./iterations/neb0_image03_iter44_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 06:15:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 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 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 14 2.77 1 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 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 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 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 2.77 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 1 2.80 10 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 24 2.77 20 2.77 17 2.77
44 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 21 2.77 23 2.77 41 2.77 18 2.77 26 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 22 2.77 18 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 30 2.77 38 2.77 17 2.77 19 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 24 2.77 23 2.77
20 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 22 2.77 32 2.77 46 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.77 32 2.77 27 2.77 28 2.77 25 2.77 19 2.77
23 2.78 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 33 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 27 2.77 26 2.77 17 2.77
30 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 30 2.77 31 2.77 48 2.77 32 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77
28 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 25 2.77 27 2.77 37 2.77 29 2.77
21 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.328 0.157- 49 2.75 22 2.76 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 43 2.78
34 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 44 2.77 22 2.77 46 2.77 39 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 48 2.77 31 2.77 21 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 37 2.77
41 2.77 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 23 2.77 33 2.77 38 2.77 35 2.77 46 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.77 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 43 2.77 44 2.77 19 2.77
38 2.77 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.158- 29 2.75 49 2.76 48 2.76 44 2.76 31 2.76 37 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.77 33 2.78 47 2.78 45 2.78
42 2.78 34 2.78 49 2.78 62 2.80
44 0.829 0.328 0.158- 24 2.76 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.77 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 19 2.76 39 2.76 26 2.76 46 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 24 2.77 47 2.77 48 2.77 39 2.77
23 2.77 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.76 46 2.77 48 2.77 26 2.77 28 2.77 45 2.77 40 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 32 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 60 2.79 53 2.79 51 2.79
62 2.82
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.82
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 68 2.74 47 2.75 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.79
55 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 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 0.236- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 41 2.80
62 2.80
61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.665 0.235- 66 2.21 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80
60 2.80 49 2.82
63 0.162 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 56 2.77 61 2.77 41 2.81 36 2.81
38 2.81
65 0.540 0.405 0.332- 69 1.11 71 1.37 66 1.79 73 1.88
66 0.457 0.573 0.305- 69 1.02 65 1.79 62 2.21
67 0.252 0.497 0.327- 70 0.97 68 1.56
68 0.109 0.637 0.325- 70 0.98 67 1.56 53 2.74
69 0.444 0.496 0.319- 66 1.02 65 1.11
70 0.156 0.538 0.317- 67 0.97 68 0.98
71 0.589 0.346 0.374- 65 1.37
72 0.343 0.466 0.400-
73 0.461 0.486 0.389- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660829960 0.663035180 0.000903940
0.411045300 0.912987630 0.000695400
0.411079990 0.663121950 0.000994980
0.160955170 0.913012840 0.000987030
0.910958450 0.412962110 0.001012800
0.911191840 0.162845550 0.001186650
0.661006150 0.413035220 0.000981580
0.161042420 0.163105970 0.000916990
0.910984570 0.913033960 0.001170150
0.910747210 0.663086310 0.000873270
0.660880860 0.913002040 0.000909350
0.161064120 0.663039110 0.000932970
0.661029110 0.162898160 0.001055880
0.411203800 0.412873980 0.001028800
0.410991970 0.162851520 0.000997540
0.161036480 0.412842100 0.000913270
0.744371710 0.745992740 0.079863270
0.744469490 0.495839460 0.079959070
0.494607730 0.746071150 0.079939190
0.994524520 0.495895700 0.079794250
0.494589600 0.995959340 0.079958280
0.244848350 0.246110560 0.080078000
0.244684650 0.996158490 0.079730240
0.994843710 0.246060030 0.080124140
0.494734270 0.495762310 0.079978690
0.244593060 0.745841890 0.079900790
0.244623030 0.495780250 0.079702300
0.994559930 0.745810740 0.079860120
0.744587380 0.245921400 0.080076790
0.744325590 0.996150960 0.080095500
0.494618240 0.245943170 0.080087370
0.994692580 0.995670000 0.080276270
0.328397160 0.328463840 0.157487800
0.077730040 0.578763140 0.156899970
0.077964860 0.328540800 0.157722050
0.827638500 0.578474610 0.157413050
0.578136360 0.079032440 0.157896600
0.578130880 0.828779650 0.157666870
0.328172380 0.078747010 0.157670750
0.827684290 0.829589680 0.157470880
0.578736870 0.578219700 0.157575290
0.579471280 0.327988950 0.157626020
0.328587500 0.578777400 0.156960650
0.828641310 0.328171290 0.157716180
0.327479790 0.830159860 0.157181260
0.077999550 0.078921270 0.157749680
0.077963510 0.829191130 0.157728420
0.828121800 0.078914320 0.157972770
0.412495290 0.409967950 0.234845610
0.412046500 0.160374840 0.237030620
0.160072370 0.410796870 0.235591610
0.662266680 0.160943290 0.237320280
0.161453230 0.662910910 0.234882250
0.910989680 0.912084210 0.237131360
0.909020070 0.662853270 0.235517000
0.661147910 0.911925150 0.236933300
0.161599940 0.160827560 0.236914890
0.910902530 0.411501420 0.236953090
0.911755320 0.161294310 0.237106610
0.663630000 0.410780960 0.236502560
0.411711700 0.912127480 0.236901450
0.412145610 0.664861870 0.235278360
0.161605460 0.912508720 0.237017220
0.661577360 0.661485130 0.237040840
0.540135230 0.405316340 0.331768840
0.457264310 0.572724160 0.304851950
0.251579620 0.497425560 0.326864270
0.109207030 0.637085710 0.325378290
0.443667670 0.496330070 0.318854130
0.155652560 0.538478580 0.316678330
0.589431110 0.346297890 0.374045990
0.343090720 0.465879920 0.399761860
0.461138970 0.486100360 0.388887550
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)
0.66082996 0.66303518 0.00090394
0.41104530 0.91298763 0.00069540
0.41107999 0.66312195 0.00099498
0.16095517 0.91301284 0.00098703
0.91095845 0.41296211 0.00101280
0.91119184 0.16284555 0.00118665
0.66100615 0.41303522 0.00098158
0.16104242 0.16310597 0.00091699
0.91098457 0.91303396 0.00117015
0.91074721 0.66308631 0.00087327
0.66088086 0.91300204 0.00090935
0.16106412 0.66303911 0.00093297
0.66102911 0.16289816 0.00105588
0.41120380 0.41287398 0.00102880
0.41099197 0.16285152 0.00099754
0.16103648 0.41284210 0.00091327
0.74437171 0.74599274 0.07986327
0.74446949 0.49583946 0.07995907
0.49460773 0.74607115 0.07993919
0.99452452 0.49589570 0.07979425
0.49458960 0.99595934 0.07995828
0.24484835 0.24611056 0.08007800
0.24468465 0.99615849 0.07973024
0.99484371 0.24606003 0.08012414
0.49473427 0.49576231 0.07997869
0.24459306 0.74584189 0.07990079
0.24462303 0.49578025 0.07970230
0.99455993 0.74581074 0.07986012
0.74458738 0.24592140 0.08007679
0.74432559 0.99615096 0.08009550
0.49461824 0.24594317 0.08008737
0.99469258 0.99567000 0.08027627
0.32839716 0.32846384 0.15748780
0.07773004 0.57876314 0.15689997
0.07796486 0.32854080 0.15772205
0.82763850 0.57847461 0.15741305
0.57813636 0.07903244 0.15789660
0.57813088 0.82877965 0.15766687
0.32817238 0.07874701 0.15767075
0.82768429 0.82958968 0.15747088
0.57873687 0.57821970 0.15757529
0.57947128 0.32798895 0.15762602
0.32858750 0.57877740 0.15696065
0.82864131 0.32817129 0.15771618
0.32747979 0.83015986 0.15718126
0.07799955 0.07892127 0.15774968
0.07796351 0.82919113 0.15772842
0.82812180 0.07891432 0.15797277
0.41249529 0.40996795 0.23484561
0.41204650 0.16037484 0.23703062
0.16007237 0.41079687 0.23559161
0.66226668 0.16094329 0.23732028
0.16145323 0.66291091 0.23488225
0.91098968 0.91208421 0.23713136
0.90902007 0.66285327 0.23551700
0.66114791 0.91192515 0.23693330
0.16159994 0.16082756 0.23691489
0.91090253 0.41150142 0.23695309
0.91175532 0.16129431 0.23710661
0.66363000 0.41078096 0.23650256
0.41171170 0.91212748 0.23690145
0.41214561 0.66486187 0.23527836
0.16160546 0.91250872 0.23701722
0.66157736 0.66148513 0.23704084
0.54013523 0.40531634 0.33176884
0.45726431 0.57272416 0.30485195
0.25157962 0.49742556 0.32686427
0.10920703 0.63708571 0.32537829
0.44366767 0.49633007 0.31885413
0.15565256 0.53847858 0.31667833
0.58943111 0.34629789 0.37404599
0.34309072 0.46587992 0.39976186
0.46113897 0.48610036 0.38888755
position of ions in cartesian coordinates (Angst):
11.00205695 6.36615644 0.02626164
9.61831835 8.76608400 0.02020305
8.23358524 6.36698957 0.02890657
6.84573406 8.76632605 0.02867560
12.38893891 3.96507075 0.02942428
11.00501802 1.56356748 0.03447504
9.61814826 3.96577272 0.02851727
2.68963073 1.56606791 0.02664077
15.16135141 8.76652884 0.03399568
13.77314771 6.36664737 0.02537060
12.38829987 8.76622236 0.02641881
5.46122530 6.36619418 0.02710503
8.23178072 1.56407262 0.03067586
6.84772099 3.96422456 0.02988912
5.45938563 1.56362480 0.02898094
4.07396443 3.96391847 0.02653270
12.38814692 7.16267648 2.32022061
11.00251899 4.76082064 2.32300383
9.61947354 7.16342933 2.32242627
13.77516564 4.76136063 2.31821541
11.00451503 9.56273990 2.32298088
4.07891035 2.36303951 2.32645903
8.23494805 9.56465204 2.31635577
12.39375311 2.36255434 2.32779951
8.23330213 4.76007989 2.32357384
6.84631523 7.16122809 2.32131066
5.46044350 4.76025214 2.31554404
15.16094956 7.16092900 2.32012909
9.61841794 2.36122328 2.32642388
13.77437499 9.56457974 2.32696745
6.84715599 2.36143231 2.32673125
16.54750236 9.55996179 2.33221926
5.46172880 3.15375753 4.57540042
4.07012920 5.55701538 4.55832254
2.68563778 3.15449646 4.58220595
12.38268917 5.55424505 4.57322875
6.84785180 0.75883285 4.58727705
11.00397665 7.95755801 4.58060284
4.07494411 0.75609229 4.58071556
13.77524048 7.96533554 4.57490886
9.62172883 5.55179752 4.57794222
8.24272970 3.14919786 4.57941605
6.85143959 5.55715230 4.56008544
11.00626347 3.15094860 4.58203541
8.23268443 7.97081015 4.56649470
1.30226919 0.75776545 4.58300867
5.46095251 7.96150885 4.58239101
9.61876036 0.75769872 4.58948997
6.84593018 3.93632221 6.82283138
5.45734775 1.53984487 6.88631119
4.05193781 3.94428112 6.84450448
8.23466481 1.54530286 6.89472651
5.46482865 6.36496326 6.82389586
15.15614317 8.75740978 6.88923793
13.75270724 6.36440983 6.84233687
12.38529094 8.75588256 6.88348381
2.68318164 1.54419168 6.88294895
12.38022166 3.95104588 6.88405875
11.00266605 1.54867320 6.88851888
9.63474224 3.94412836 6.87096977
9.62093846 8.75782524 6.88255849
8.25504482 6.38369547 6.83540381
6.85014920 8.76148573 6.88592188
11.00175067 6.35127358 6.88660810
8.23527535 3.89165961 9.63868497
8.24451057 5.49903189 8.85668440
5.54669120 4.77604964 9.49619538
4.74241962 6.11700166 9.45302408
7.67027924 4.76553125 9.26348150
4.71073290 5.17022171 9.20026926
8.45464801 3.32499181 10.86693814
6.38639388 4.47316303 11.61404619
