
13.77247553 9.56303495 2.32797266
6.84802715 2.35834013 2.32553749
16.54497100 9.55971196 2.33506436
5.45565323 3.14793353 4.56258192
4.06579832 5.55494279 4.54681052
2.67769075 3.15105671 4.57420579
12.38150254 5.55329757 4.57327698
6.84267965 0.75476238 4.58858993
11.00263541 7.95664980 4.58327479
4.07301012 0.75664898 4.58369343
13.77331840 7.96514841 4.57678448
9.62531500 5.55424149 4.56595054
8.24446597 3.14488513 4.56944787
6.84758967 5.55997572 4.54058634
11.01097474 3.14359670 4.57921762
8.23170618 7.98144567 4.55654163
1.30207944 0.75620856 4.58895628
5.45904717 7.96313948 4.58079313
9.62025315 0.75272099 4.59294372
6.83726959 3.94030234 6.79400209
5.45454775 1.54018419 6.89411728
4.04489225 3.94078491 6.83080742
8.23190844 1.54148424 6.87837523
5.45841272 6.36384631 6.81312932
15.15531609 8.75340114 6.89605507
13.75171995 6.36274262 6.84021983
12.38307306 8.75402456 6.89083232
2.67975191 1.54576998 6.88896338
12.38317499 3.95123887 6.88819959
11.00141545 1.54675174 6.89849606
9.64124000 3.94690118 6.83471091
9.62159979 8.76552260 6.88703953
8.25631798 6.39482970 6.80514543
6.84636596 8.76462380 6.89157258
11.00484669 6.35586772 6.89154527
8.26792487 4.04888218 9.65735289
8.29654954 5.46579627 8.74641713
5.54948371 4.80417340 9.53996197
4.73516313 6.15165745 9.49873079
7.71506377 4.82605396 9.23096836
4.69888533 5.21283966 9.23858503
8.38441245 3.27207304 10.89924820
6.41436995 4.37664214 11.66484520
7.83706955 4.56142774 11.42470000
--------------------------------------------------------------------------------------------------------
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 4613 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4228890E+04 (-0.2538859E+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 -0.000336 electrons x Angstroem
Tr[quadrupol] -14419.545835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845607
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404582.65672069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19693343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00441757
eigenvalues EBANDS = 2470.70491530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.88972143 eV
energy without entropy = 4228.88530386 energy(sigma->0) = 4228.88824891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4332157E+04 (-0.3931658E+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 -0.000336 electrons x Angstroem
Tr[quadrupol] -14419.545835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845607
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404582.65672069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19693343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00339152
eigenvalues EBANDS = -1861.44421408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.26721704 eV
energy without entropy = -103.26382552 energy(sigma->0) = -103.26608654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3231535E+03 (-0.3021546E+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 -0.000336 electrons x Angstroem
Tr[quadrupol] -14419.545835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845607
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404582.65672069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19693343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01059289
eigenvalues EBANDS = -2184.61165773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.42067628 eV
energy without entropy = -426.43126917 energy(sigma->0) = -426.42420724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8534988E+01 (-0.8434180E+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 -0.000336 electrons x Angstroem
Tr[quadrupol] -14419.545835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845607
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404582.65672069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19693343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107655
eigenvalues EBANDS = -2193.14712949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95566438 eV
energy without entropy = -434.96674093 energy(sigma->0) = -434.95935657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2973541E+00 (-0.2965019E+00)
number of electron 674.0000009 magnetization 69.8710375
augmentation part 188.3237911 magnetization 53.6443756
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14419.545835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99331E+01 rms(broyden)= 0.99328E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845607
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404582.65672069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19693343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01134294
eigenvalues EBANDS = -2193.44475002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25301852 eV
energy without entropy = -435.26436146 energy(sigma->0) = -435.25679950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4747772E+02 (-0.1111551E+02)
number of electron 674.0000010 magnetization 67.2950654
augmentation part 199.4422995 magnetization 50.1027175
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.838150 electrons x Angstroem
Tr[quadrupol] -14406.374430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020552 eV
added-field ion interaction 7.109391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73830E+01 rms(broyden)= 0.73824E+01
rms(prec ) = 0.79476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.74113127
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -403745.94144973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.92693191
PAW double counting = 52048.09107650 -50340.16824231
entropy T*S EENTRO = 0.00187874
eigenvalues EBANDS = -2904.55642295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.77530052 eV
energy without entropy = -387.77717926 energy(sigma->0) = -387.77592677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.4236100E+03 (-0.4528198E+02)
number of electron 674.0000009 magnetization 65.8548756
augmentation part 181.6497700 magnetization 45.6310515
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.570247 electrons x Angstroem
Tr[quadrupol] -14424.309376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.262909 eV
added-field ion interaction -114.540123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15286E+02 rms(broyden)= 0.15286E+02
rms(prec ) = 0.20476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
1.0191 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.84926072
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404537.46680223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.39615864
PAW double counting = 55779.50847374 -54102.91767057
entropy T*S EENTRO = -0.00180909
eigenvalues EBANDS = -2372.88275408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811.38534683 eV
energy without entropy = -811.38353774 energy(sigma->0) = -811.38474380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.3169821E+03 (-0.1043765E+02)
number of electron 674.0000010 magnetization 62.9137425
augmentation part 195.4754226 magnetization 51.1417582
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.452793 electrons x Angstroem
Tr[quadrupol] -14423.638789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061747 eV
added-field ion interaction 38.330588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90521E+01 rms(broyden)= 0.90518E+01
rms(prec ) = 0.10126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.3642 0.3227 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.92113396
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404363.18601074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.22424404
PAW double counting = 57709.09458114 -56056.35054828
entropy T*S EENTRO = -0.00874593
eigenvalues EBANDS = -2360.22766228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.40321203 eV
energy without entropy = -494.39446611 energy(sigma->0) = -494.40029672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.5871279E+02 (-0.6730901E+01)
number of electron 674.0000010 magnetization 60.1330675
augmentation part 199.2619645 magnetization 50.0608517
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.156965 electrons x Angstroem
Tr[quadrupol] -14403.362114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039161 eV
added-field ion interaction -37.429360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64012E+01 rms(broyden)= 0.64009E+01
rms(prec ) = 0.88621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.6935 0.6743 0.3561 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.18377194
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -403740.61617357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.38305250
PAW double counting = 60574.68905188 -58953.00598210
entropy T*S EENTRO = -0.00717757
eigenvalues EBANDS = -2822.44676507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.69042594 eV
energy without entropy = -435.68324838 energy(sigma->0) = -435.68803342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.6607460E+02 (-0.3539289E+01)
number of electron 674.0000010 magnetization 57.7592335
augmentation part 199.9240402 magnetization 42.6420389
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.695806 electrons x Angstroem
Tr[quadrupol] -14430.826066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084132 eV
added-field ion interaction -54.861597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22642E+01 rms(broyden)= 0.22640E+01
rms(prec ) = 0.28389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
1.8639 0.6699 0.6699 0.3343 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.70656325
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404385.96848662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.37988276
PAW double counting = 61026.52468392 -59399.44245812
entropy T*S EENTRO = -0.03328023
eigenvalues EBANDS = -2103.91252356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.61582257 eV
energy without entropy = -369.58254233 energy(sigma->0) = -369.60472916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.4448631E+01 (-0.1343124E+01)
number of electron 674.0000010 magnetization 56.2603579
augmentation part 201.3401406 magnetization 39.3196591
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.139122 electrons x Angstroem
Tr[quadrupol] -14428.454298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction -4.915887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31480E+01 rms(broyden)= 0.31474E+01
rms(prec ) = 0.39416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
2.1412 0.6833 0.5251 0.5251 0.3072 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73583977
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404268.21198848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57646382
PAW double counting = 61696.61516393 -60075.28062639
entropy T*S EENTRO = 0.00270667
eigenvalues EBANDS = -2268.63180855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.06445320 eV
energy without entropy = -374.06715986 energy(sigma->0) = -374.06535542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.2909992E+01 (-0.3607400E+00)
number of electron 674.0000010 magnetization 54.9365118
augmentation part 201.0899971 magnetization 38.2962737
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.217789 electrons x Angstroem
Tr[quadrupol] -14425.937855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction 8.995193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18180E+01 rms(broyden)= 0.18179E+01
rms(prec ) = 0.22261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.1357 0.6010 0.6010 0.1209 0.5429 0.5316 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.64609835
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404224.88045167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.81180511
PAW double counting = 62249.58361338 -60633.52771165
entropy T*S EENTRO = 0.00146725
eigenvalues EBANDS = -2316.91907777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.15446096 eV