7.80727390 4.66731032 11.29812125
--------------------------------------------------------------------------------------------------------
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 4624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228905E+04 (-0.2538636E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14434.667217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737999
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404806.04537523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07762959
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00443938
eigenvalues EBANDS = 2475.87810922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.90489909 eV
energy without entropy = 4228.90045971 energy(sigma->0) = 4228.90341930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331530E+04 (-0.3929814E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14434.667217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737999
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404806.04537523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07762959
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00400985
eigenvalues EBANDS = -1855.65153372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.62517337 eV
energy without entropy = -102.62918323 energy(sigma->0) = -102.62650999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3230376E+03 (-0.3022995E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14434.667217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737999
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404806.04537523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07762959
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01070086
eigenvalues EBANDS = -2178.69584748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.66279613 eV
energy without entropy = -425.67349699 energy(sigma->0) = -425.66636308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8680391E+01 (-0.8567011E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14434.667217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737999
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404806.04537523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07762959
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128185
eigenvalues EBANDS = -2187.37681981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34318746 eV
energy without entropy = -434.35446931 energy(sigma->0) = -434.34694808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3051891E+00 (-0.3043100E+00)
number of electron 674.0000008 magnetization 69.8722433
augmentation part 188.3149207 magnetization 53.6373835
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14434.667217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98508E+01 rms(broyden)= 0.98504E+01
rms(prec ) = 0.99269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737999
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404806.04537523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07762959
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01140374
eigenvalues EBANDS = -2187.68213085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.64837661 eV
energy without entropy = -434.65978036 energy(sigma->0) = -434.65217786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4712516E+02 (-0.1099846E+02)
number of electron 674.0000009 magnetization 67.3130624
augmentation part 199.4848490 magnetization 50.0890601
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.811942 electrons x Angstroem
Tr[quadrupol] -14421.403856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019287 eV
added-field ion interaction 6.847048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73159E+01 rms(broyden)= 0.73152E+01
rms(prec ) = 0.78730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48005384
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -403968.12791797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.56139448
PAW double counting = 51974.31206820 -50266.25165751
entropy T*S EENTRO = 0.00017864
eigenvalues EBANDS = -2899.97812778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.52321566 eV
energy without entropy = -387.52339430 energy(sigma->0) = -387.52327521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.4097446E+03 (-0.4285624E+02)
number of electron 674.0000008 magnetization 65.9154955
augmentation part 181.8992129 magnetization 45.4279383
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.501932 electrons x Angstroem
Tr[quadrupol] -14439.151391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.236783 eV
added-field ion interaction -132.427942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15475E+02 rms(broyden)= 0.15474E+02
rms(prec ) = 0.20489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
1.0063 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.98756804
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404774.60285254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.86114012
PAW double counting = 55615.63251285 -53938.54467244
entropy T*S EENTRO = -0.00838252
eigenvalues EBANDS = -2322.07395015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -797.26784420 eV
energy without entropy = -797.25946168 energy(sigma->0) = -797.26505003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9915
total energy-change (2. order) : 0.3076173E+03 (-0.9558378E+01)
number of electron 674.0000009 magnetization 62.9298302
augmentation part 195.3183690 magnetization 51.4372616
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.160743 electrons x Angstroem
Tr[quadrupol] -14439.967035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039417 eV
added-field ion interaction 34.031123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88870E+01 rms(broyden)= 0.88867E+01
rms(prec ) = 0.99546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.3495 0.3275 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.64399875
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404614.30753719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50484594
PAW double counting = 57489.61734275 -55835.52496347
entropy T*S EENTRO = -0.00070395
eigenvalues EBANDS = -2319.06433986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.65056460 eV
energy without entropy = -489.64986065 energy(sigma->0) = -489.65032995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.5319397E+02 (-0.6837702E+01)
number of electron 674.0000009 magnetization 60.3051115
augmentation part 199.3284885 magnetization 50.0135459
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.270288 electrons x Angstroem
Tr[quadrupol] -14420.327620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047208 eV
added-field ion interaction -25.872566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64841E+01 rms(broyden)= 0.64839E+01
rms(prec ) = 0.90172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.6823 0.6626 0.3417 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.73251919
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -403973.96356121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.02103826
PAW double counting = 60308.58786580 -58685.56789957
entropy T*S EENTRO = 0.00187540
eigenvalues EBANDS = -2820.74922261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.45659231 eV
energy without entropy = -436.45846771 energy(sigma->0) = -436.45721744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.6913020E+02 (-0.3252683E+01)
number of electron 674.0000009 magnetization 58.1583167
augmentation part 199.9795227 magnetization 41.2963757
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.158272 electrons x Angstroem
Tr[quadrupol] -14446.167038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039249 eV
added-field ion interaction -30.502797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22393E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.23413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.9611 0.5791 0.5791 0.3315 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.11024644
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404588.34577335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54219260
PAW double counting = 60717.43413942 -59090.31384078
entropy T*S EENTRO = 0.00031971
eigenvalues EBANDS = -2141.23446871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.32639224 eV
energy without entropy = -367.32671195 energy(sigma->0) = -367.32649881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) :-0.3803215E+01 (-0.1296235E+01)
number of electron 674.0000009 magnetization 56.8648311
augmentation part 201.3119699 magnetization 41.6694496
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.278954 electrons x Angstroem
Tr[quadrupol] -14439.024505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002277 eV
added-field ion interaction -10.675374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22296E+01 rms(broyden)= 0.22290E+01
rms(prec ) = 0.23844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.0750 0.1189 0.5178 0.5178 0.5641 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.97464230
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404402.97092173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76264164
PAW double counting = 61528.21499200 -59908.99848380
entropy T*S EENTRO = -0.00154231
eigenvalues EBANDS = -2339.59172798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.12960745 eV
energy without entropy = -371.12806513 energy(sigma->0) = -371.12909334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.2232720E+00 (-0.3674050E+00)
number of electron 674.0000009 magnetization 54.8798395
augmentation part 201.2544379 magnetization 37.3384326
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.222970 electrons x Angstroem
Tr[quadrupol] -14439.605065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 9.198147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17691E+01 rms(broyden)= 0.17690E+01
rms(prec ) = 0.21902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.1726 0.6606 0.6606 0.6814 0.1189 0.3189 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84898465
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404408.35875321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84347484
PAW double counting = 61768.93631468 -60150.88022666
entropy T*S EENTRO = 0.00296478
eigenvalues EBANDS = -2353.22643097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.35287946 eV
energy without entropy = -371.35584424 energy(sigma->0) = -371.35386772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) :-0.4279585E+01 (-0.2488885E+00)
number of electron 674.0000009 magnetization 53.3607713
augmentation part 200.8528397 magnetization 37.7399494
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.277169 electrons x Angstroem
Tr[quadrupol] -14436.416744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002247 eV
added-field ion interaction 10.607056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14509E+01 rms(broyden)= 0.14508E+01
rms(prec ) = 0.15562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
2.0848 0.8032 0.8032 0.5470 0.5470 0.1189 0.2783 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25710117
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404376.30668289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34260687
PAW double counting = 62037.20503657 -60420.47913077
entropy T*S EENTRO = -0.00767398