energy without entropy = -371.15592820 energy(sigma->0) = -371.15495004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) :-0.2827030E+01 (-0.2194234E+00)
number of electron 674.0000010 magnetization 53.6791952
augmentation part 200.9877707 magnetization 38.2535787
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.232151 electrons x Angstroem
Tr[quadrupol] -14421.523152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction 8.895721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14848E+01 rms(broyden)= 0.14847E+01
rms(prec ) = 0.15809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6729
2.0568 0.6908 0.6908 0.6268 0.6268 0.1209 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.54643709
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404148.62036183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05913217
PAW double counting = 62280.91310352 -60664.89075036
entropy T*S EENTRO = -0.00638103
eigenvalues EBANDS = -2393.11246639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.98149078 eV
energy without entropy = -373.97510975 energy(sigma->0) = -373.97936377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.3627386E+01 (-0.1097313E+00)
number of electron 674.0000010 magnetization 52.6197947
augmentation part 200.8887216 magnetization 36.4598299
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.257758 electrons x Angstroem
Tr[quadrupol] -14419.312391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001944 eV
added-field ion interaction 6.800705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11226E+01 rms(broyden)= 0.11226E+01
rms(prec ) = 0.12213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.0297 0.8783 0.8783 0.5071 0.5071 0.4571 0.1209 0.3204 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45105349
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404112.72998365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07985702
PAW double counting = 62107.19897101 -60488.53736018
entropy T*S EENTRO = -0.00467192
eigenvalues EBANDS = -2430.19653885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60887704 eV
energy without entropy = -377.60420511 energy(sigma->0) = -377.60731973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.2890847E+01 (-0.7573959E-01)
number of electron 674.0000010 magnetization 48.8438504
augmentation part 200.7384030 magnetization 33.1801619
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.327872 electrons x Angstroem
Tr[quadrupol] -14419.320990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003145 eV
added-field ion interaction 6.694085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93935E+00 rms(broyden)= 0.93933E+00
rms(prec ) = 0.98539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.0720 1.2722 1.2722 0.5502 0.5502 0.6705 0.1209 0.3246 0.3040 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.34323209
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404120.77773189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.94646421
PAW double counting = 62041.05660769 -60420.87705454
entropy T*S EENTRO = -0.00550949
eigenvalues EBANDS = -2424.31552837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.49972427 eV
energy without entropy = -380.49421478 energy(sigma->0) = -380.49788777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.8255189E+01 (-0.2286514E+00)
number of electron 674.0000010 magnetization 46.7274826
augmentation part 200.5145342 magnetization 32.0380200
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.490093 electrons x Angstroem
Tr[quadrupol] -14417.974385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007027 eV
added-field ion interaction 24.628701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10225E+01 rms(broyden)= 0.10225E+01
rms(prec ) = 0.11115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.1207 1.2770 1.2770 0.7873 0.5742 0.5742 0.4275 0.1209 0.3054 0.2797
0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.27396631
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404095.45447741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30584718
PAW double counting = 62137.16997529 -60516.80323662
entropy T*S EENTRO = -0.00242959
eigenvalues EBANDS = -2470.37435398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75491278 eV
energy without entropy = -388.75248319 energy(sigma->0) = -388.75410292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.1973910E+01 (-0.8578446E-01)
number of electron 674.0000010 magnetization 45.0502961
augmentation part 200.4691830 magnetization 30.6890180
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.535756 electrons x Angstroem
Tr[quadrupol] -14417.120833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008397 eV
added-field ion interaction 31.718938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83001E+00 rms(broyden)= 0.82999E+00
rms(prec ) = 0.93199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.0389 1.5453 1.0865 1.0865 0.5859 0.5859 0.5834 0.1209 0.3129 0.3129
0.2538 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.36283314
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404078.45542046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.19604837
PAW double counting = 62149.26249422 -60528.86670463
entropy T*S EENTRO = -0.00808207
eigenvalues EBANDS = -2495.34978728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.72882266 eV
energy without entropy = -390.72074058 energy(sigma->0) = -390.72612863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.2420991E+01 (-0.4477111E-01)
number of electron 674.0000010 magnetization 43.2406393
augmentation part 200.3924306 magnetization 29.4474781
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.543220 electrons x Angstroem
Tr[quadrupol] -14417.320637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008633 eV
added-field ion interaction 33.781621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70862E+00 rms(broyden)= 0.70862E+00
rms(prec ) = 0.77671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
2.0279 2.0279 1.0433 1.0433 0.5773 0.5773 0.6377 0.4767 0.1209 0.3207
0.3259 0.2292 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.42528050
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404086.04428420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.48840354
PAW double counting = 62058.30138204 -60437.08551682
entropy T*S EENTRO = -0.01091586
eigenvalues EBANDS = -2491.35395907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14981382 eV
energy without entropy = -393.13889797 energy(sigma->0) = -393.14617520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.2576194E+01 (-0.4849298E-01)
number of electron 674.0000010 magnetization 38.4125742
augmentation part 200.3511356 magnetization 25.3539379
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.532636 electrons x Angstroem
Tr[quadrupol] -14417.328210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008300 eV
added-field ion interaction 31.534231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68531E+00 rms(broyden)= 0.68531E+00
rms(prec ) = 0.74341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.4769 2.4769 1.1961 1.1961 0.8007 0.5684 0.5684 0.6309 0.1209 0.3188
0.3188 0.2589 0.2196 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.17822396
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404090.77762497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.72227699
PAW double counting = 61961.12835189 -60339.12105514
entropy T*S EENTRO = -0.01575840
eigenvalues EBANDS = -2485.97021807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72600769 eV
energy without entropy = -395.71024928 energy(sigma->0) = -395.72075489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12650
total energy-change (2. order) :-0.4662052E+01 (-0.1800791E+00)
number of electron 674.0000010 magnetization 33.7501180
augmentation part 200.3089013 magnetization 22.3383901
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.482008 electrons x Angstroem
Tr[quadrupol] -14417.705171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006797 eV
added-field ion interaction 28.536858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60239E+00 rms(broyden)= 0.60238E+00
rms(prec ) = 0.64808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
3.2652 2.4660 1.3309 1.3309 0.5705 0.5705 0.7229 0.7229 0.4377 0.1209
0.3236 0.3111 0.2610 0.1988 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.18235370
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404104.73507490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.57995951
PAW double counting = 61807.81424380 -60184.75506692
entropy T*S EENTRO = -0.01616503
eigenvalues EBANDS = -2471.58810545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.38805926 eV
energy without entropy = -400.37189423 energy(sigma->0) = -400.38267092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12489
total energy-change (2. order) :-0.4289117E+01 (-0.1384126E+00)
number of electron 674.0000010 magnetization 26.5681333
augmentation part 200.1703833 magnetization 16.6440873
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.393523 electrons x Angstroem
Tr[quadrupol] -14418.458680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004531 eV
added-field ion interaction 19.775787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49607E+00 rms(broyden)= 0.49606E+00
rms(prec ) = 0.52620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
5.2532 2.2098 1.4850 1.4850 0.8069 0.8069 0.5732 0.5732 0.5708 0.1209
0.3432 0.3168 0.3168 0.2468 0.1983 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.42354856
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404129.54587718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.37127902
PAW double counting = 61714.17285457 -60090.40981636
entropy T*S EENTRO = -0.01324571
eigenvalues EBANDS = -2439.80571555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67717660 eV
energy without entropy = -404.66393088 energy(sigma->0) = -404.67276136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13241
total energy-change (2. order) :-0.5198621E+01 (-0.2487757E+00)
number of electron 674.0000010 magnetization 24.0221813
augmentation part 199.9289558 magnetization 16.9617391
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.170669 electrons x Angstroem
Tr[quadrupol] -14420.862225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction 7.049020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49312E+00 rms(broyden)= 0.49310E+00
rms(prec ) = 0.50791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
5.7984 2.2389 1.5251 1.5251 0.7888 0.7888 0.5734 0.5734 0.4804 0.4804
0.1209 0.3219 0.3067 0.2487 0.2487 0.1999 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70046038
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404182.66527409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36319221
PAW double counting = 61621.27385303 -59997.01473610
entropy T*S EENTRO = -0.02478009
eigenvalues EBANDS = -2375.63830931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87579793 eV
energy without entropy = -409.85101784 energy(sigma->0) = -409.86753790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.1502469E+01 (-0.3246431E-01)
number of electron 674.0000010 magnetization 23.2066061
augmentation part 199.8821467 magnetization 17.3213739
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056891 electrons x Angstroem
Tr[quadrupol] -14421.955865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.179993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49377E+00 rms(broyden)= 0.49377E+00
rms(prec ) = 0.50513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
5.8576 2.2485 1.5302 1.5302 0.7805 0.7805 0.5734 0.5734 0.4802 0.4802
0.1209 0.3222 0.3068 0.2415 0.2415 0.2027 0.2027 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83219043
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404200.16517841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09360071
PAW double counting = 61579.37869596 -59955.05324460
entropy T*S EENTRO = -0.02825029
eigenvalues EBANDS = -2353.56587700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37826716 eV
energy without entropy = -411.35001686 energy(sigma->0) = -411.36885039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.3602182E+00 (-0.5245259E-02)
number of electron 674.0000010 magnetization 24.0451409
augmentation part 199.8767518 magnetization 18.5741258
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017090 electrons x Angstroem
Tr[quadrupol] -14422.326511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.603877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49242E+00 rms(broyden)= 0.49241E+00
rms(prec ) = 0.50261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
5.7204 2.2245 1.5168 1.5168 0.5073 0.8030 0.8030 0.5728 0.5728 0.5295
0.5295 0.1209 0.3219 0.2976 0.2976 0.2518 0.2056 0.2001 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25616116
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404205.27148559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79185471
PAW double counting = 61562.05002546 -59937.69004244
entropy T*S EENTRO = -0.02859176
eigenvalues EBANDS = -2346.97620296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73848537 eV
energy without entropy = -411.70989361 energy(sigma->0) = -411.72895478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.2841948E+00 (-0.2193120E-02)
number of electron 674.0000010 magnetization 26.4760512
augmentation part 199.8892128 magnetization 20.5356941
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.050269 electrons x Angstroem
Tr[quadrupol] -14421.958846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.776244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48228E+00 rms(broyden)= 0.48228E+00
rms(prec ) = 0.49307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
5.7084 1.8550 2.2119 1.5039 1.5039 0.8388 0.8388 0.5717 0.5717 0.6417
0.6417 0.1209 0.3439 0.3439 0.3080 0.3080 0.2481 0.2068 0.1987 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42846233
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404200.19058903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03028617
PAW double counting = 61579.82732724 -59955.52484337
entropy T*S EENTRO = -0.02873424
eigenvalues EBANDS = -2353.12599571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45429057 eV
energy without entropy = -411.42555633 energy(sigma->0) = -411.44471249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) : 0.5105983E+00 (-0.9778677E-02)
number of electron 674.0000010 magnetization 29.0638402
augmentation part 199.9396262 magnetization 21.6244016
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.101230 electrons x Angstroem
Tr[quadrupol] -14421.144082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 3.274927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44956E+00 rms(broyden)= 0.44955E+00
rms(prec ) = 0.46058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
6.2071 3.4422 2.1968 1.5353 1.5353 0.9260 0.9260 0.5717 0.5717 0.7019
0.7019 0.5205 0.1209 0.3431 0.3144 0.3144 0.2807 0.2482 0.2068 0.1987
0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92691989
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404188.00246371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56228785
PAW double counting = 61605.27695755 -59981.01333183
entropy T*S EENTRO = -0.02091018
eigenvalues EBANDS = -2366.80294785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94369224 eV
energy without entropy = -410.92278206 energy(sigma->0) = -410.93672218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12837
total energy-change (2. order) :-0.1891765E+00 (-0.1314623E-01)
number of electron 674.0000010 magnetization 33.8609103
augmentation part 199.9597674 magnetization 25.1372582
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.106671 electrons x Angstroem
Tr[quadrupol] -14420.880854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 3.450943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50643E+00 rms(broyden)= 0.50642E+00
rms(prec ) = 0.51639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
6.2063 5.3945 2.2177 1.5698 1.5698 0.9965 0.9965 0.5719 0.5719 0.7269
0.7269 0.5613 0.1209 0.3597 0.3211 0.3102 0.2927 0.2498 0.1986 0.2067
0.2283 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10290283
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404185.38000337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68111104
PAW double counting = 61613.60061583 -59989.33416935
entropy T*S EENTRO = -0.00941135
eigenvalues EBANDS = -2369.92371037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13286870 eV
energy without entropy = -411.12345735 energy(sigma->0) = -411.12973158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13111
total energy-change (2. order) : 0.4580675E+00 (-0.1603166E-01)
number of electron 674.0000010 magnetization 30.2540036
augmentation part 199.9626038 magnetization 20.2032402
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.150254 electrons x Angstroem
Tr[quadrupol] -14420.032765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction 4.860921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68064E+00 rms(broyden)= 0.68063E+00
rms(prec ) = 0.68741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
6.7345 3.8610 2.1644 1.5856 1.5856 0.9967 0.9967 0.5719 0.5719 0.7324
0.7324 0.5762 0.3281 0.1209 0.3568 0.3211 0.3068 0.3014 0.2494 0.2350
0.2067 0.1987 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51255258
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404175.45238062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55067748
PAW double counting = 61651.03917471 -60026.86952147
entropy T*S EENTRO = -0.00466311
eigenvalues EBANDS = -2381.58043681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67480119 eV
energy without entropy = -410.67013808 energy(sigma->0) = -410.67324682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.7802723E+00 (-0.8450104E-02)
number of electron 674.0000010 magnetization 20.2752132
augmentation part 199.9573531 magnetization 11.0770836
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.066929 electrons x Angstroem
Tr[quadrupol] -14421.176834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 2.165256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59373E+00 rms(broyden)= 0.59373E+00
rms(prec ) = 0.60673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
9.1867 1.7785 1.7785 2.0712 1.7234 1.7234 1.0223 1.0223 0.7373 0.7373
0.5720 0.5720 0.5973 0.1209 0.3843 0.3240 0.3097 0.3097 0.2715 0.2476
0.1987 0.2065 0.2137 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81741704
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404189.97756056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59916083
PAW double counting = 61627.31413399 -60003.20371553
entropy T*S EENTRO = -0.01038011
eigenvalues EBANDS = -2364.12392523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45507352 eV
energy without entropy = -411.44469341 energy(sigma->0) = -411.45161348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15357
total energy-change (2. order) :-0.8325507E+00 (-0.8648334E-01)
number of electron 674.0000010 magnetization 12.6218958
augmentation part 199.9025841 magnetization 7.5031297
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.251778 electrons x Angstroem
Tr[quadrupol] -14425.027305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001855 eV
added-field ion interaction -7.394133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57599E+00 rms(broyden)= 0.57596E+00
rms(prec ) = 0.58337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
13.4874 2.0162 2.0162 2.1286 1.8328 1.8328 1.0452 1.0452 0.5720 0.5720
0.7242 0.7242 0.5598 0.5598 0.1209 0.3453 0.3212 0.3212 0.3033 0.2546
0.2472 0.2068 0.1723 0.1988 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25630510
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404237.13227321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48240256
PAW double counting = 61575.34703072 -59951.74471021
entropy T*S EENTRO = -0.02972935
eigenvalues EBANDS = -2306.59644590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28762425 eV
energy without entropy = -412.25789490 energy(sigma->0) = -412.27771446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) :-0.1164162E+01 (-0.3670412E-01)
number of electron 674.0000010 magnetization 7.1258743
augmentation part 199.8588825 magnetization 5.1330907
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.429612 electrons x Angstroem
Tr[quadrupol] -14426.962567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005400 eV
added-field ion interaction -27.998408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56267E+00 rms(broyden)= 0.56265E+00
rms(prec ) = 0.57052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
15.8525 2.0592 2.0592 2.1058 1.8535 1.8535 1.0358 1.0358 0.5720 0.5720
0.7085 0.7085 0.5537 0.5537 0.4238 0.1209 0.3344 0.3344 0.3094 0.2861
0.2565 0.2450 0.2068 0.1987 0.1722 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.64848470
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404264.92157956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23503492
PAW double counting = 61513.12538597 -59889.71800425
entropy T*S EENTRO = -0.00311377
eigenvalues EBANDS = -2257.94779062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45178656 eV
energy without entropy = -413.44867279 energy(sigma->0) = -413.45074864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.7223201E+00 (-0.1259575E-01)
number of electron 674.0000010 magnetization 6.0197219
augmentation part 199.8922774 magnetization 4.9625113
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.563505 electrons x Angstroem
Tr[quadrupol] -14429.018585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009290 eV
added-field ion interaction -19.911417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36535E+00 rms(broyden)= 0.36535E+00
rms(prec ) = 0.37527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
15.9789 2.0611 2.0611 2.0996 1.8589 1.8589 1.0305 1.0305 0.5720 0.5720
0.7116 0.7116 0.5523 0.5523 0.1209 0.3934 0.3350 0.3350 0.3083 0.2660
0.2660 0.2447 0.2069 0.1986 0.1720 0.1899 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73158535
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404272.13947141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41876377
PAW double counting = 61479.72650946 -59856.57820770
entropy T*S EENTRO = 0.01588268
eigenvalues EBANDS = -2258.47896483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17410664 eV
energy without entropy = -414.18998931 energy(sigma->0) = -414.17940086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2668273E+00 (-0.1281964E-02)
number of electron 674.0000010 magnetization 5.9044825
augmentation part 199.9076087 magnetization 4.9494953
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.583156 electrons x Angstroem
Tr[quadrupol] -14429.507205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009949 eV
added-field ion interaction -11.906169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31103E+00 rms(broyden)= 0.31103E+00
rms(prec ) = 0.32201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
16.1917 2.1355 2.1355 2.0662 1.8795 1.8795 1.0302 1.0302 0.7270 0.7270
0.5721 0.5721 0.5630 0.5630 0.5878 0.5878 0.1209 0.3580 0.3217 0.3217
0.3119 0.2870 0.2529 0.2441 0.2067 0.1987 0.1722 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.73617426
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404269.31540264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11695530
PAW double counting = 61483.07971405 -59860.07216453
entropy T*S EENTRO = 0.01174577
eigenvalues EBANDS = -2269.12775225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44093399 eV
energy without entropy = -414.45267976 energy(sigma->0) = -414.44484924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.1433437E+00 (-0.1019446E-02)