eigenvalues EBANDS = -2386.12451419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.63246480 eV
energy without entropy = -375.62479082 energy(sigma->0) = -375.62990681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.3748997E+01 (-0.1656904E+00)
number of electron 674.0000009 magnetization 52.1897734
augmentation part 200.6682645 magnetization 35.9556130
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.182778 electrons x Angstroem
Tr[quadrupol] -14434.257086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction 5.904107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13267E+01 rms(broyden)= 0.13266E+01
rms(prec ) = 0.15448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
1.9383 0.9882 0.9882 0.5374 0.5374 0.1189 0.2610 0.2610 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.55542171
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404351.03961730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91709282
PAW double counting = 61953.00170818 -60334.32117953
entropy T*S EENTRO = -0.00247226
eigenvalues EBANDS = -2409.97320790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.38146184 eV
energy without entropy = -379.37898958 energy(sigma->0) = -379.38063775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.2937657E+01 (-0.1156127E+00)
number of electron 674.0000009 magnetization 49.8055314
augmentation part 200.5165580 magnetization 33.8555763
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.122325 electrons x Angstroem
Tr[quadrupol] -14434.343765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 2.856415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11206E+01 rms(broyden)= 0.11206E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
1.6960 1.3185 1.3185 0.5225 0.5225 0.4972 0.1189 0.3245 0.3245 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50826972
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404357.55907928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.09003190
PAW double counting = 61748.19980145 -60126.59470192
entropy T*S EENTRO = -0.00140078
eigenvalues EBANDS = -2404.44283225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31911873 eV
energy without entropy = -382.31771795 energy(sigma->0) = -382.31865180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.5516950E+01 (-0.2013234E+00)
number of electron 674.0000009 magnetization 47.4436920
augmentation part 200.2959950 magnetization 32.3865092
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.291806 electrons x Angstroem
Tr[quadrupol] -14434.083910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002491 eV
added-field ion interaction 4.202060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10083E+01 rms(broyden)= 0.10082E+01
rms(prec ) = 0.10840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.8595 1.8595 1.0531 0.6818 0.5634 0.5634 0.1189 0.3225 0.3225 0.2734
0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85186111
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404365.12875282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.37917166
PAW double counting = 61715.82093858 -60093.27334593
entropy T*S EENTRO = -0.00139597
eigenvalues EBANDS = -2400.96533750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.83606843 eV
energy without entropy = -387.83467246 energy(sigma->0) = -387.83560311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.3478903E+01 (-0.9180563E-01)
number of electron 674.0000009 magnetization 45.9084114
augmentation part 200.2512039 magnetization 31.2545548
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.421450 electrons x Angstroem
Tr[quadrupol] -14433.707821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005196 eV
added-field ion interaction 17.386029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67770E+00 rms(broyden)= 0.67767E+00
rms(prec ) = 0.70747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.9661 1.9661 0.8585 0.8585 0.5846 0.5846 0.4967 0.1189 0.3057 0.2938
0.2938 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.03312541
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404352.45116264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.53453226
PAW double counting = 61768.91587605 -60146.99386586
entropy T*S EENTRO = -0.00170143
eigenvalues EBANDS = -2426.83256723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.31497101 eV
energy without entropy = -391.31326958 energy(sigma->0) = -391.31440387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.2470044E+01 (-0.3079887E-01)
number of electron 674.0000009 magnetization 43.7863758
augmentation part 200.2931332 magnetization 29.6464207
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.428601 electrons x Angstroem
Tr[quadrupol] -14433.395022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005374 eV
added-field ion interaction 22.796192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66748E+00 rms(broyden)= 0.66747E+00
rms(prec ) = 0.71186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.0622 2.0622 0.9103 0.9103 0.5824 0.5824 0.5618 0.5618 0.1189 0.3148
0.3148 0.2424 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.44310997
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404336.28469003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.62784522
PAW double counting = 61739.35008372 -60117.48613187
entropy T*S EENTRO = -0.00684865
eigenvalues EBANDS = -2448.90917538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.78501458 eV
energy without entropy = -393.77816593 energy(sigma->0) = -393.78273170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.2305401E+01 (-0.4535428E-01)
number of electron 674.0000009 magnetization 39.6899591
augmentation part 200.3326064 magnetization 26.3647116
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.447711 electrons x Angstroem
Tr[quadrupol] -14432.900504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005864 eV
added-field ion interaction 23.812602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67727E+00 rms(broyden)= 0.67726E+00
rms(prec ) = 0.73113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
2.5567 2.0321 1.2586 1.2586 0.5633 0.5633 0.6364 0.6364 0.1189 0.3158
0.3158 0.2039 0.2572 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.45903063
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404324.32724750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.09508875
PAW double counting = 61695.49652288 -60073.50338815
entropy T*S EENTRO = -0.01425452
eigenvalues EBANDS = -2462.77696039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.09041586 eV
energy without entropy = -396.07616134 energy(sigma->0) = -396.08566435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12402
total energy-change (2. order) :-0.3725516E+01 (-0.1329385E+00)
number of electron 674.0000009 magnetization 35.8137254
augmentation part 200.3329106 magnetization 23.9838732
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.484738 electrons x Angstroem
Tr[quadrupol] -14432.719255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006874 eV
added-field ion interaction 27.228269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64444E+00 rms(broyden)= 0.64443E+00
rms(prec ) = 0.68377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
3.2157 1.9933 1.4126 1.4126 0.5680 0.5680 0.6426 0.6426 0.1189 0.3500
0.3073 0.3073 0.2673 0.2048 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.87368698
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404318.04552511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.67958708
PAW double counting = 61618.34945964 -59995.89632414
entropy T*S EENTRO = -0.01520488
eigenvalues EBANDS = -2474.24240380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.81593179 eV
energy without entropy = -399.80072691 energy(sigma->0) = -399.81086349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.3437887E+01 (-0.1014701E+00)
number of electron 674.0000009 magnetization 30.0057723
augmentation part 200.2382873 magnetization 19.3849590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.497109 electrons x Angstroem
Tr[quadrupol] -14432.790656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007230 eV
added-field ion interaction 24.956766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48767E+00 rms(broyden)= 0.48766E+00
rms(prec ) = 0.49836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
4.4462 2.2129 1.5595 1.5595 0.6989 0.6989 0.5740 0.5740 0.5620 0.1189
0.3115 0.3115 0.3296 0.2502 0.2056 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.60182887
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404323.01403281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.13819620
PAW double counting = 61542.17607651 -59919.08937132
entropy T*S EENTRO = -0.01457579
eigenvalues EBANDS = -2468.53273258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25381848 eV
energy without entropy = -403.23924269 energy(sigma->0) = -403.24895989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13025
total energy-change (2. order) :-0.5218961E+01 (-0.1901624E+00)
number of electron 674.0000009 magnetization 25.6438276
augmentation part 200.0148878 magnetization 17.1671047
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.399530 electrons x Angstroem
Tr[quadrupol] -14433.657724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004670 eV
added-field ion interaction 16.481796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44794E+00 rms(broyden)= 0.44792E+00
rms(prec ) = 0.45878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
5.5687 2.2854 1.6140 1.6140 0.7403 0.7403 0.5720 0.5720 0.5221 0.4476
0.1189 0.3108 0.3108 0.2906 0.2563 0.2045 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12941837
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404342.89915326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97004934
PAW double counting = 61402.69598116 -59778.54903381
entropy T*S EENTRO = -0.01922600
eigenvalues EBANDS = -2442.28160799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.47277976 eV
energy without entropy = -408.45355375 energy(sigma->0) = -408.46637109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12197
total energy-change (2. order) :-0.2491056E+01 (-0.8600387E-01)
number of electron 674.0000009 magnetization 23.7211242
augmentation part 199.9344243 magnetization 17.1732242
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.279796 electrons x Angstroem
Tr[quadrupol] -14434.621245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002290 eV
added-field ion interaction 10.707583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46805E+00 rms(broyden)= 0.46804E+00
rms(prec ) = 0.47949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
5.7347 2.3010 1.6260 1.6260 0.7458 0.7458 0.5712 0.5712 0.4878 0.4878
0.1189 0.3106 0.3106 0.2853 0.2600 0.2028 0.2028 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.35758488
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404355.06843222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89306343
PAW double counting = 61315.24462623 -59690.76508277
entropy T*S EENTRO = -0.02971388
eigenvalues EBANDS = -2425.07667412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96383600 eV
energy without entropy = -410.93412213 energy(sigma->0) = -410.95393138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.7324244E+00 (-0.1690331E-01)