number of electron 674.0000010 magnetization 5.9656086
augmentation part 199.9281703 magnetization 5.0512229
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.563619 electrons x Angstroem
Tr[quadrupol] -14429.555108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009294 eV
added-field ion interaction -8.144020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30485E+00 rms(broyden)= 0.30485E+00
rms(prec ) = 0.31766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
17.6415 2.2895 2.2895 2.0078 2.0078 1.8027 1.0526 1.0526 0.9315 0.9315
0.5720 0.5720 0.7202 0.7202 0.6222 0.6222 0.1209 0.3776 0.3355 0.3181
0.3181 0.2965 0.2526 0.2453 0.2068 0.1987 0.1723 0.1919 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.49897951
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404262.75989490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94071491
PAW double counting = 61495.90148252 -59873.07446409
entropy T*S EENTRO = 0.01084685
eigenvalues EBANDS = -2279.23173849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58427765 eV
energy without entropy = -414.59512450 energy(sigma->0) = -414.58789327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12205
total energy-change (2. order) :-0.4225964E+00 (-0.3657011E-02)
number of electron 674.0000010 magnetization 4.8664515
augmentation part 199.9995828 magnetization 4.0017262
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.466790 electrons x Angstroem
Tr[quadrupol] -14428.275749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006375 eV
added-field ion interaction -23.457692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27943E+00 rms(broyden)= 0.27942E+00
rms(prec ) = 0.30872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
19.3533 2.1449 2.1449 2.2605 2.2605 1.4459 1.1253 1.1253 1.1118 1.1118
0.5719 0.5719 0.6530 0.6530 0.6548 0.6548 0.4827 0.1209 0.3541 0.3168
0.3168 0.3020 0.3020 0.2513 0.2446 0.2067 0.1987 0.1912 0.1722 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18822581
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404240.70154151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34755789
PAW double counting = 61539.57452682 -59917.44516134
entropy T*S EENTRO = 0.01111829
eigenvalues EBANDS = -2285.11139607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00687407 eV
energy without entropy = -415.01799236 energy(sigma->0) = -415.01058016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.1283850E+00 (-0.2179620E-02)
number of electron 674.0000010 magnetization 3.6833356
augmentation part 200.0654621 magnetization 2.9596942
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.445889 electrons x Angstroem
Tr[quadrupol] -14427.575889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005817 eV
added-field ion interaction -29.059210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18661E+00 rms(broyden)= 0.18661E+00
rms(prec ) = 0.19455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
21.2478 2.4655 2.4655 1.9071 1.9071 1.4524 1.3525 1.3525 1.1081 1.1081
0.5719 0.5719 0.6517 0.6517 0.6629 0.6629 0.5079 0.4533 0.1209 0.3364
0.3364 0.3173 0.3008 0.2922 0.2513 0.2444 0.2067 0.1987 0.1911 0.1723
0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.58726597
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404219.43537168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98119775
PAW double counting = 61566.73488482 -59945.23738592
entropy T*S EENTRO = 0.00726023
eigenvalues EBANDS = -2299.90290625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13525904 eV
energy without entropy = -415.14251927 energy(sigma->0) = -415.13767911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.2618252E+00 (-0.1370306E-02)
number of electron 674.0000010 magnetization 3.1893466
augmentation part 200.1052065 magnetization 2.6641684
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.428489 electrons x Angstroem
Tr[quadrupol] -14426.983102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005371 eV
added-field ion interaction -30.482139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13599E+00 rms(broyden)= 0.13599E+00
rms(prec ) = 0.14215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
21.8093 2.4376 2.4376 1.8590 1.8590 1.6372 1.4603 1.4603 1.1036 1.1036
0.5718 0.5718 0.6173 0.6173 0.6496 0.6496 0.5996 0.5996 0.1209 0.3689
0.3237 0.3237 0.3215 0.2864 0.2864 0.2509 0.2447 0.2067 0.1987 0.1911
0.1722 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.16478193
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404197.61519105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56317641
PAW double counting = 61569.26125227 -59948.01084618
entropy T*S EENTRO = 0.00286043
eigenvalues EBANDS = -2319.89291405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39708419 eV
energy without entropy = -415.39994462 energy(sigma->0) = -415.39803767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.1544921E+00 (-0.7691557E-03)
number of electron 674.0000010 magnetization 2.5322838
augmentation part 200.1153888 magnetization 2.0996372
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.395378 electrons x Angstroem
Tr[quadrupol] -14426.589482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004573 eV
added-field ion interaction -29.306284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14011E+00 rms(broyden)= 0.14011E+00
rms(prec ) = 0.15948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
21.9530 2.6634 2.6634 1.8088 1.8088 1.6770 1.4811 1.4811 1.1421 1.1421
0.5718 0.5718 0.6600 0.6600 0.7086 0.7086 0.6821 0.5881 0.1209 0.3951
0.3465 0.3316 0.3316 0.2995 0.2995 0.2581 0.2510 0.2440 0.2067 0.1987
0.1910 0.1722 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.34143487
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404183.46851250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35669051
PAW double counting = 61558.59453702 -59937.26629619
entropy T*S EENTRO = 0.00189298
eigenvalues EBANDS = -2335.24111905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55157630 eV
energy without entropy = -415.55346929 energy(sigma->0) = -415.55220730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.9088720E-01 (-0.1128440E-02)
number of electron 674.0000010 magnetization 2.0767574
augmentation part 200.1352111 magnetization 1.7712352
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.339117 electrons x Angstroem
Tr[quadrupol] -14425.917080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003364 eV
added-field ion interaction -24.124315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12199E+00 rms(broyden)= 0.12199E+00
rms(prec ) = 0.14487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
22.0482 2.8848 2.8848 1.8051 1.8051 1.6667 1.4758 1.4758 1.0945 1.0945
0.6968 0.6968 0.5719 0.5719 0.7458 0.7458 0.7169 0.5972 0.1209 0.3919
0.3919 0.3364 0.3364 0.2998 0.2998 0.2932 0.2516 0.2439 0.2067 0.1987
0.2274 0.1911 0.1722 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.52461287
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404157.82836455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13912715
PAW double counting = 61564.47807300 -59943.25675123
entropy T*S EENTRO = 0.00053834
eigenvalues EBANDS = -2365.82949514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64246350 eV
energy without entropy = -415.64300184 energy(sigma->0) = -415.64264295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.4900269E-01 (-0.8421901E-03)
number of electron 674.0000010 magnetization 1.5675648
augmentation part 200.1527272 magnetization 1.3439168
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.294570 electrons x Angstroem
Tr[quadrupol] -14425.262068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002539 eV
added-field ion interaction -20.076422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88974E-01 rms(broyden)= 0.88971E-01
rms(prec ) = 0.10483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
22.3123 3.1402 3.1402 1.8207 1.8207 1.7416 1.4795 1.4795 1.3265 0.9186
0.9186 0.7736 0.5719 0.5719 0.6857 0.6857 0.6801 0.6801 0.4750 0.4750
0.1209 0.3427 0.3427 0.3149 0.3031 0.3031 0.2593 0.2511 0.2446 0.2067
0.1987 0.1911 0.1722 0.1733 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.57333193
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404135.05955073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98257640
PAW double counting = 61573.13251945 -59952.02450327
entropy T*S EENTRO = -0.00108418
eigenvalues EBANDS = -2392.42455184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69146619 eV
energy without entropy = -415.69038201 energy(sigma->0) = -415.69110480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.1174010E+00 (-0.1370861E-02)
number of electron 674.0000010 magnetization 1.2717575
augmentation part 200.1779667 magnetization 1.1397046
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.228701 electrons x Angstroem
Tr[quadrupol] -14424.120556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001530 eV
added-field ion interaction -14.222380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59694E-01 rms(broyden)= 0.59689E-01
rms(prec ) = 0.63851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
22.5954 3.2318 3.2318 2.2913 1.8325 1.8325 1.4395 1.4395 1.3410 1.0072
1.0072 0.8157 0.5719 0.5719 0.7019 0.7019 0.6390 0.6390 0.5159 0.4268
0.4268 0.1209 0.3413 0.3413 0.3151 0.3008 0.3008 0.2558 0.2511 0.2443
0.2067 0.1987 0.1910 0.1722 0.1733 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42838260
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404098.99932884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72345602
PAW double counting = 61583.99520030 -59962.99411203
entropy T*S EENTRO = -0.00144027
eigenvalues EBANDS = -2434.09082100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80886719 eV
energy without entropy = -415.80742692 energy(sigma->0) = -415.80838710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.1241639E+00 (-0.1026603E-02)
number of electron 674.0000010 magnetization 0.9185189
augmentation part 200.1932038 magnetization 0.8252243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.162374 electrons x Angstroem
Tr[quadrupol] -14422.916166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000771 eV
added-field ion interaction -9.128731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51359E-01 rms(broyden)= 0.51355E-01
rms(prec ) = 0.52795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
23.0516 3.8865 2.8927 2.8927 1.8502 1.8502 1.4291 1.4291 1.2529 1.0595
1.0595 0.8042 0.8042 0.5719 0.5719 0.7329 0.6437 0.6437 0.5946 0.4917
0.4917 0.1209 0.3560 0.3279 0.3279 0.3059 0.2979 0.2918 0.2508 0.2508
0.2443 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52279002
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404065.28019928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50288350
PAW double counting = 61587.73047754 -59966.69810929
entropy T*S EENTRO = -0.00157931
eigenvalues EBANDS = -2472.83909033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93303110 eV
energy without entropy = -415.93145179 energy(sigma->0) = -415.93250466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11487
total energy-change (2. order) :-0.1079959E+00 (-0.8217824E-03)
number of electron 674.0000010 magnetization 0.4406598
augmentation part 200.2027365 magnetization 0.3790447
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.105595 electrons x Angstroem
Tr[quadrupol] -14421.792817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -5.306468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45188E-01 rms(broyden)= 0.45186E-01
rms(prec ) = 0.46840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
23.4152 5.1257 2.6608 2.6608 1.8614 1.8614 1.5092 1.5092 1.3979 1.0545
1.0545 0.9337 0.9337 0.5719 0.5719 0.6588 0.6588 0.6372 0.5977 0.5977
0.5643 0.4416 0.1209 0.3446 0.3446 0.3162 0.3030 0.3030 0.2801 0.2520
0.2482 0.2443 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34549837