number of electron 674.0000009 magnetization 24.0847585
augmentation part 199.9168641 magnetization 18.5099249
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.206183 electrons x Angstroem
Tr[quadrupol] -14435.141865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 6.044940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47459E+00 rms(broyden)= 0.47459E+00
rms(prec ) = 0.48315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
5.6321 2.2739 1.6083 1.6083 0.7585 0.7585 0.5708 0.5708 0.4133 0.5248
0.5248 0.1189 0.3095 0.3095 0.3062 0.2562 0.2078 0.2078 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69598923
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404361.06487501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25583610
PAW double counting = 61285.73482987 -59661.27522577
entropy T*S EENTRO = -0.03099534
eigenvalues EBANDS = -2414.49261190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69626038 eV
energy without entropy = -411.66526504 energy(sigma->0) = -411.68592860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) : 0.1169610E+00 (-0.1407518E-02)
number of electron 674.0000009 magnetization 26.2487396
augmentation part 199.9229877 magnetization 20.4699398
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.220692 electrons x Angstroem
Tr[quadrupol] -14435.021667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001425 eV
added-field ion interaction 7.128808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47540E+00 rms(broyden)= 0.47540E+00
rms(prec ) = 0.48568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
5.6063 2.2463 1.5819 1.5819 1.2604 0.7941 0.7941 0.5697 0.5697 0.5636
0.5636 0.1189 0.3091 0.3091 0.3148 0.2747 0.2486 0.2068 0.2001 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77967515
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404359.39004972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36286506
PAW double counting = 61291.12700919 -59666.67951838
entropy T*S EENTRO = -0.03131387
eigenvalues EBANDS = -2417.22875922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57929935 eV
energy without entropy = -411.54798548 energy(sigma->0) = -411.56886140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11636
total energy-change (2. order) : 0.6127273E+00 (-0.1021503E-01)
number of electron 674.0000009 magnetization 29.3791731
augmentation part 199.9720423 magnetization 22.2575964
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.282406 electrons x Angstroem
Tr[quadrupol] -14434.162468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002333 eV
added-field ion interaction 9.122271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46091E+00 rms(broyden)= 0.46090E+00
rms(prec ) = 0.47895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
5.8620 2.9055 2.2369 1.5616 1.5616 0.8838 0.8838 0.5679 0.5679 0.5886
0.5886 0.5258 0.1189 0.3116 0.3116 0.3220 0.2610 0.2526 0.2052 0.1998
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.77223059
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404347.29433572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95603465
PAW double counting = 61319.88394837 -59695.52973385
entropy T*S EENTRO = -0.02677038
eigenvalues EBANDS = -2431.20873811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96657201 eV
energy without entropy = -410.93980163 energy(sigma->0) = -410.95764855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12746
total energy-change (2. order) : 0.2615131E+00 (-0.1519548E-01)
number of electron 674.0000009 magnetization 34.4075765
augmentation part 199.9957770 magnetization 25.6097296
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.342299 electrons x Angstroem
Tr[quadrupol] -14433.384224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003428 eV
added-field ion interaction 11.056949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47780E+00 rms(broyden)= 0.47779E+00
rms(prec ) = 0.48719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
5.8852 4.8538 2.2480 1.5568 1.5568 0.9505 0.9505 0.5689 0.5689 0.6209
0.6209 0.5359 0.1189 0.3454 0.3112 0.3112 0.2969 0.2544 0.2383 0.2054
0.1997 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70581321
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404337.77840408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47230919
PAW double counting = 61349.94273759 -59725.61980037
entropy T*S EENTRO = -0.00979514
eigenvalues EBANDS = -2442.89871170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70505887 eV
energy without entropy = -410.69526373 energy(sigma->0) = -410.70179382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13375
total energy-change (2. order) : 0.4774063E+00 (-0.1989033E-01)
number of electron 674.0000009 magnetization 27.6534248
augmentation part 199.9736085 magnetization 17.4770103
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.434282 electrons x Angstroem
Tr[quadrupol] -14432.367105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005518 eV
added-field ion interaction 12.732446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68087E+00 rms(broyden)= 0.68087E+00
rms(prec ) = 0.68908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
7.1931 2.2154 1.4507 1.4507 1.5880 1.5880 0.9824 0.9824 0.5692 0.5692
0.6450 0.6450 0.5760 0.1189 0.3398 0.3117 0.3117 0.3052 0.2535 0.2448
0.2053 0.1997 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37922136
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404328.59759917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48051243
PAW double counting = 61387.63284698 -59763.23811032
entropy T*S EENTRO = -0.00357961
eigenvalues EBANDS = -2454.36173668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22765257 eV
energy without entropy = -410.22407296 energy(sigma->0) = -410.22645936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13697
total energy-change (2. order) :-0.1523118E+01 (-0.3265275E-01)
number of electron 674.0000009 magnetization 19.2254301
augmentation part 199.9735081 magnetization 10.8554649
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.246816 electrons x Angstroem
Tr[quadrupol] -14434.445688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001782 eV
added-field ion interaction 6.499835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56444E+00 rms(broyden)= 0.56444E+00
rms(prec ) = 0.58350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
9.7316 2.1854 1.7544 1.7544 1.7127 1.7127 0.9947 0.9947 0.5696 0.5696
0.6589 0.6589 0.5869 0.1189 0.3659 0.3118 0.3118 0.3114 0.2631 0.2488
0.2418 0.2053 0.1997 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.15034555
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404353.94623552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63643864
PAW double counting = 61333.13238870 -59708.82369496
entropy T*S EENTRO = -0.01337078
eigenvalues EBANDS = -2422.36743500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75077094 eV
energy without entropy = -411.73740016 energy(sigma->0) = -411.74631401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15105
total energy-change (2. order) :-0.6259757E+00 (-0.7062716E-01)
number of electron 674.0000009 magnetization 12.5600031
augmentation part 199.8989893 magnetization 8.0753790
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.034206 electrons x Angstroem
Tr[quadrupol] -14437.669690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.492578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61802E+00 rms(broyden)= 0.61799E+00
rms(prec ) = 0.62950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
13.7407 1.8775 1.8775 2.1911 1.8426 1.8426 1.0101 1.0101 0.5697 0.5697
0.6733 0.6733 0.5333 0.5333 0.1189 0.3127 0.3127 0.3292 0.3081 0.2538
0.2480 0.2053 0.1999 0.1775 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15968003
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404393.18339357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79375423
PAW double counting = 61272.93879244 -59648.92180686
entropy T*S EENTRO = -0.02797210
eigenvalues EBANDS = -2375.61659326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37674665 eV
energy without entropy = -412.34877456 energy(sigma->0) = -412.36742262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14075
total energy-change (2. order) :-0.1212969E+01 (-0.2998131E-01)
number of electron 674.0000009 magnetization 6.5791253
augmentation part 199.8437015 magnetization 4.7082725
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.232491 electrons x Angstroem
Tr[quadrupol] -14440.229681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -3.347913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58237E+00 rms(broyden)= 0.58235E+00
rms(prec ) = 0.59179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
16.1254 2.2016 1.8939 1.8939 1.8736 1.8736 0.9953 0.9953 0.5695 0.5695
0.6738 0.6738 0.5407 0.5407 0.1189 0.3288 0.3288 0.3101 0.3101 0.3080
0.2530 0.2419 0.2053 0.1998 0.1799 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30279800
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404421.23941085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48060409
PAW double counting = 61225.06409291 -59601.26388530
entropy T*S EENTRO = 0.00251656
eigenvalues EBANDS = -2344.41722314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58971529 eV
energy without entropy = -413.59223185 energy(sigma->0) = -413.59055414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.7848428E+00 (-0.1417211E-01)
number of electron 674.0000009 magnetization 6.1499320
augmentation part 199.8632814 magnetization 5.1467081
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.330155 electrons x Angstroem
Tr[quadrupol] -14441.403799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003189 eV
added-field ion interaction -17.560102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35442E+00 rms(broyden)= 0.35441E+00
rms(prec ) = 0.36678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
16.2024 2.1951 1.9003 1.9003 1.8813 1.8813 0.9783 0.9783 0.6679 0.6679
0.5695 0.5695 0.5343 0.5343 0.1189 0.3234 0.3234 0.3095 0.2975 0.2975
0.2523 0.2243 0.2060 0.2002 0.1808 0.1836 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.08900171
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404435.91885423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58611634
PAW double counting = 61184.89079021 -59561.31817708
entropy T*S EENTRO = 0.01517231
eigenvalues EBANDS = -2315.19939979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37455808 eV
energy without entropy = -414.38973040 energy(sigma->0) = -414.37961552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1461582E+00 (-0.8900943E-03)
number of electron 674.0000009 magnetization 6.1129727
augmentation part 199.8819953 magnetization 5.1674081
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.317130 electrons x Angstroem
Tr[quadrupol] -14441.068183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002942 eV
added-field ion interaction -22.544525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31540E+00 rms(broyden)= 0.31540E+00
rms(prec ) = 0.32577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
17.2360 2.1315 2.1315 2.0288 1.9381 1.9381 0.9853 0.9853 0.8518 0.8518
0.5696 0.5696 0.6620 0.6620 0.5662 0.5662 0.1189 0.3399 0.3127 0.3127
0.3105 0.2945 0.2534 0.2445 0.2053 0.1997 0.1768 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.10482491
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404431.94524466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39788185
PAW double counting = 61194.62834928 -59571.24894720
entropy T*S EENTRO = 0.01242635
eigenvalues EBANDS = -2313.95079928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52071632 eV
energy without entropy = -414.53314267 energy(sigma->0) = -414.52485844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.2097414E+00 (-0.2867804E-02)
number of electron 674.0000009 magnetization 4.9044101
augmentation part 199.9494970 magnetization 3.9953369
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.314967 electrons x Angstroem
Tr[quadrupol] -14440.489346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002902 eV
added-field ion interaction -25.210044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30422E+00 rms(broyden)= 0.30422E+00
rms(prec ) = 0.31972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
19.8235 2.1099 2.1099 2.1407 2.1407 1.6042 1.0638 1.0638 1.0759 1.0759
0.5694 0.5694 0.6582 0.6582 0.5640 0.5640 0.1189 0.3506 0.3119 0.3119
0.3195 0.3015 0.2533 0.2451 0.2052 0.1997 0.2182 0.1768 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.43934656
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404413.71251814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07702705
PAW double counting = 61239.21880646 -59616.50462272
entropy T*S EENTRO = 0.01214528
eigenvalues EBANDS = -2328.74143468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73045775 eV
energy without entropy = -414.74260303 energy(sigma->0) = -414.73450618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11791
total energy-change (2. order) :-0.1729806E+00 (-0.3045965E-02)
number of electron 674.0000009 magnetization 3.6858141
augmentation part 200.0249297 magnetization 2.9394861
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.370321 electrons x Angstroem
Tr[quadrupol] -14440.912238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004012 eV
added-field ion interaction -16.381751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24087E+00 rms(broyden)= 0.24087E+00
rms(prec ) = 0.27085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
21.4597 2.2787 2.2787 1.9450 1.9450 1.5682 1.1246 1.1246 1.1079 1.1079
0.5694 0.5694 0.6473 0.6473 0.5375 0.5215 0.5215 0.1189 0.3432 0.3126
0.3126 0.3043 0.2837 0.2530 0.2450 0.2052 0.1997 0.1765 0.1795 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26652955
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404395.97277868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74057446
PAW double counting = 61273.20675713 -59651.16807460
entropy T*S EENTRO = 0.00715073
eigenvalues EBANDS = -2354.46438942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90343840 eV
energy without entropy = -414.91058912 energy(sigma->0) = -414.90582197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.2695466E-01 (-0.1237594E-02)
number of electron 674.0000009 magnetization 2.3913258
augmentation part 200.0403488 magnetization 1.8467545
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.381510 electrons x Angstroem
Tr[quadrupol] -14441.475624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004258 eV
added-field ion interaction -10.046967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17215E+00 rms(broyden)= 0.17215E+00
rms(prec ) = 0.18448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
22.6242 2.5547 2.5547 1.7483 1.7483 1.5511 1.3110 1.3110 1.0901 1.0901
0.7335 0.7335 0.5691 0.5691 0.6341 0.5822 0.5822 0.1189 0.3530 0.3129
0.3129 0.3093 0.3093 0.2652 0.2530 0.2439 0.2052 0.1997 0.1789 0.1768
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.60106708
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404393.17570574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62608701
PAW double counting = 61271.21922338 -59649.30494255
entropy T*S EENTRO = 0.00353380
eigenvalues EBANDS = -2363.38044848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93039306 eV
energy without entropy = -414.93392686 energy(sigma->0) = -414.93157099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.2117895E+00 (-0.1897941E-02)
number of electron 674.0000009 magnetization 2.3272428
augmentation part 200.0720791 magnetization 2.0526696
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.327620 electrons x Angstroem
Tr[quadrupol] -14441.523667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003140 eV
added-field ion interaction -5.695293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16004E+00 rms(broyden)= 0.16004E+00
rms(prec ) = 0.19410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
22.6198 2.6252 2.6252 1.6768 1.6768 1.4837 1.4837 1.4578 1.0189 1.0189
0.7816 0.7816 0.5690 0.5690 0.5909 0.5909 0.5931 0.1189 0.3581 0.3115
0.3115 0.3298 0.3298 0.2973 0.2540 0.2540 0.2458 0.2052 0.1997 0.1786
0.1770 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95385891
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404380.22265637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27455397
PAW double counting = 61280.40526246 -59658.76421044
entropy T*S EENTRO = -0.00001211
eigenvalues EBANDS = -2380.26977141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14218255 eV
energy without entropy = -415.14217045 energy(sigma->0) = -415.14217852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.6432313E-01 (-0.8021655E-03)
number of electron 674.0000009 magnetization 2.3555827
augmentation part 200.0931541 magnetization 2.0931874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.281485 electrons x Angstroem
Tr[quadrupol] -14440.746596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002318 eV
added-field ion interaction -11.612095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11659E+00 rms(broyden)= 0.11658E+00
rms(prec ) = 0.14072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
22.9411 2.6774 2.6774 1.6001 1.6001 1.6605 1.6605 1.6139 1.0342 1.0342
0.7948 0.7948 0.5693 0.5693 0.6432 0.6432 0.5328 0.5328 0.1189 0.4050
0.3430 0.3116 0.3116 0.3172 0.2935 0.2541 0.2500 0.2435 0.2052 0.1997
0.1787 0.1769 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03787967
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404366.25476112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11924254
PAW double counting = 61293.83544665 -59672.38566681
entropy T*S EENTRO = -0.00079388
eigenvalues EBANDS = -2388.03864518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20650568 eV
energy without entropy = -415.20571180 energy(sigma->0) = -415.20624105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10981
total energy-change (2. order) :-0.1732873E+00 (-0.8376756E-03)
number of electron 674.0000009 magnetization 1.9991774
augmentation part 200.1129177 magnetization 1.7118890
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.244451 electrons x Angstroem
Tr[quadrupol] -14439.754370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction -13.001712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90532E-01 rms(broyden)= 0.90529E-01
rms(prec ) = 0.94890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
23.4259 2.7485 2.7485 1.9884 1.6640 1.6640 1.5927 1.5927 0.9995 0.9995
0.8308 0.8308 0.6685 0.6685 0.5694 0.5694 0.5373 0.5373 0.4380 0.1189
0.3114 0.3114 0.3413 0.3279 0.2844 0.2844 0.2524 0.2446 0.2338 0.2052
0.1997 0.1787 0.1769 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.64883235
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404345.27566378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86373261
PAW double counting = 61296.98567347 -59675.57295744
entropy T*S EENTRO = -0.00092483
eigenvalues EBANDS = -2407.50927783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37979302 eV
energy without entropy = -415.37886819 energy(sigma->0) = -415.37948474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.1840998E+00 (-0.6195873E-03)
number of electron 674.0000009 magnetization 1.6962952
augmentation part 200.1253409 magnetization 1.4624650
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.210559 electrons x Angstroem
Tr[quadrupol] -14439.072449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction -11.827358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74792E-01 rms(broyden)= 0.74790E-01
rms(prec ) = 0.79549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
23.6010 2.8392 2.8392 2.1712 1.6921 1.6921 1.5662 1.5662 0.9779 0.9779
0.8285 0.8285 0.6884 0.6884 0.5694 0.5694 0.4996 0.4996 0.4767 0.4767
0.1189 0.3560 0.3121 0.3121 0.3056 0.3056 0.2540 0.2495 0.2447 0.2053
0.1997 0.2006 0.1787 0.1768 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.82363753
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404326.03441532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61950907
PAW double counting = 61291.25835287 -59669.77556417
entropy T*S EENTRO = -0.00110120
eigenvalues EBANDS = -2427.93510405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56389283 eV
energy without entropy = -415.56279163 energy(sigma->0) = -415.56352577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.7793006E-01 (-0.3709053E-03)
number of electron 674.0000009 magnetization 1.3669645
augmentation part 200.1317805 magnetization 1.1823154
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.181378 electrons x Angstroem
Tr[quadrupol] -14438.657825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction -10.188195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62228E-01 rms(broyden)= 0.62226E-01
rms(prec ) = 0.65983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
23.5963 3.2483 3.2483 2.3635 1.7151 1.7151 1.5604 1.5604 0.9488 0.9488
0.9675 0.8787 0.8787 0.5692 0.5692 0.5868 0.5868 0.5920 0.5920 0.5567
0.1189 0.3539 0.3120 0.3120 0.3211 0.3042 0.2832 0.2530 0.2457 0.2436
0.2052 0.1997 0.1787 0.1769 0.1689 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46313538
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404313.20023747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50667480
PAW double counting = 61288.96480567 -59667.43307442
entropy T*S EENTRO = -0.00132833
eigenvalues EBANDS = -2442.42259095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64182290 eV
energy without entropy = -415.64049456 energy(sigma->0) = -415.64138012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13247
total energy-change (2. order) :-0.1220761E+00 (-0.2267082E-02)
number of electron 674.0000009 magnetization 1.1279729
augmentation part 200.1607447 magnetization 0.9784704
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.090442 electrons x Angstroem
Tr[quadrupol] -14437.126268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -4.540554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47140E-01 rms(broyden)= 0.47133E-01
rms(prec ) = 0.49928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
23.6255 3.4383 3.4383 2.7342 1.7309 1.7309 1.4859 1.4859 1.3446 1.0479
1.0479 0.7977 0.7977 0.5693 0.5693 0.6488 0.6488 0.6707 0.5391 0.5391
0.4295 0.1189 0.3534 0.3119 0.3119 0.3163 0.3008 0.2773 0.2533 0.2457
0.2417 0.2052 0.1997 0.1787 0.1768 0.1702 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11149898
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404270.41351989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26938013
PAW double counting = 61303.28910068 -59681.81556594
entropy T*S EENTRO = -0.00138040