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404036.91049626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33627664
PAW double counting = 61586.68652591 -59965.56144429
entropy T*S EENTRO = -0.00144673
eigenvalues EBANDS = -2505.06573668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04102700 eV
energy without entropy = -416.03958027 energy(sigma->0) = -416.04054476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.6774305E-01 (-0.6043184E-03)
number of electron 674.0000010 magnetization -0.0525285
augmentation part 200.2075356 magnetization -0.0621735
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.071519 electrons x Angstroem
Tr[quadrupol] -14420.891408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -3.167295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48197E-01 rms(broyden)= 0.48195E-01
rms(prec ) = 0.53665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
23.7102 6.9803 2.5936 2.5936 2.2135 1.8581 1.8581 1.4202 1.4202 1.0439
1.0439 1.0495 1.0495 0.5719 0.5719 0.6524 0.6524 0.6815 0.6685 0.6685
0.5156 0.1209 0.4188 0.3951 0.3529 0.3339 0.3109 0.3109 0.2967 0.2767
0.2513 0.2482 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48484838
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404016.52659462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23101502
PAW double counting = 61592.25592838 -59971.12879145
entropy T*S EENTRO = -0.00178082
eigenvalues EBANDS = -2527.55319099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10877005 eV
energy without entropy = -416.10698923 energy(sigma->0) = -416.10817645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.7285141E-01 (-0.8376686E-03)
number of electron 674.0000010 magnetization -0.1186823
augmentation part 200.2058662 magnetization -0.0746808
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.053153 electrons x Angstroem
Tr[quadrupol] -14420.078420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.195358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48484E-01 rms(broyden)= 0.48483E-01
rms(prec ) = 0.55582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
23.6616 7.8286 2.8127 2.8127 2.2081 1.8573 1.8573 1.4286 1.4286 1.0336
1.0336 0.9847 0.9847 0.8374 0.5719 0.5719 0.6566 0.6566 0.6521 0.6521
0.5786 0.4677 0.4677 0.1209 0.3544 0.3316 0.3316 0.3175 0.3000 0.3000
0.2735 0.2518 0.2479 0.2441 0.2067 0.1987 0.1910 0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45685221
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404000.78686627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14520389
PAW double counting = 61601.02641104 -59979.91776045
entropy T*S EENTRO = -0.00174652
eigenvalues EBANDS = -2544.23351140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18162146 eV
energy without entropy = -416.17987494 energy(sigma->0) = -416.18103929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.3628927E-01 (-0.2161965E-03)
number of electron 674.0000010 magnetization -0.1315160
augmentation part 200.2027948 magnetization -0.0766781
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061875 electrons x Angstroem
Tr[quadrupol] -14420.035544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -2.370976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32999E-01 rms(broyden)= 0.32999E-01
rms(prec ) = 0.36167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
23.5944 8.4756 2.9134 2.9134 2.2458 1.8580 1.8580 1.4474 1.4474 1.0175
1.0175 1.0486 1.0486 0.8855 0.5719 0.5719 0.6635 0.6635 0.7432 0.6231
0.6231 0.4798 0.4798 0.4477 0.1209 0.3448 0.3448 0.3097 0.3097 0.3030
0.2964 0.2711 0.2514 0.2477 0.2440 0.2067 0.1987 0.1910 0.1722 0.1732
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28120438
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404001.12711895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12172142
PAW double counting = 61599.89456665 -59978.76666413
entropy T*S EENTRO = -0.00147617
eigenvalues EBANDS = -2543.74993999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21791074 eV
energy without entropy = -416.21643457 energy(sigma->0) = -416.21741868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.3547444E-01 (-0.1809587E-03)
number of electron 674.0000010 magnetization -0.1489581
augmentation part 200.1989683 magnetization -0.0882402
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.072140 electrons x Angstroem
Tr[quadrupol] -14420.031986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -2.764316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23541E-01 rms(broyden)= 0.23540E-01
rms(prec ) = 0.25381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
23.5843 9.0382 2.9420 2.9420 2.3998 1.8584 1.8584 1.4288 1.4288 1.2319
1.2319 1.0409 1.0409 0.8496 0.8496 0.5719 0.5719 0.6651 0.6651 0.6450
0.6450 0.5571 0.4817 0.4817 0.1209 0.3545 0.3502 0.3283 0.3199 0.3025
0.3025 0.2803 0.2614 0.2514 0.2475 0.2440 0.2067 0.1987 0.1910 0.1722
0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88782467
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404002.56306524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09902270
PAW double counting = 61598.46207039 -59977.32451439
entropy T*S EENTRO = -0.00131971
eigenvalues EBANDS = -2541.94319964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25338518 eV
energy without entropy = -416.25206546 energy(sigma->0) = -416.25294527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.3696569E-01 (-0.1375702E-03)
number of electron 674.0000010 magnetization -0.1552010
augmentation part 200.1936380 magnetization -0.0911031
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086033 electrons x Angstroem
Tr[quadrupol] -14420.034403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -3.296678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20029E-01 rms(broyden)= 0.20029E-01
rms(prec ) = 0.22580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
23.6528 9.5511 3.0152 3.0152 2.4824 1.8587 1.8587 1.4751 1.4014 1.4014
1.2694 1.0664 1.0664 0.9116 0.9116 0.5719 0.5719 0.6643 0.6643 0.6519
0.6519 0.5864 0.4770 0.4770 0.4772 0.1209 0.3523 0.3324 0.3324 0.3076
0.3050 0.3050 0.2766 0.2546 0.2508 0.2440 0.2472 0.2067 0.1987 0.1910
0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35539799
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404004.61491929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07645671
PAW double counting = 61597.99117063 -59976.85743284
entropy T*S EENTRO = -0.00131737
eigenvalues EBANDS = -2539.36950274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29035087 eV
energy without entropy = -416.28903350 energy(sigma->0) = -416.28991174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.3932053E-01 (-0.9986423E-04)
number of electron 674.0000010 magnetization -0.1642352
augmentation part 200.1882371 magnetization -0.1053726
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100769 electrons x Angstroem
Tr[quadrupol] -14420.064530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -3.861312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16259E-01 rms(broyden)= 0.16259E-01
rms(prec ) = 0.18866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
23.7734 10.2511 3.3026 3.3026 1.8594 1.8594 2.1162 2.1162 1.3798 1.3798
1.2843 1.0169 1.0169 1.0388 1.0388 0.5719 0.5719 0.6623 0.6623 0.6754
0.6754 0.6445 0.6229 0.4746 0.4746 0.1209 0.3788 0.3428 0.3428 0.3153
0.3153 0.2995 0.2995 0.2746 0.2529 0.2493 0.2440 0.2467 0.2067 0.1987
0.1910 0.1722 0.1732 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79068371
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404007.23697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05397769
PAW double counting = 61596.29891886 -59975.15798295
entropy T*S EENTRO = -0.00134827
eigenvalues EBANDS = -2536.20674087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32967140 eV
energy without entropy = -416.32832314 energy(sigma->0) = -416.32922198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.4651967E-01 (-0.8355830E-04)
number of electron 674.0000010 magnetization -0.1198776
augmentation part 200.1847258 magnetization -0.0675319
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.120587 electrons x Angstroem
Tr[quadrupol] -14420.194749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -4.260948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12017E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.13480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
23.7271 10.6731 2.8687 2.4835 1.8568 1.8568 1.9251 1.9251 1.2023 1.2023
0.9726 0.9726 0.6895 0.6895 0.7614 0.7614 0.7294 0.7294 0.4881 0.4881
0.5087 0.4426 0.1242 0.3678 0.1686 0.1723 0.1731 0.1913 0.1991 0.2068
0.3450 0.3314 0.3156 0.2981 0.2981 0.2739 0.2520 0.2440 0.2486 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39091914
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404011.31149299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02425244
PAW double counting = 61592.28445790 -59971.13278076
entropy T*S EENTRO = -0.00140042
eigenvalues EBANDS = -2531.75994243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37619107 eV
energy without entropy = -416.37479065 energy(sigma->0) = -416.37572427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11039
total energy-change (2. order) :-0.1981441E-01 (-0.3915010E-04)
number of electron 674.0000010 magnetization -0.0679043
augmentation part 200.1804735 magnetization -0.0295685
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.134922 electrons x Angstroem
Tr[quadrupol] -14420.305909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -4.767480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73172E-02 rms(broyden)= 0.73158E-02
rms(prec ) = 0.81026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
23.6526 11.1908 3.1036 2.5513 1.8549 1.8549 1.9507 1.8533 1.2441 1.2441
1.0587 1.0587 0.8523 0.8523 0.6873 0.6873 0.7075 0.7075 0.5840 0.4870
0.4870 0.4498 0.1218 0.3971 0.3620 0.1686 0.1723 0.1731 0.1914 0.1991
0.2068 0.3301 0.3246 0.3144 0.2979 0.2881 0.2725 0.2521 0.2439 0.2484
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88427947
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404015.34547275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02405863
PAW double counting = 61588.43574168 -59967.25222272
entropy T*S EENTRO = -0.00142045
eigenvalues EBANDS = -2527.27076539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39600549 eV
energy without entropy = -416.39458504 energy(sigma->0) = -416.39553201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) :-0.1208729E-01 (-0.1413821E-04)
number of electron 674.0000010 magnetization -0.0325141
augmentation part 200.1792051 magnetization -0.0097584
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.143728 electrons x Angstroem
Tr[quadrupol] -14420.363398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction -5.078634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63050E-02 rms(broyden)= 0.63044E-02
rms(prec ) = 0.83228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
23.5364 11.5408 3.4969 2.6553 1.8637 1.8637 1.9936 1.9936 1.3226 1.3226
1.1170 1.1170 0.8909 0.8909 0.6899 0.6899 0.7578 0.6604 0.6604 0.5761
0.4885 0.4885 0.4744 0.1243 0.3782 0.3602 0.1687 0.1723 0.1731 0.1914
0.2068 0.1990 0.3281 0.3281 0.3084 0.2990 0.2839 0.2722 0.2521 0.2440
0.2459 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57305436
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404017.26657404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01898870
PAW double counting = 61587.71784407 -59966.53412711
entropy T*S EENTRO = -0.00148134
eigenvalues EBANDS = -2525.04559347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40809278 eV
energy without entropy = -416.40661144 energy(sigma->0) = -416.40759900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9058
total energy-change (2. order) :-0.3792747E-02 (-0.7559626E-05)
number of electron 674.0000010 magnetization -0.0172336
augmentation part 200.1788513 magnetization -0.0042250
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.150273 electrons x Angstroem
Tr[quadrupol] -14420.175429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -10.241885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47492E-02 rms(broyden)= 0.47489E-02
rms(prec ) = 0.62679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
23.5021 11.8086 3.9709 2.6962 1.8634 1.8634 2.1473 2.1473 1.3139 1.3139
1.1517 1.1517 0.9080 0.9080 0.8734 0.6923 0.6923 0.6689 0.6689 0.6015
0.4879 0.4879 0.4747 0.1244 0.4003 0.1687 0.1723 0.1731 0.1914 0.2068
0.1990 0.3610 0.3425 0.3384 0.3082 0.3082 0.2954 0.2820 0.2709 0.2521
0.2440 0.2458 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40974685
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404018.84474621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01917185
PAW double counting = 61587.09418187 -59965.90954323
entropy T*S EENTRO = -0.00148410
eigenvalues EBANDS = -2518.30900860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41188552 eV
energy without entropy = -416.41040142 energy(sigma->0) = -416.41139082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8434
total energy-change (2. order) :-0.2121914E-02 (-0.5250866E-05)
number of electron 674.0000010 magnetization -0.0185387
augmentation part 200.1791497 magnetization -0.0110689
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.156783 electrons x Angstroem
Tr[quadrupol] -14420.111337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction -13.024424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32172E-02 rms(broyden)= 0.32169E-02
rms(prec ) = 0.42830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5646
23.5276 11.9583 4.2990 2.7045 1.8564 1.8564 2.1650 2.1650 1.3034 1.1820
1.1820 1.1973 1.1973 0.9130 0.9130 0.6944 0.6944 0.6486 0.6486 0.6538
0.5051 0.5051 0.5445 0.4674 0.1213 0.3789 0.3611 0.1686 0.1723 0.1731
0.1914 0.1990 0.2068 0.3338 0.3150 0.3150 0.2956 0.2956 0.2750 0.2676
0.2520 0.2440 0.2458 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.62714907
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404020.25928184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01959740
PAW double counting = 61586.40118064 -59965.21504553
entropy T*S EENTRO = -0.00148213
eigenvalues EBANDS = -2514.11592109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41400744 eV
energy without entropy = -416.41252531 energy(sigma->0) = -416.41351339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7298
total energy-change (2. order) :-0.8003349E-03 (-0.2025603E-05)
number of electron 674.0000010 magnetization 0.0182571
augmentation part 200.1794837 magnetization 0.0250079
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.159965 electrons x Angstroem
Tr[quadrupol] -14420.092216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction -14.243331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27387E-02 rms(broyden)= 0.27385E-02
rms(prec ) = 0.36339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
15.5143 10.0610 3.8959 2.4717 1.4598 1.4598 1.9846 1.8618 1.6055 1.0192
1.0192 0.9372 0.9372 0.8074 0.6422 0.6422 0.6918 0.5749 0.5749 0.4213
0.4209 0.4209 0.3677 0.3560 0.1684 0.1722 0.1730 0.1909 0.2063 0.2063
0.3257 0.3112 0.2938 0.2869 0.2727 0.2371 0.2603 0.2510 0.2455 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.40821338
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404020.99450281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01975921
PAW double counting = 61586.27178604 -59965.08555062
entropy T*S EENTRO = -0.00148006
eigenvalues EBANDS = -2512.16282896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41480777 eV
energy without entropy = -416.41332771 energy(sigma->0) = -416.41431442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6670
total energy-change (2. order) : 0.5745714E-03 (-0.1775663E-05)
number of electron 674.0000010 magnetization -0.0035373
augmentation part 200.1799919 magnetization -0.0040639
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.160895 electrons x Angstroem
Tr[quadrupol] -14420.099647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -14.806233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17606E-02 rms(broyden)= 0.17603E-02
rms(prec ) = 0.19468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
15.4443 10.5872 3.9165 2.5734 1.6570 1.6570 1.9601 1.8194 1.5875 1.0415
1.0415 1.0252 1.0252 0.6703 0.6703 0.8071 0.7040 0.5823 0.5715 0.5715
0.4398 0.4095 0.3827 0.1480 0.3582 0.3444 0.1690 0.1732 0.1718 0.1919
0.2058 0.3218 0.3092 0.2939 0.2837 0.2727 0.2380 0.2538 0.2474 0.2474
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.84530187
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404021.69617400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02258429
PAW double counting = 61586.73160404 -59965.54607069
entropy T*S EENTRO = -0.00146643
eigenvalues EBANDS = -2510.89980832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41423320 eV
energy without entropy = -416.41276677 energy(sigma->0) = -416.41374439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6632
total energy-change (2. order) :-0.7286701E-03 (-0.1007795E-05)
number of electron 674.0000010 magnetization -0.0135467
augmentation part 200.1800514 magnetization -0.0104297
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.162993 electrons x Angstroem
Tr[quadrupol] -14420.119765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction -14.999255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10554E-02 rms(broyden)= 0.10550E-02
rms(prec ) = 0.12405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
15.8431 10.7365 4.0383 2.5750 1.6552 1.6552 1.9697 1.8459 1.5773 1.0664
1.0664 0.9995 0.9995 0.9864 0.8061 0.6586 0.6586 0.6381 0.5934 0.5934
0.4593 0.4157 0.4009 0.1485 0.3671 0.3584 0.1690 0.1718 0.1732 0.1918
0.2058 0.3362 0.3171 0.3082 0.2908 0.2836 0.2725 0.2340 0.2533 0.2483
0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.65226026
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404022.22383841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02243473
PAW double counting = 61586.82901033 -59965.64548939
entropy T*S EENTRO = -0.00146849
eigenvalues EBANDS = -2510.17766695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41496187 eV
energy without entropy = -416.41349338 energy(sigma->0) = -416.41447237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) :-0.4726156E-03 (-0.7319818E-06)
number of electron 674.0000010 magnetization -0.0069309
augmentation part 200.1800734 magnetization -0.0025055
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.164523 electrons x Angstroem
Tr[quadrupol] -14420.129146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -15.140044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10721E-02 rms(broyden)= 0.10717E-02
rms(prec ) = 0.11903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
15.7649 10.9832 4.0746 2.5641 1.6307 1.6307 1.8955 1.8753 1.6360 1.5857
1.0537 1.0537 0.9507 0.9507 0.6663 0.6663 0.8076 0.6569 0.6569 0.5768
0.5768 0.4544 0.4264 0.1442 0.3935 0.3583 0.3583 0.1689 0.1719 0.1733
0.1919 0.2058 0.3260 0.3140 0.3002 0.2277 0.2868 0.2762 0.2697 0.2525
0.2475 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.51145646
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404022.54552425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02247867
PAW double counting = 61586.74293148 -59965.55859710
entropy T*S EENTRO = -0.00147255
eigenvalues EBANDS = -2509.71650325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41543449 eV
energy without entropy = -416.41396194 energy(sigma->0) = -416.41494364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5615
total energy-change (2. order) :-0.2611177E-03 (-0.5104622E-06)
number of electron 674.0000010 magnetization -0.0027123
augmentation part 200.1798992 magnetization 0.0001027
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.165298 electrons x Angstroem
Tr[quadrupol] -14420.160438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction -14.718242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77113E-03 rms(broyden)= 0.77066E-03
rms(prec ) = 0.99122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
15.9931 11.1489 4.1146 2.5758 1.6209 1.6209 2.0639 2.0639 1.8744 1.5803
1.0618 1.0618 0.9726 0.9726 0.8296 0.8296 0.6663 0.6663 0.6910 0.5782
0.5782 0.4766 0.4593 0.1399 0.3926 0.3579 0.3579 0.3499 0.1688 0.1719
0.1733 0.2050 0.1920 0.3262 0.3126 0.2996 0.2265 0.2868 0.2761 0.2696
0.2522 0.2477 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93325118
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404022.80427764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02292763
PAW double counting = 61586.79397445 -59965.60823984
entropy T*S EENTRO = -0.00147418
eigenvalues EBANDS = -2509.88165324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41569560 eV
energy without entropy = -416.41422142 energy(sigma->0) = -416.41520421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5054
total energy-change (2. order) :-0.2337783E-03 (-0.3531749E-06)
number of electron 674.0000010 magnetization -0.0052308
augmentation part 200.1797922 magnetization -0.0035062
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.165921 electrons x Angstroem
Tr[quadrupol] -14420.194462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction -14.278622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36381E-03 rms(broyden)= 0.36279E-03
rms(prec ) = 0.42001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
11.4572 8.3654 4.2537 2.5024 2.5024 2.0077 1.5289 1.5289 1.4237 1.2403
1.1157 0.7872 0.7872 0.7888 0.7888 0.7228 0.7228 0.5992 0.5489 0.5489
0.1344 0.4585 0.1685 0.1719 0.1734 0.1915 0.3940 0.3551 0.3551 0.3251
0.3114 0.3114 0.2860 0.2879 0.2757 0.2690 0.2422 0.2463 0.2463 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.37286501
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404023.08523019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02328651
PAW double counting = 61586.85502351 -59965.66858995
entropy T*S EENTRO = -0.00147433
eigenvalues EBANDS = -2510.04160600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41592938 eV
energy without entropy = -416.41445505 energy(sigma->0) = -416.41543794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.1688207E-03 (-0.1875955E-06)
number of electron 674.0000010 magnetization -0.0038109
augmentation part 200.1797762 magnetization -0.0019829
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.166425 electrons x Angstroem
Tr[quadrupol] -14420.226192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction -13.825476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38104E-03 rms(broyden)= 0.38009E-03
rms(prec ) = 0.40814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
11.4454 8.5938 4.2940 2.6180 2.6180 1.5078 1.5078 1.9072 1.6870 1.2579
1.1836 0.7905 0.7905 0.7975 0.7975 0.7364 0.7364 0.6369 0.5783 0.5783
0.4633 0.1292 0.4115 0.3914 0.3572 0.3572 0.1685 0.1719 0.1734 0.1915
0.3217 0.3075 0.2424 0.2456 0.2456 0.2477 0.2940 0.2849 0.2849 0.2684
0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.82600645
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404023.29119230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02340349
PAW double counting = 61586.81795777 -59965.63152211
entropy T*S EENTRO = -0.00147645
eigenvalues EBANDS = -2510.28907110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41609820 eV
energy without entropy = -416.41462175 energy(sigma->0) = -416.41560605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5115
total energy-change (2. order) :-0.9273650E-04 (-0.1892207E-06)
number of electron 674.0000010 magnetization -0.0029253
augmentation part 200.1798163 magnetization -0.0015643
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.164577 electrons x Angstroem
Tr[quadrupol] -14420.630688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -5.815307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18255E-02 rms(broyden)= 0.18252E-02