eigenvalues EBANDS = -2490.68420501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76389902 eV
energy without entropy = -415.76251862 energy(sigma->0) = -415.76343888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12770
total energy-change (2. order) :-0.8947724E-01 (-0.1471188E-02)
number of electron 674.0000009 magnetization 0.6688584
augmentation part 200.1885922 magnetization 0.5410477
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.025972 electrons x Angstroem
Tr[quadrupol] -14435.773842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.148903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56910E-01 rms(broyden)= 0.56905E-01
rms(prec ) = 0.65002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
23.8235 5.6471 2.6855 2.6855 1.7409 1.7409 1.7664 1.4176 1.4176 1.0188
1.0188 0.8548 0.8548 0.5693 0.5693 0.7201 0.6843 0.6843 0.5257 0.5257
0.5202 0.1189 0.3823 0.3392 0.3121 0.3121 0.3095 0.2980 0.2748 0.2531
0.2455 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50337010
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404235.48299965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07910487
PAW double counting = 61317.99497090 -59696.62978594
entropy T*S EENTRO = -0.00151240
eigenvalues EBANDS = -2528.79731658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85337626 eV
energy without entropy = -415.85186386 energy(sigma->0) = -415.85287212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.5544773E-01 (-0.8652127E-03)
number of electron 674.0000009 magnetization 0.3594621
augmentation part 200.2024680 magnetization 0.2944209
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.023613 electrons x Angstroem
Tr[quadrupol] -14434.773778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.974118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44779E-01 rms(broyden)= 0.44777E-01
rms(prec ) = 0.48393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
24.0333 7.4600 2.6787 2.6787 1.9892 1.7396 1.7396 1.4657 1.4657 0.9471
0.9471 0.8739 0.8739 0.8373 0.8373 0.5692 0.5692 0.6067 0.6067 0.5596
0.5596 0.5089 0.1189 0.3539 0.3121 0.3121 0.3264 0.3040 0.3040 0.2710
0.2533 0.2454 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62639430
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404210.94514541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96191801
PAW double counting = 61324.07846173 -59702.74101966
entropy T*S EENTRO = -0.00146161
eigenvalues EBANDS = -2555.36876377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90882398 eV
energy without entropy = -415.90736237 energy(sigma->0) = -415.90833678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.9168073E-01 (-0.7073544E-03)
number of electron 674.0000009 magnetization 0.1933396
augmentation part 200.2051146 magnetization 0.1615987
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.054364 electrons x Angstroem
Tr[quadrupol] -14434.016647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.918280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36711E-01 rms(broyden)= 0.36710E-01
rms(prec ) = 0.39188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
24.2905 9.0786 2.7425 2.7425 2.1415 1.7352 1.7352 1.4875 1.4875 1.1139
0.9872 0.9872 0.8496 0.8496 0.8422 0.5692 0.5692 0.6237 0.6237 0.5409
0.5409 0.5497 0.1189 0.3722 0.3483 0.3120 0.3120 0.3193 0.2965 0.2965
0.2691 0.2532 0.2454 0.2414 0.2052 0.1997 0.1787 0.1769 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57048634
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404195.04047237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84817269
PAW double counting = 61328.06344681 -59706.72252308
entropy T*S EENTRO = -0.00138311
eigenvalues EBANDS = -2572.19902444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00050472 eV
energy without entropy = -415.99912161 energy(sigma->0) = -416.00004368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.7835515E-01 (-0.4144211E-03)
number of electron 674.0000009 magnetization 0.0732674
augmentation part 200.2026941 magnetization 0.0530684
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.062577 electrons x Angstroem
Tr[quadrupol] -14433.502893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 1.834660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34361E-01 rms(broyden)= 0.34360E-01
rms(prec ) = 0.38445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
24.4956 9.6931 2.8335 2.8335 2.2181 1.7344 1.7344 1.4818 1.4818 1.0569
1.0569 0.9871 0.9871 0.8317 0.8317 0.5693 0.5693 0.6403 0.6403 0.5999
0.5627 0.5627 0.4424 0.1189 0.3617 0.3121 0.3121 0.3335 0.3067 0.3030
0.2769 0.2581 0.2532 0.2452 0.2413 0.2052 0.1997 0.1787 0.1769 0.1701
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48683764
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404186.21399857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76713925
PAW double counting = 61330.37536116 -59709.02959089
entropy T*S EENTRO = -0.00143751
eigenvalues EBANDS = -2580.94396337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07885987 eV
energy without entropy = -416.07742236 energy(sigma->0) = -416.07838070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.3022402E-01 (-0.8040714E-04)
number of electron 674.0000009 magnetization -0.0445857
augmentation part 200.1983508 magnetization -0.0454967
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.050319 electrons x Angstroem
Tr[quadrupol] -14433.483654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 1.325132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28087E-01 rms(broyden)= 0.28087E-01
rms(prec ) = 0.32415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
24.5913 9.7911 2.9235 2.9235 2.2324 1.7359 1.7359 1.4718 1.4718 1.1778
1.1778 0.9917 0.9917 0.8026 0.8026 0.5693 0.5693 0.6806 0.6806 0.6166
0.5657 0.5657 0.4337 0.4337 0.1189 0.3525 0.3120 0.3120 0.3300 0.3036
0.3036 0.2737 0.2525 0.2525 0.2451 0.2413 0.2052 0.1997 0.1787 0.1769
0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97735029
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404187.37914959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74753149
PAW double counting = 61329.03137716 -59707.68165270
entropy T*S EENTRO = -0.00138806
eigenvalues EBANDS = -2579.28394492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10908389 eV
energy without entropy = -416.10769584 energy(sigma->0) = -416.10862121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.1876518E-01 (-0.5780508E-04)
number of electron 674.0000009 magnetization -0.0854079
augmentation part 200.1922905 magnetization -0.0612931
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.031967 electrons x Angstroem
Tr[quadrupol] -14433.619015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.841841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18865E-01 rms(broyden)= 0.18865E-01
rms(prec ) = 0.21192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
24.6177 10.0118 3.0427 3.0427 2.0904 1.7386 1.7386 1.7608 1.4531 1.4531
1.1586 1.0008 1.0008 0.8492 0.8492 0.7848 0.7848 0.5693 0.5693 0.6315
0.6315 0.5342 0.5342 0.5239 0.1189 0.3746 0.3520 0.3121 0.3121 0.3190
0.3054 0.3000 0.2726 0.2532 0.2413 0.2450 0.2481 0.2052 0.1997 0.1787
0.1769 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49410393
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404191.76447849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74592276
PAW double counting = 61325.91997941 -59704.55814727
entropy T*S EENTRO = -0.00127712
eigenvalues EBANDS = -2574.44474472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12784908 eV
energy without entropy = -416.12657195 energy(sigma->0) = -416.12742337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.2654666E-01 (-0.6590499E-04)
number of electron 674.0000009 magnetization -0.0725667
augmentation part 200.1845040 magnetization -0.0372927
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.013273 electrons x Angstroem
Tr[quadrupol] -14433.735487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.389155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13293E-01 rms(broyden)= 0.13291E-01
rms(prec ) = 0.14826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
24.6153 10.4724 3.1677 3.1677 2.1878 2.1878 1.7395 1.7395 1.4488 1.4488
1.1270 0.9578 0.9578 0.8680 0.8680 0.9051 0.9051 0.5693 0.5693 0.6426
0.6426 0.5381 0.5381 0.5171 0.1189 0.4263 0.3641 0.3402 0.3121 0.3121
0.3196 0.3002 0.3002 0.2722 0.2052 0.1997 0.2532 0.2413 0.2449 0.2471
0.1787 0.1769 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04144200
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404196.41751435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74143099
PAW double counting = 61322.54362844 -59701.15892454
entropy T*S EENTRO = -0.00124335
eigenvalues EBANDS = -2569.38400736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15439573 eV
energy without entropy = -416.15315239 energy(sigma->0) = -416.15398129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.2809591E-01 (-0.4492948E-04)
number of electron 674.0000009 magnetization -0.0591047
augmentation part 200.1780282 magnetization -0.0266025
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.002154 electrons x Angstroem
Tr[quadrupol] -14433.810434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.069568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97955E-02 rms(broyden)= 0.97942E-02
rms(prec ) = 0.11735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
24.5605 10.4000 2.6648 2.6648 1.7468 1.7468 2.0886 1.6387 1.1057 1.1057
1.0583 0.9885 0.9885 0.8932 0.7143 0.7143 0.6339 0.6339 0.5625 0.5625
0.0890 0.3930 0.3887 0.3503 0.1677 0.1700 0.1768 0.1787 0.1997 0.2058
0.3297 0.3115 0.3115 0.2934 0.2934 0.2715 0.2533 0.2410 0.2450 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58272455
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404200.05065011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73045001
PAW double counting = 61320.59965253 -59699.20249477
entropy T*S EENTRO = -0.00130336
eigenvalues EBANDS = -2565.32166292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18249165 eV
energy without entropy = -416.18118828 energy(sigma->0) = -416.18205719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.1219100E-01 (-0.4994988E-04)
number of electron 674.0000009 magnetization -0.0183998
augmentation part 200.1696034 magnetization 0.0064318
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.022638 electrons x Angstroem
Tr[quadrupol] -14433.993353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.866338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51211E-02 rms(broyden)= 0.51171E-02
rms(prec ) = 0.54708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
24.4875 10.9019 2.6682 2.6682 1.7379 1.7379 2.1692 1.7110 1.1249 1.1249
1.0102 1.0102 0.9432 0.9432 0.7741 0.7741 0.6582 0.6582 0.5804 0.5804
0.5735 0.0966 0.3885 0.3601 0.3477 0.1700 0.1677 0.1768 0.1787 0.1997
0.2057 0.3165 0.3165 0.3110 0.2980 0.2848 0.2713 0.2533 0.2411 0.2447
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78593945
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404206.40958402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74337557
PAW double counting = 61316.87580874 -59695.45253906
entropy T*S EENTRO = -0.00134013
eigenvalues EBANDS = -2558.21713562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19468265 eV