rms(prec ) = 0.26736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
11.4304 8.9203 4.3750 2.6447 2.6447 1.5311 1.5311 1.9109 1.6945 1.2552
1.1682 0.7996 0.7996 0.9471 0.8205 0.7101 0.7101 0.7219 0.0217 0.5983
0.5983 0.4499 0.4499 0.4064 0.3850 0.3590 0.1684 0.1720 0.1732 0.1914
0.3394 0.3162 0.3071 0.2944 0.2422 0.2457 0.2457 0.2482 0.2673 0.2751
0.2751 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.83619341
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404023.43181723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02357720
PAW double counting = 61586.82516047 -59965.63895983
entropy T*S EENTRO = -0.00147262
eigenvalues EBANDS = -2518.15866837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41619094 eV
energy without entropy = -416.41471832 energy(sigma->0) = -416.41570006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3165362E-05 (-0.3924321E-07)
number of electron 674.0000010 magnetization -0.0029253
augmentation part 200.1798163 magnetization -0.0015643
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.163575 electrons x Angstroem
Tr[quadrupol] -14420.828441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000783 eV
added-field ion interaction -1.875529 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77598094
Ewald energy TEWEN = 354099.17916273
-Hartree energ DENC = -404023.40756814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02352231
PAW double counting = 61586.82192307 -59965.63567112
entropy T*S EENTRO = -0.00147156
eigenvalues EBANDS = -2522.12270564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41619410 eV
energy without entropy = -416.41472254 energy(sigma->0) = -416.41570358
--------------------------------------------------------------------------------------------------------
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 -73.8318 2 -73.8211 3 -73.8270 4 -73.8316 5 -73.8359
6 -73.8373 7 -73.8330 8 -73.8409 9 -73.8371 10 -73.8203
11 -73.8275 12 -73.8207 13 -73.8356 14 -73.8284 15 -73.8303
16 -73.8253 17 -74.3377 18 -74.3591 19 -74.3450 20 -74.3446
21 -74.3367 22 -74.3604 23 -74.3446 24 -74.3713 25 -74.3537
26 -74.3497 27 -74.3482 28 -74.3414 29 -74.3591 30 -74.3483
31 -74.3546 32 -74.3649 33 -74.3865 34 -74.3453 35 -74.3768
36 -74.3441 37 -74.3387 38 -74.3261 39 -74.3418 40 -74.3381
41 -74.3569 42 -74.3600 43 -74.3567 44 -74.3584 45 -74.3363
46 -74.3494 47 -74.3740 48 -74.3404 49 -73.8843 50 -73.7922
51 -73.8680 52 -73.8235 53 -73.8860 54 -73.8022 55 -73.8437
56 -73.8342 57 -73.8297 58 -73.8210 59 -73.8205 60 -73.8484
61 -73.8442 62 -73.8605 63 -73.8151 64 -73.8227 65 -39.9408
66 -40.3106 67 -39.6887 68 -40.1182 69 -77.1116 70 -76.3286
71 -76.2959 72 -76.4779 73 -95.0791
E-fermi : -0.1760 XC(G=0): -5.1376 alpha+bet : -5.3866
Fermi energy: -0.1759879986
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5783 1.00000
2 -21.4583 1.00000
3 -20.8035 1.00000
4 -20.4560 1.00000
5 -11.0329 1.00000
6 -10.2171 1.00000
7 -9.7875 1.00000
8 -8.7157 1.00000
9 -8.4195 1.00000
10 -7.9604 1.00000
11 -7.9574 1.00000
12 -7.9557 1.00000
13 -7.9478 1.00000
14 -7.9437 1.00000
15 -7.9413 1.00000
16 -7.3092 1.00000
17 -7.2620 1.00000
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19 -7.0236 1.00000
20 -7.0205 1.00000
21 -6.8896 1.00000
22 -6.8797 1.00000
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24 -6.8766 1.00000
25 -6.8698 1.00000
26 -6.8610 1.00000
27 -6.8549 1.00000
28 -6.8485 1.00000
29 -6.8478 1.00000
30 -6.7887 1.00000
31 -6.6510 1.00000
32 -6.5072 1.00000
33 -6.4233 1.00000
34 -6.4187 1.00000
35 -6.4127 1.00000
36 -6.1572 1.00000
37 -6.1325 1.00000
38 -6.1256 1.00000
39 -6.1196 1.00000
40 -6.1113 1.00000
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42 -6.1045 1.00000
43 -6.1026 1.00000
44 -6.1017 1.00000
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48 -6.0936 1.00000
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50 -6.0893 1.00000
51 -6.0363 1.00000
52 -6.0041 1.00000
53 -5.9988 1.00000
54 -5.9721 1.00000
55 -5.9510 1.00000
56 -5.9491 1.00000
57 -5.9463 1.00000
58 -5.9454 1.00000
59 -5.9427 1.00000
60 -5.9033 1.00000
61 -5.7679 1.00000
62 -5.7475 1.00000
63 -5.7452 1.00000
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65 -5.7395 1.00000
66 -5.7350 1.00000
67 -5.6357 1.00000
68 -5.6281 1.00000
69 -5.6235 1.00000
70 -5.6214 1.00000
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72 -5.6158 1.00000
73 -5.2973 1.00000
74 -5.2775 1.00000
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77 -5.2713 1.00000
78 -5.2686 1.00000
79 -5.2106 1.00000
80 -5.1813 1.00000
81 -5.1769 1.00000
82 -5.1377 1.00000
83 -5.1279 1.00000
84 -5.1181 1.00000
85 -5.1133 1.00000
86 -5.1059 1.00000
87 -5.1000 1.00000
88 -5.0829 1.00000
89 -5.0744 1.00000
90 -5.0697 1.00000
91 -5.0689 1.00000
92 -5.0636 1.00000
93 -5.0610 1.00000
94 -4.9954 1.00000
95 -4.7065 1.00000
96 -4.6804 1.00000
97 -4.6624 1.00000
98 -4.6590 1.00000
99 -4.6525 1.00000
100 -4.6439 1.00000
101 -4.6188 1.00000
102 -4.6119 1.00000
103 -4.6094 1.00000
104 -4.6069 1.00000
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106 -4.5999 1.00000
107 -4.5991 1.00000
108 -4.5955 1.00000
109 -4.5936 1.00000
110 -4.5916 1.00000
111 -4.5814 1.00000
112 -4.5701 1.00000
113 -4.4828 1.00000
114 -4.4722 1.00000
115 -4.4668 1.00000
116 -4.4644 1.00000
117 -4.4609 1.00000
118 -4.4596 1.00000
119 -4.3531 1.00000
120 -4.2132 1.00000
121 -4.1850 1.00000
122 -4.1781 1.00000
123 -4.1740 1.00000
124 -4.1597 1.00000
125 -4.1576 1.00000
126 -4.1522 1.00000
127 -4.1465 1.00000
128 -4.0949 1.00000
129 -4.0786 1.00000
130 -4.0767 1.00000
131 -4.0706 1.00000
132 -4.0345 1.00000
133 -4.0282 1.00000
134 -4.0218 1.00000
135 -4.0174 1.00000
136 -4.0072 1.00000
137 -3.9991 1.00000
138 -3.9979 1.00000
139 -3.8821 1.00000
140 -3.8706 1.00000
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145 -3.8501 1.00000
146 -3.8430 1.00000
147 -3.8258 1.00000
148 -3.7431 1.00000
149 -3.7419 1.00000
150 -3.6949 1.00000
151 -3.6400 1.00000
152 -3.6382 1.00000
153 -3.6337 1.00000
154 -3.6215 1.00000
155 -3.6194 1.00000
156 -3.6055 1.00000
157 -3.5620 1.00000
158 -3.5591 1.00000
159 -3.5532 1.00000
160 -3.4403 1.00000
161 -3.3880 1.00000
162 -3.3813 1.00000
163 -3.3778 1.00000
164 -3.3762 1.00000
165 -3.3699 1.00000
166 -3.3610 1.00000
167 -3.2822 1.00000
168 -3.2777 1.00000
169 -3.2756 1.00000
170 -3.2722 1.00000
171 -3.2685 1.00000
172 -3.2569 1.00000
173 -3.2476 1.00000
174 -3.2303 1.00000
175 -3.2189 1.00000
176 -3.2143 1.00000
177 -3.2074 1.00000
178 -3.1978 1.00000
179 -3.1918 1.00000
180 -3.1868 1.00000
181 -3.1806 1.00000
182 -3.1787 1.00000
183 -3.1764 1.00000
184 -3.1755 1.00000
185 -3.1690 1.00000
186 -3.1666 1.00000
187 -3.1633 1.00000
188 -3.1624 1.00000
189 -3.1598 1.00000
190 -3.1578 1.00000
191 -3.1537 1.00000
192 -3.1470 1.00000
193 -3.1391 1.00000
194 -3.1059 1.00000
195 -3.0504 1.00000
196 -3.0406 1.00000
197 -3.0365 1.00000
198 -3.0299 1.00000
199 -3.0264 1.00000
200 -3.0087 1.00000
201 -2.9975 1.00000
202 -2.9863 1.00000
203 -2.9793 1.00000
204 -2.9637 1.00000
205 -2.9591 1.00000
206 -2.9448 1.00000
207 -2.9098 1.00000
208 -2.8958 1.00000
209 -2.8892 1.00000
210 -2.8828 1.00000
211 -2.8786 1.00000
212 -2.8612 1.00000
213 -2.8524 1.00000
214 -2.8465 1.00000
215 -2.8352 1.00000
216 -2.8057 1.00000
217 -2.6719 1.00000
218 -2.5846 1.00000
219 -2.5004 1.00000
220 -2.4868 1.00000
221 -2.4799 1.00000
222 -2.4676 1.00000
223 -2.4651 1.00000
224 -2.4612 1.00000
225 -2.4172 1.00000
226 -2.4053 1.00000
227 -2.4045 1.00000
228 -2.3998 1.00000
229 -2.3940 1.00000
230 -2.3905 1.00000
231 -2.3516 1.00000
232 -2.3461 1.00000
233 -2.3426 1.00000
234 -2.2943 1.00000
235 -2.2793 1.00000
236 -2.2566 1.00000
237 -2.2147 1.00000
238 -2.2085 1.00000
239 -2.2058 1.00000
240 -2.1964 1.00000
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0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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) -37.75793
E6 (eV) : -19.9643
E8 (eV) : -17.7937
% E8 : 47.13
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 389623.86591389091.43174************ -325.28416 -162.59151 -17.41242
Hartree399889.68042399438.30344************ -236.10578 -149.40772 19.66827
E(xc) -2991.38148 -2991.51072 -3010.33942 -0.34721 -0.19720 -0.11983
Local ************************807744.75961 546.35372 305.01966 -4.41684
n-local 309.21448 308.14254 245.27377 1.10580 1.86378 -0.48174
augment 3336.28113 3336.34874 3450.32578 0.29241 -0.22438 -0.45566
Kinetic 9862.76248 9855.72338 10171.33637 13.02246 4.40010 1.48662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73531 -39.67123 -26.74152 0.02027 0.01734 -0.01910
-------------------------------------------------------------------------------------
Total -64.73003 -65.77209 6.62860 -0.94248 -1.11992 -1.75071
in kB -33.53385 -34.07369 3.43399 -0.48826 -0.58018 -0.90697
external pressure = -21.39 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
-----------------------------------------------------------------------------------------------
-.112E+01 0.932E-01 0.287E+04 0.110E+01 -.556E-01 -.287E+04 0.303E-01 -.327E-01 -.102E+01 -.652E-03 0.165E-03 0.473E-01
0.404E+00 -.926E+00 0.288E+04 -.383E+00 0.915E+00 -.288E+04 -.106E-01 0.261E-02 -.101E+01 -.174E-02 0.955E-03 0.479E-01
0.196E+00 -.515E+00 0.287E+04 -.168E+00 0.544E+00 -.287E+04 -.261E-01 -.350E-01 -.104E+01 -.258E-02 0.247E-03 0.482E-01
0.128E+01 -.252E+01 0.287E+04 -.127E+01 0.250E+01 -.287E+04 -.131E-01 0.209E-01 -.105E+01 -.103E-02 -.496E-03 0.492E-01
0.527E+00 0.211E+01 0.287E+04 -.530E+00 -.207E+01 -.287E+04 0.677E-02 -.387E-01 -.105E+01 0.737E-03 -.105E-02 0.480E-01
0.176E+00 0.941E+00 0.287E+04 -.159E+00 -.940E+00 -.287E+04 -.209E-01 -.186E-02 -.112E+01 -.145E-03 -.204E-02 0.495E-01
-.140E+01 0.259E+01 0.287E+04 0.139E+01 -.254E+01 -.287E+04 0.181E-01 -.484E-01 -.106E+01 -.189E-02 -.973E-03 0.482E-01
0.221E+01 0.371E+00 0.287E+04 -.218E+01 -.374E+00 -.287E+04 -.371E-01 0.479E-02 -.109E+01 0.325E-04 -.101E-02 0.488E-01
-.227E+00 -.184E+01 0.287E+04 0.215E+00 0.183E+01 -.287E+04 0.870E-02 0.251E-02 -.103E+01 0.191E-02 -.244E-04 0.495E-01
-.459E+00 -.940E+00 0.288E+04 0.426E+00 0.967E+00 -.288E+04 0.404E-01 -.246E-01 -.103E+01 0.241E-02 0.271E-03 0.477E-01
-.167E+01 -.721E+00 0.287E+04 0.164E+01 0.716E+00 -.287E+04 0.309E-01 0.444E-03 -.100E+01 0.868E-03 0.147E-02 0.481E-01
0.126E+01 -.164E+01 0.288E+04 -.125E+01 0.167E+01 -.288E+04 -.226E-01 -.192E-01 -.105E+01 0.806E-03 0.513E-03 0.483E-01
-.176E+01 0.168E+01 0.287E+04 0.174E+01 -.169E+01 -.287E+04 0.167E-01 -.365E-02 -.107E+01 -.227E-03 0.442E-03 0.491E-01
-.288E+00 0.130E+01 0.288E+04 0.299E+00 -.128E+01 -.288E+04 -.175E-01 -.166E-01 -.105E+01 -.697E-03 0.119E-03 0.485E-01
-.640E+00 0.680E+00 0.287E+04 0.630E+00 -.704E+00 -.287E+04 0.238E-01 0.252E-01 -.986E+00 0.336E-03 0.138E-02 0.488E-01
0.126E+01 0.497E+00 0.288E+04 -.126E+01 -.490E+00 -.288E+04 0.126E-02 -.136E-02 -.103E+01 0.184E-02 0.451E-04 0.481E-01
-.812E+00 -.225E+01 0.106E+04 0.799E+00 0.227E+01 -.106E+04 0.328E-01 -.207E-01 -.347E+00 0.173E-02 0.716E-03 0.162E+00
-.380E+01 0.324E-01 0.107E+04 0.381E+01 0.201E-01 -.107E+04 0.233E-01 -.515E-01 -.433E+00 -.136E-03 -.139E-02 0.163E+00
-.284E+01 -.407E+01 0.107E+04 0.287E+01 0.406E+01 -.107E+04 -.303E-01 0.129E-01 -.420E+00 -.180E-02 0.806E-03 0.161E+00
0.358E+01 0.288E+00 0.107E+04 -.358E+01 -.244E+00 -.107E+04 0.262E-03 -.360E-01 -.350E+00 0.145E-02 -.705E-03 0.162E+00
0.500E-01 0.189E+01 0.106E+04 -.290E-01 -.189E+01 -.106E+04 -.200E-01 -.756E-02 -.374E+00 -.191E-03 0.207E-02 0.162E+00
0.466E+01 0.450E+01 0.106E+04 -.456E+01 -.449E+01 -.106E+04 -.119E+00 -.702E-02 -.483E+00 0.434E-05 -.336E-03 0.162E+00
0.597E+00 -.298E+01 0.107E+04 -.563E+00 0.298E+01 -.107E+04 -.437E-01 0.225E-01 -.355E+00 -.167E-02 0.666E-03 0.161E+00
-.575E+00 0.323E+01 0.106E+04 0.620E+00 -.319E+01 -.106E+04 -.233E-01 -.425E-01 -.488E+00 0.296E-03 -.198E-02 0.163E+00