energy without entropy = -416.19334251 energy(sigma->0) = -416.19423593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9568
total energy-change (2. order) :-0.5018492E-02 (-0.8593824E-05)
number of electron 674.0000009 magnetization 0.0033098
augmentation part 200.1692125 magnetization 0.0169005
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026693 electrons x Angstroem
Tr[quadrupol] -14434.000951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.101175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40490E-02 rms(broyden)= 0.40482E-02
rms(prec ) = 0.49393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5643
24.4207 11.4135 2.7661 2.7661 1.7409 1.7409 2.0382 2.0382 1.1468 1.1468
1.2381 1.2381 0.9349 0.9349 0.8090 0.8090 0.6450 0.6450 0.6147 0.6147
0.5880 0.1016 0.3949 0.3696 0.1700 0.1677 0.1768 0.1787 0.1998 0.2058
0.3460 0.3341 0.3140 0.3140 0.3072 0.2947 0.2801 0.2708 0.2533 0.2411
0.2467 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55109706
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404207.12835324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74124060
PAW double counting = 61316.11156016 -59694.68422910
entropy T*S EENTRO = -0.00137431
eigenvalues EBANDS = -2557.27043475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19970114 eV
energy without entropy = -416.19832683 energy(sigma->0) = -416.19924304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.4203860E-02 (-0.1035304E-04)
number of electron 674.0000009 magnetization -0.0061624
augmentation part 200.1694245 magnetization -0.0001789
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.033652 electrons x Angstroem
Tr[quadrupol] -14434.037360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.388249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42160E-02 rms(broyden)= 0.42155E-02
rms(prec ) = 0.58768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
24.4101 11.7211 3.3157 2.6174 1.7372 1.7372 2.1296 2.1296 1.2000 1.2000
1.3025 1.3025 0.9265 0.9265 0.8284 0.8284 0.6419 0.6419 0.6455 0.6455
0.5788 0.5414 0.1034 0.3859 0.3686 0.1677 0.1700 0.1768 0.1788 0.1998
0.2057 0.3469 0.3266 0.3122 0.3122 0.3000 0.2932 0.2722 0.2650 0.2533
0.2411 0.2446 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26401017
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404208.33512365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74022580
PAW double counting = 61314.77808107 -59693.34745129
entropy T*S EENTRO = -0.00138738
eigenvalues EBANDS = -2555.78305217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20390500 eV
energy without entropy = -416.20251761 energy(sigma->0) = -416.20344254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8268
total energy-change (2. order) :-0.1711195E-02 (-0.4188648E-05)
number of electron 674.0000009 magnetization -0.0166430
augmentation part 200.1696174 magnetization -0.0107779
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.038375 electrons x Angstroem
Tr[quadrupol] -14434.085437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.468603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36073E-02 rms(broyden)= 0.36070E-02
rms(prec ) = 0.50319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
24.4085 11.9243 3.8606 2.5462 2.2295 2.2295 1.7358 1.7358 1.3346 1.3346
1.1867 1.1867 0.9241 0.9241 0.8516 0.8516 0.8413 0.6392 0.6392 0.6065
0.5997 0.5997 0.1019 0.3899 0.3739 0.1700 0.1677 0.1768 0.1788 0.1998
0.2058 0.3500 0.3466 0.3242 0.3112 0.3112 0.2920 0.2920 0.2716 0.2411
0.2447 0.2465 0.2530 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18364634
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404209.36403830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73996351
PAW double counting = 61313.95596159 -59692.52403838
entropy T*S EENTRO = -0.00138393
eigenvalues EBANDS = -2554.67651945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20561619 eV
energy without entropy = -416.20423226 energy(sigma->0) = -416.20515488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.1071981E-02 (-0.2695062E-05)
number of electron 674.0000009 magnetization -0.0172761
augmentation part 200.1696348 magnetization -0.0109099
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.042356 electrons x Angstroem
Tr[quadrupol] -14434.133912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.620937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26244E-02 rms(broyden)= 0.26241E-02
rms(prec ) = 0.33910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
15.5846 9.9945 3.4022 2.4757 2.1655 1.4013 1.4013 1.5959 1.2681 1.1196
1.1196 0.9162 0.9162 0.8489 0.8489 0.6630 0.6359 0.6359 0.0768 0.5625
0.5212 0.3853 0.1677 0.1700 0.1767 0.1787 0.1993 0.3527 0.3244 0.3244
0.3289 0.3073 0.2984 0.2825 0.2712 0.2392 0.2530 0.2455 0.2455 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03130257
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404210.45202321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74037328
PAW double counting = 61313.49254092 -59692.05972940
entropy T*S EENTRO = -0.00138074
eigenvalues EBANDS = -2553.43856404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20668817 eV
energy without entropy = -416.20530744 energy(sigma->0) = -416.20622793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6567
total energy-change (2. order) : 0.1554487E-03 (-0.9838251E-06)
number of electron 674.0000009 magnetization -0.0176496
augmentation part 200.1704397 magnetization -0.0114411
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.042695 electrons x Angstroem
Tr[quadrupol] -14434.129967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.888669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24133E-02 rms(broyden)= 0.24130E-02
rms(prec ) = 0.31828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
15.6069 10.3687 3.7154 2.4678 2.2548 1.4134 1.4134 1.5848 1.1376 1.1376
1.2716 1.1383 0.8975 0.8975 0.8745 0.6996 0.6996 0.6273 0.5581 0.5581
0.0781 0.4103 0.3801 0.3523 0.1677 0.1700 0.1767 0.1787 0.1995 0.3303
0.3183 0.3138 0.3043 0.2981 0.2795 0.2714 0.2392 0.2497 0.2455 0.2455
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76357044
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404210.54744148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74067681
PAW double counting = 61313.74442169 -59692.31266383
entropy T*S EENTRO = -0.00135295
eigenvalues EBANDS = -2553.07453584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20653273 eV
energy without entropy = -416.20517978 energy(sigma->0) = -416.20608174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) :-0.4708766E-03 (-0.9592583E-06)
number of electron 674.0000009 magnetization -0.0069844
augmentation part 200.1699265 magnetization -0.0014805
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.045829 electrons x Angstroem
Tr[quadrupol] -14434.138011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.574245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19532E-02 rms(broyden)= 0.19528E-02
rms(prec ) = 0.26798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
15.6111 10.9200 4.0309 2.5191 2.2518 1.3046 1.3046 1.6665 1.4151 1.4151
1.3470 1.2151 0.8057 0.8057 0.8522 0.8522 0.6687 0.6687 0.0778 0.6104
0.5556 0.5556 0.3909 0.1677 0.1700 0.1767 0.1787 0.1995 0.3640 0.3526
0.3276 0.3149 0.3149 0.3038 0.2971 0.2776 0.2709 0.2394 0.2497 0.2454
0.2454 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07798633
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404211.43259008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74233088
PAW double counting = 61313.78807873 -59692.35543955
entropy T*S EENTRO = -0.00137154
eigenvalues EBANDS = -2551.50679081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20700360 eV
energy without entropy = -416.20563206 energy(sigma->0) = -416.20654642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6542
total energy-change (2. order) :-0.2969849E-03 (-0.7242745E-06)
number of electron 674.0000009 magnetization -0.0019290
augmentation part 200.1696007 magnetization 0.0007966
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.048337 electrons x Angstroem
Tr[quadrupol] -14434.136998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -3.292014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11689E-02 rms(broyden)= 0.11683E-02
rms(prec ) = 0.16280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
16.1829 11.1073 4.2372 2.5649 2.2576 1.5782 1.5782 1.6689 1.2608 1.2608
1.4419 1.2465 0.8258 0.8258 0.8914 0.8914 0.6880 0.6880 0.6137 0.5587
0.5587 0.0816 0.4186 0.3806 0.1677 0.1700 0.1787 0.1767 0.1995 0.3584
0.3314 0.3314 0.3147 0.3147 0.3037 0.2929 0.2771 0.2709 0.2374 0.2497
0.2451 0.2451 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36021018
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404212.17570230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74396286
PAW double counting = 61313.89195244 -59692.45910037
entropy T*S EENTRO = -0.00138094
eigenvalues EBANDS = -2550.04803490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20730059 eV
energy without entropy = -416.20591965 energy(sigma->0) = -416.20684027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5166
total energy-change (2. order) :-0.1395471E-03 (-0.3257211E-06)
number of electron 674.0000009 magnetization 0.0005896
augmentation part 200.1696213 magnetization 0.0018681
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.049659 electrons x Angstroem
Tr[quadrupol] -14434.148835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -3.530220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40923E-03 rms(broyden)= 0.40751E-03
rms(prec ) = 0.48172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
17.0321 11.2466 4.3499 2.5653 2.2434 1.6812 1.6812 1.6974 1.1971 1.1971
1.4822 1.1930 0.9506 0.9506 0.9068 0.9068 0.6936 0.6936 0.6230 0.5648
0.5648 0.5574 0.0755 0.3952 0.3713 0.3567 0.1677 0.1701 0.1768 0.1787
0.1995 0.3267 0.3146 0.3146 0.3113 0.3032 0.2902 0.2749 0.2705 0.2366
0.2497 0.2449 0.2449 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12200027
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404212.63860070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74471123
PAW double counting = 61313.95366723 -59692.52163155
entropy T*S EENTRO = -0.00137795
eigenvalues EBANDS = -2549.34700110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20744013 eV
energy without entropy = -416.20606218 energy(sigma->0) = -416.20698082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.8429644E-04 (-0.1490959E-06)
number of electron 674.0000009 magnetization 0.0009874
augmentation part 200.1697141 magnetization 0.0014987
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.050510 electrons x Angstroem
Tr[quadrupol] -14434.152078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.741416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31435E-03 rms(broyden)= 0.31223E-03
rms(prec ) = 0.36454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
13.1203 9.3058 3.9995 2.4025 2.2759 1.3032 1.3032 1.7346 1.5565 1.5565
1.0694 0.8617 0.8617 0.9037 0.9037 0.7846 0.6187 0.6187 0.5470 0.0808
0.4845 0.3990 0.3990 0.1697 0.1676 0.1768 0.1787 0.3617 0.3432 0.3247
0.2326 0.3089 0.3003 0.2917 0.2674 0.2742 0.2706 0.2408 0.2461 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91080199
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404212.90826471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74506971