-.323E+01 -.871E+00 0.108E+04 0.321E+01 0.893E+00 -.108E+04 0.543E-02 0.182E-02 -.453E+00 -.141E-02 -.847E-03 0.160E+00
0.244E+00 -.689E+01 0.107E+04 -.239E+00 0.685E+01 -.107E+04 -.129E-01 0.551E-01 -.411E+00 -.158E-02 0.141E-02 0.160E+00
0.323E+01 0.221E+00 0.108E+04 -.324E+01 -.219E+00 -.108E+04 -.518E-02 0.456E-02 -.314E+00 0.117E-03 0.706E-04 0.159E+00
0.327E+01 -.498E+01 0.107E+04 -.330E+01 0.497E+01 -.107E+04 0.218E-01 0.119E-01 -.365E+00 0.165E-02 0.127E-02 0.161E+00
-.428E+01 0.516E+01 0.106E+04 0.423E+01 -.514E+01 -.106E+04 0.723E-01 -.289E-01 -.441E+00 -.364E-03 -.184E-02 0.162E+00
-.437E-01 0.227E+01 0.106E+04 0.109E-01 -.230E+01 -.106E+04 0.316E-01 -.334E-03 -.413E+00 0.176E-02 0.804E-03 0.162E+00
0.703E+00 0.652E+01 0.107E+04 -.723E+00 -.653E+01 -.107E+04 -.721E-02 0.703E-02 -.446E+00 0.649E-04 -.858E-04 0.161E+00
-.540E+00 -.202E+01 0.105E+04 0.519E+00 0.195E+01 -.105E+04 0.329E-01 0.612E-01 -.517E+00 0.105E-03 -.568E-03 0.162E+00
0.113E+02 0.168E+02 -.741E+03 -.113E+02 -.169E+02 0.740E+03 -.152E-01 0.503E-01 0.309E+00 -.127E-02 -.763E-03 0.160E+00
0.153E+02 -.572E+01 -.732E+03 -.153E+02 0.572E+01 0.732E+03 0.414E-01 0.225E-04 0.395E+00 -.150E-02 0.755E-03 0.163E+00
0.814E+01 0.846E+01 -.770E+03 -.820E+01 -.846E+01 0.770E+03 0.100E+00 0.133E-01 0.385E+00 -.835E-03 -.214E-03 0.161E+00
0.507E+00 -.447E+01 -.771E+03 -.543E+00 0.447E+01 0.771E+03 0.495E-01 -.810E-02 0.420E+00 0.145E-02 -.864E-03 0.163E+00
0.282E+01 0.153E+02 -.783E+03 -.284E+01 -.154E+02 0.782E+03 0.152E-01 0.313E-01 0.381E+00 0.128E-02 -.173E-03 0.159E+00
-.473E+01 -.552E+01 -.786E+03 0.474E+01 0.551E+01 0.785E+03 -.135E-01 0.164E-01 0.446E+00 0.119E-02 0.377E-03 0.161E+00
0.261E+01 0.531E+01 -.786E+03 -.261E+01 -.537E+01 0.785E+03 -.372E-02 0.782E-01 0.409E+00 -.112E-02 0.109E-02 0.159E+00
0.655E+01 -.515E+01 -.776E+03 -.654E+01 0.522E+01 0.776E+03 -.829E-02 -.783E-01 0.423E+00 0.154E-02 0.185E-03 0.162E+00
-.159E+02 -.101E+02 -.747E+03 0.159E+02 0.101E+02 0.747E+03 -.255E-01 0.293E-01 0.315E+00 0.136E-02 -.115E-02 0.162E+00
-.687E+01 0.145E+02 -.742E+03 0.698E+01 -.146E+02 0.742E+03 -.148E+00 0.713E-01 0.245E+00 0.115E-02 -.192E-02 0.160E+00
-.822E+00 -.991E+01 -.711E+03 0.851E+00 0.995E+01 0.711E+03 -.160E-01 -.383E-01 0.294E+00 -.128E-02 0.549E-03 0.161E+00
-.119E+02 0.630E+01 -.772E+03 0.119E+02 -.641E+01 0.772E+03 -.397E-01 0.111E+00 0.400E+00 0.974E-03 -.159E-02 0.162E+00
-.594E+01 -.151E+02 -.755E+03 0.594E+01 0.153E+02 0.754E+03 0.394E-02 -.175E+00 0.555E+00 -.130E-02 0.201E-02 0.160E+00
-.180E+01 -.116E+01 -.791E+03 0.180E+01 0.115E+01 0.791E+03 -.299E-02 0.178E-01 0.362E+00 -.124E-02 0.678E-03 0.160E+00
0.444E+01 -.176E+02 -.769E+03 -.445E+01 0.176E+02 0.769E+03 0.212E-01 -.202E-01 0.307E+00 -.144E-02 0.169E-02 0.160E+00
-.348E+01 0.821E+01 -.788E+03 0.350E+01 -.823E+01 0.788E+03 -.254E-01 0.178E-01 0.365E+00 0.107E-02 -.599E-03 0.160E+00
0.145E+02 0.558E+02 -.240E+04 -.149E+02 -.565E+02 0.239E+04 0.438E+00 0.761E+00 0.235E+01 -.565E-03 -.311E-03 0.527E-01
0.250E+02 0.557E+02 -.261E+04 -.250E+02 -.560E+02 0.261E+04 0.285E-01 0.327E+00 0.935E+00 -.472E-03 -.751E-03 0.473E-01
0.642E+02 0.501E+02 -.250E+04 -.649E+02 -.509E+02 0.250E+04 0.670E+00 0.884E+00 0.227E+01 -.244E-02 0.139E-02 0.507E-01
-.128E+02 0.629E+02 -.259E+04 0.128E+02 -.631E+02 0.259E+04 -.376E-01 0.227E+00 0.102E+01 0.208E-02 -.138E-02 0.476E-01
0.229E+02 -.771E+02 -.246E+04 -.226E+02 0.780E+02 0.245E+04 -.309E+00 -.925E+00 0.208E+01 -.264E-02 0.136E-02 0.521E-01
0.105E+02 -.216E+02 -.263E+04 -.106E+02 0.217E+02 0.263E+04 0.518E-01 -.339E-01 0.841E+00 0.160E-03 -.298E-03 0.469E-01
0.455E+02 -.272E+02 -.257E+04 -.459E+02 0.275E+02 0.257E+04 0.458E+00 -.267E+00 0.118E+01 -.435E-03 -.235E-03 0.507E-01
0.556E+01 0.808E+01 -.264E+04 -.561E+01 -.808E+01 0.264E+04 0.624E-01 0.654E-02 0.958E+00 0.124E-02 -.169E-02 0.481E-01
0.122E+02 0.170E+02 -.264E+04 -.122E+02 -.171E+02 0.264E+04 0.624E-01 0.145E+00 0.925E+00 -.181E-02 0.861E-03 0.472E-01
-.102E+01 0.119E+02 -.263E+04 0.988E+00 -.119E+02 0.263E+04 0.403E-01 -.515E-02 0.921E+00 0.631E-04 0.507E-03 0.475E-01
-.249E+02 0.185E+02 -.264E+04 0.249E+02 -.186E+02 0.264E+04 -.674E-02 0.106E+00 0.895E+00 0.202E-03 0.570E-06 0.466E-01
-.734E+02 0.245E+02 -.251E+04 0.740E+02 -.247E+02 0.251E+04 -.584E+00 0.175E+00 0.100E+01 0.290E-02 -.106E-02 0.507E-01
-.106E+02 -.206E+02 -.264E+04 0.107E+02 0.207E+02 0.264E+04 -.991E-01 -.107E+00 0.883E+00 0.358E-03 -.373E-05 0.486E-01
-.378E+02 -.817E+02 -.246E+04 0.383E+02 0.823E+02 0.246E+04 -.563E+00 -.545E+00 0.146E+00 0.840E-03 0.898E-03 0.535E-01
-.511E+01 -.468E+02 -.263E+04 0.516E+01 0.470E+02 0.263E+04 -.236E-01 -.177E+00 0.825E+00 -.176E-02 0.136E-02 0.476E-01
-.358E+02 -.289E+02 -.262E+04 0.359E+02 0.289E+02 0.262E+04 -.489E-01 -.251E-01 0.835E+00 0.232E-02 -.849E-03 0.485E-01
-.537E+02 0.469E+02 -.279E+03 0.567E+02 -.512E+02 0.280E+03 -.305E+01 0.448E+01 -.203E+01 0.318E-04 0.467E-04 -.417E-02
-.570E+02 -.634E+02 -.274E+03 0.616E+02 0.684E+02 0.271E+03 -.430E+01 -.488E+01 0.359E+01 0.974E-04 0.189E-03 -.365E-02
-.353E+02 0.318E+02 -.316E+03 0.416E+02 -.349E+02 0.318E+03 -.669E+01 0.348E+01 -.233E+01 -.517E-03 0.281E-03 -.436E-02
0.154E+02 -.931E+02 -.328E+03 -.153E+02 0.101E+03 0.330E+03 -.654E-01 -.799E+01 -.213E+01 -.111E-03 -.363E-03 -.446E-02
-.104E+02 -.751E+02 -.171E+04 -.245E+02 0.741E+02 0.171E+04 0.346E+02 0.619E+00 -.144E+01 0.316E-05 0.214E-03 -.242E-01
0.161E+03 -.382E+01 -.183E+04 -.194E+03 -.186E+02 0.181E+04 0.342E+02 0.222E+02 0.184E+02 -.601E-03 0.695E-03 -.260E-01
-.185E+03 0.287E+03 -.161E+04 0.201E+03 -.329E+03 0.160E+04 -.153E+02 0.424E+02 0.108E+02 -.111E-03 0.107E-02 -.263E-01
0.261E+03 0.136E+02 -.162E+04 -.310E+03 -.201E+02 0.163E+04 0.486E+02 0.734E+01 -.857E+01 0.744E-03 0.459E-03 -.272E-01
-.180E+03 -.207E+03 -.168E+04 0.182E+03 0.212E+03 0.169E+04 -.273E+01 -.665E+01 -.438E+01 -.210E-03 0.966E-04 -.265E-01
-----------------------------------------------------------------------------------------------
-.854E+02 -.615E+02 -.193E+02 -.256E-12 -.142E-12 -.136E-10 0.854E+02 0.615E+02 0.127E+02 -.580E-03 0.262E-02 0.657E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00007 6.36562 0.02461 0.007915 0.005144 -0.027260
9.61765 8.76564 0.01919 0.009423 -0.007640 -0.006618
8.23249 6.36693 0.02655 -0.000764 -0.005841 -0.031669
6.84362 8.76571 0.02921 -0.006531 0.001931 -0.014340
12.38604 3.96550 0.02743 0.005362 -0.002426 -0.027422
11.00350 1.56262 0.03702 -0.004808 -0.003077 -0.020044
9.61657 3.96510 0.02899 0.005862 -0.004585 -0.028153
2.68907 1.56562 0.02645 -0.008027 0.000883 -0.000990
15.15901 8.76642 0.03351 -0.001079 -0.005526 -0.016768
13.77050 6.36690 0.02084 0.009582 0.002324 -0.017575
12.38625 8.76595 0.02455 0.006430 -0.002908 -0.012163
5.45980 6.36604 0.02195 -0.013625 0.002021 -0.036040
8.22986 1.56350 0.03151 -0.000252 -0.013037 -0.019489
6.84708 3.96288 0.02732 -0.007381 -0.001452 -0.044025
5.45805 1.56257 0.02769 0.014600 0.002744 -0.008735
4.07220 3.96290 0.02206 0.000107 0.005303 -0.035220
12.38602 7.16214 2.31874 0.020766 -0.000522 0.010752
11.00191 4.75888 2.32135 0.030987 -0.000227 -0.024367
9.61970 7.16228 2.31958 0.000671 0.011696 -0.033528
13.77147 4.76016 2.31172 0.007253 0.006988 -0.018882
11.00420 9.56109 2.32395 0.000879 -0.006026 0.000334
4.07787 2.36011 2.32359 -0.018578 0.006463 -0.030939
8.23467 9.56442 2.31441 -0.011729 0.023720 -0.013269
12.38997 2.35936 2.32616 0.022136 -0.001743 -0.007045
8.23363 4.75660 2.31826 -0.012038 0.023346 -0.075818
6.84423 7.16083 2.31578 -0.009115 0.018083 -0.051960
5.45820 4.75806 2.30536 -0.017537 0.006763 -0.039103
15.15861 7.16099 2.31678 -0.008524 0.001509 -0.022742
9.61679 2.35796 2.32694 0.019837 -0.017931 -0.038593
13.77248 9.56303 2.32797 0.000444 -0.027521 -0.004130
6.84803 2.35834 2.32554 -0.027572 -0.008307 -0.046763
16.54497 9.55971 2.33506 0.012122 -0.015847 -0.010712
5.45565 3.14793 4.56258 0.005382 0.019385 0.039587
4.06580 5.55494 4.54681 -0.000111 -0.001927 0.012813
2.67769 3.15106 4.57421 0.044350 0.012619 0.018267
12.38150 5.55330 4.57328 0.015151 -0.007773 -0.007566
6.84268 0.75476 4.58859 0.002139 -0.010452 -0.005384
11.00264 7.95665 4.58327 0.001775 0.007460 0.009858
4.07301 0.75665 4.58369 -0.002131 0.021666 0.009028
13.77332 7.96515 4.57678 0.000843 -0.008847 -0.000980
9.62532 5.55424 4.56595 -0.014421 0.041135 -0.047414
8.24447 3.14489 4.56945 -0.039422 0.022344 -0.105082
6.84759 5.55998 4.54059 0.012917 0.002084 0.015151
11.01097 3.14360 4.57922 0.021038 -0.007752 -0.040299
8.23171 7.98145 4.55654 -0.001968 -0.016548 0.021739
1.30208 0.75621 4.58896 -0.001359 0.011007 -0.003941
5.45905 7.96314 4.58079 0.006000 -0.018496 -0.009123
9.62025 0.75272 4.59294 -0.004875 -0.001552 -0.009562
6.83727 3.94030 6.79400 0.044941 0.021166 0.141875
5.45455 1.54018 6.89412 0.005489 0.035456 -0.066124
4.04489 3.94078 6.83081 0.057138 0.040768 0.030079
8.23191 1.54148 6.87838 0.000628 0.039051 0.015417
5.45841 6.36385 6.81313 -0.003396 -0.015083 0.026772
15.15532 8.75340 6.89606 -0.006879 0.006531 -0.023573
13.75172 6.36274 6.84022 0.032442 -0.008845 0.016590
12.38307 8.75402 6.89083 0.017738 0.011000 -0.009110
2.67975 1.54577 6.88896 0.009964 0.009192 -0.009601
12.38317 3.95124 6.88820 0.004733 0.000176 -0.046638
11.00142 1.54675 6.89850 -0.002604 0.013623 -0.030344
9.64124 3.94690 6.83471 -0.053516 0.007360 0.041607
9.62160 8.76552 6.88704 -0.025747 -0.021579 -0.024753
8.25632 6.39483 6.80515 -0.023587 0.029150 -0.180206
6.84637 8.76462 6.89157 0.019999 -0.027290 -0.047239
11.00485 6.35587 6.89155 -0.005826 0.016797 -0.052423
8.26792 4.04888 9.65735 -0.093828 0.194884 -1.762040
8.29655 5.46580 8.74642 0.301869 0.188815 -0.208060
5.54948 4.80417 9.53996 -0.413525 0.352467 -0.088902
4.73516 6.15166 9.49873 0.004394 0.026437 0.117184
7.71506 4.82605 9.23097 -0.166699 -0.365928 0.674246
4.69889 5.21284 9.23859 0.353523 -0.306557 0.244456
8.38441 3.27207 10.89925 0.965383 0.321313 0.870250
6.41437 4.37664 11.66485 -0.115448 0.904335 0.562505
7.83707 4.56143 11.42470 -0.979316 -1.531895 0.664214
-----------------------------------------------------------------------------------
total drift: -0.000405 -0.000125 0.012368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1741267184 eV
energy without entropy= -454.1726551559 energy(sigma->0) = -454.17363620
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.214 7.203 7.792
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.203 7.793
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.792
12 0.375 0.214 7.204 7.792
13 0.376 0.214 7.203 7.792
14 0.375 0.214 7.203 7.793
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.365 0.273 7.199 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.840
26 0.366 0.274 7.198 7.839
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.199 7.838
29 0.366 0.275 7.198 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.198 7.841
42 0.367 0.277 7.198 7.842
43 0.368 0.276 7.199 7.843
44 0.367 0.276 7.198 7.841
45 0.367 0.274 7.202 7.842
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.216 7.216 7.800
50 0.374 0.212 7.207 7.793
51 0.367 0.213 7.209 7.789
52 0.375 0.214 7.204 7.793
53 0.368 0.217 7.211 7.796
54 0.374 0.213 7.205 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.216 7.201 7.792
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.218 7.213 7.808
61 0.377 0.217 7.200 7.794
62 0.385 0.226 7.225 7.835
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 1.115 0.820 0.375 2.311
66 1.162 0.681 0.347 2.191
67 1.148 0.617 0.339 2.104
68 1.177 0.630 0.351 2.159
69 0.150 0.636 0.000 0.787
70 0.148 0.638 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.526 0.691 0.100 1.316
--------------------------------------------------
tot 29.44 21.62 462.40 513.46
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5395.374
User time (sec): 4428.564
System time (sec): 966.809
Elapsed time (sec): 5400.003
Maximum memory used (kb): 206220.
Average memory used (kb): N/A
Minor page faults: 547374
Major page faults: 10
Voluntary context switches: 3160