PAW double counting = 61313.95088564 -59692.51945146
entropy T*S EENTRO = -0.00137560
eigenvalues EBANDS = -2548.86598244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20752443 eV
energy without entropy = -416.20614883 energy(sigma->0) = -416.20706590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3954
total energy-change (2. order) :-0.9315380E-04 (-0.8870203E-07)
number of electron 674.0000009 magnetization 0.0021670
augmentation part 200.1697602 magnetization 0.0024809
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.051086 electrons x Angstroem
Tr[quadrupol] -14434.159833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -3.784111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36356E-03 rms(broyden)= 0.36175E-03
rms(prec ) = 0.41876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
13.1089 9.5889 3.9966 2.3796 2.3392 2.3392 1.2960 1.2960 1.4894 1.3318
1.3318 0.8556 0.8556 0.9115 0.8854 0.8854 0.6618 0.6292 0.6292 0.5470
0.0804 0.3972 0.3972 0.3617 0.1697 0.1676 0.1769 0.1787 0.3457 0.3246
0.3111 0.2994 0.2325 0.2371 0.2446 0.2461 0.2655 0.2655 0.2746 0.2706
0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86810509
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.11216964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74530105
PAW double counting = 61313.89685555 -59692.46537545
entropy T*S EENTRO = -0.00137476
eigenvalues EBANDS = -2548.61975186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20761758 eV
energy without entropy = -416.20624282 energy(sigma->0) = -416.20715933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3788
total energy-change (2. order) :-0.1162686E-03 (-0.8296254E-07)
number of electron 674.0000009 magnetization 0.0020329
augmentation part 200.1697624 magnetization 0.0019504
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.051444 electrons x Angstroem
Tr[quadrupol] -14434.163996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -3.810598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25703E-03 rms(broyden)= 0.25446E-03
rms(prec ) = 0.29376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
13.1272 9.7057 4.0374 2.5121 2.5121 2.3598 1.3204 1.3204 1.6667 1.2921
1.2921 0.8658 0.8658 0.9522 0.8923 0.8923 0.7225 0.6262 0.6262 0.5455
0.0806 0.4210 0.3958 0.3958 0.1676 0.1696 0.1766 0.1787 0.3559 0.3432
0.2121 0.3151 0.3118 0.3011 0.2325 0.2928 0.2747 0.2666 0.2705 0.2443
0.2443 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84161740
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.24466604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74541423
PAW double counting = 61313.90361556 -59692.47227574
entropy T*S EENTRO = -0.00137616
eigenvalues EBANDS = -2548.46085553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20773385 eV
energy without entropy = -416.20635769 energy(sigma->0) = -416.20727513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4134
total energy-change (2. order) :-0.8275873E-04 (-0.9723277E-07)
number of electron 674.0000009 magnetization -0.0009037
augmentation part 200.1697821 magnetization -0.0009936
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.049996 electrons x Angstroem
Tr[quadrupol] -14434.281216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -1.465817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13370E-02 rms(broyden)= 0.13365E-02
rms(prec ) = 0.19765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
13.3844 9.8523 4.1140 2.5433 2.5433 2.3789 1.7593 1.2666 1.2666 1.4352
1.4352 0.8417 0.8417 0.9557 0.9027 0.9027 0.7588 0.6473 0.6473 0.0377
0.5768 0.5092 0.4313 0.4023 0.1676 0.1695 0.1767 0.1785 0.2041 0.3687
0.3462 0.3389 0.2311 0.3145 0.2443 0.2443 0.2480 0.3020 0.2636 0.2979
0.2874 0.2706 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18640290
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.32528527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74548032
PAW double counting = 61313.87061608 -59692.43911574
entropy T*S EENTRO = -0.00137338
eigenvalues EBANDS = -2550.72533396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20781661 eV
energy without entropy = -416.20644324 energy(sigma->0) = -416.20735882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2446
total energy-change (2. order) :-0.3161808E-04 (-0.6869437E-08)
number of electron 674.0000009 magnetization -0.0011091
augmentation part 200.1697937 magnetization -0.0005873
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.049672 electrons x Angstroem
Tr[quadrupol] -14434.334856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -0.418879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11346E-02 rms(broyden)= 0.11340E-02
rms(prec ) = 0.16894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
13.5553 9.8655 4.1125 2.5115 2.5115 2.4125 2.0527 1.2403 1.2403 1.4358
1.4358 0.8452 0.8452 0.9601 0.9601 0.9427 0.8170 0.7457 0.6250 0.5935
0.0386 0.4875 0.4850 0.4105 0.4105 0.3673 0.1676 0.1695 0.1769 0.1785
0.2045 0.3473 0.3205 0.3119 0.3119 0.2313 0.3012 0.2948 0.2763 0.2706
0.2627 0.2442 0.2447 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23334112
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.33010284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74536573
PAW double counting = 61313.82686527 -59692.39530194
entropy T*S EENTRO = -0.00137367
eigenvalues EBANDS = -2551.76743435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20784823 eV
energy without entropy = -416.20647456 energy(sigma->0) = -416.20739034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2234
total energy-change (2. order) :-0.1957694E-04 (-0.2111839E-08)
number of electron 674.0000009 magnetization -0.0015747
augmentation part 200.1697543 magnetization -0.0010489
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.049999 electrons x Angstroem
Tr[quadrupol] -14434.358479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 0.025898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34754E-03 rms(broyden)= 0.34558E-03
rms(prec ) = 0.49467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
12.6150 6.3619 3.9735 2.9368 2.5331 2.0122 1.7855 1.7855 1.1776 0.9784
0.9784 0.8647 0.8647 0.5948 0.5948 0.7036 0.7036 0.6226 0.6226 0.0214
0.5270 0.4536 0.3999 0.3774 0.1674 0.1690 0.1758 0.1800 0.3332 0.2780
0.2780 0.3153 0.3036 0.2510 0.2510 0.2404 0.2437 0.2712 0.2744 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67811782
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.34682128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74537663
PAW double counting = 61313.81815655 -59692.38654284
entropy T*S EENTRO = -0.00137624
eigenvalues EBANDS = -2552.19557088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20786781 eV
energy without entropy = -416.20649156 energy(sigma->0) = -416.20740906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) :-0.5988635E-04 (-0.9389294E-07)
number of electron 674.0000009 magnetization -0.0014437
augmentation part 200.1696949 magnetization -0.0008598
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.050982 electrons x Angstroem
Tr[quadrupol] -14434.369638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.178518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91200E-03 rms(broyden)= 0.91121E-03
rms(prec ) = 0.13320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
12.6536 6.3509 4.4470 3.1100 2.4519 1.9811 1.8431 1.8431 1.2888 0.9756
0.9756 0.8296 0.8296 0.8283 0.8283 0.5884 0.5884 0.0123 0.6305 0.5954
0.5954 0.4935 0.4127 0.3803 0.1674 0.1690 0.1760 0.1801 0.3316 0.3316
0.3151 0.2784 0.2784 0.3024 0.2402 0.2437 0.2516 0.2516 0.2629 0.2731
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83073489
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.40239863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74537285
PAW double counting = 61313.82980492 -59692.39828457
entropy T*S EENTRO = -0.00137997
eigenvalues EBANDS = -2552.29256962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20792769 eV
energy without entropy = -416.20654772 energy(sigma->0) = -416.20746770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3175
total energy-change (2. order) :-0.3919021E-04 (-0.3959075E-07)
number of electron 674.0000009 magnetization -0.0005056
augmentation part 200.1696607 magnetization 0.0000039
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.051654 electrons x Angstroem
Tr[quadrupol] -14434.374085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.180874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12512E-02 rms(broyden)= 0.12507E-02
rms(prec ) = 0.18479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
12.6616 6.5957 4.7888 3.1910 2.4358 1.8821 1.8821 1.9902 1.3647 0.9721
0.9721 0.9834 0.9834 0.5942 0.5942 0.8106 0.8106 0.0118 0.6473 0.5874
0.5874 0.5925 0.4443 0.3829 0.3627 0.1674 0.1690 0.1755 0.1800 0.3377
0.3159 0.2767 0.2767 0.2241 0.3016 0.2908 0.2734 0.2638 0.2638 0.2402
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83308852
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.48140960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74547867
PAW double counting = 61313.82800845 -59692.39651912
entropy T*S EENTRO = -0.00138009
eigenvalues EBANDS = -2552.21602616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20796688 eV
energy without entropy = -416.20658680 energy(sigma->0) = -416.20750685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1464054E-04 (-0.1072000E-07)
number of electron 674.0000009 magnetization -0.0011162
augmentation part 200.1696654 magnetization -0.0008414
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.051826 electrons x Angstroem
Tr[quadrupol] -14434.369269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 0.026845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87433E-03 rms(broyden)= 0.87357E-03
rms(prec ) = 0.12931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
12.6317 6.3521 5.2167 3.4456 2.4280 1.9975 1.8216 1.8216 1.5462 1.1085
1.1085 0.9014 0.9014 0.5895 0.5895 0.8218 0.8038 0.0123 0.7229 0.6493
0.6108 0.5824 0.5824 0.4445 0.3818 0.1674 0.1690 0.1750 0.1795 0.2001
0.3543 0.3366 0.2821 0.2821 0.3162 0.2379 0.2445 0.2503 0.2503 0.2661
0.2724 0.3005 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67905892
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.53430514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74557944
PAW double counting = 61313.82350845 -59692.39199648
entropy T*S EENTRO = -0.00137939
eigenvalues EBANDS = -2552.00923978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20798152 eV
energy without entropy = -416.20660213 energy(sigma->0) = -416.20752173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2372
total energy-change (2. order) :-0.1494348E-04 (-0.6296137E-08)
number of electron 674.0000009 magnetization -0.0007503
augmentation part 200.1696775 magnetization -0.0003682
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.052005 electrons x Angstroem
Tr[quadrupol] -14434.371298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 0.026937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66061E-03 rms(broyden)= 0.65962E-03
rms(prec ) = 0.97372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
12.6620 6.9417 5.1805 3.5600 2.4836 1.9066 1.9066 1.5692 1.5692 1.3606
1.3606 1.0540 0.9159 0.9159 0.8218 0.8218 0.5927 0.5927 0.0144 0.6483
0.6080 0.5761 0.5761 0.4581 0.4328 0.3824 0.1671 0.1690 0.1713 0.1785
0.1951 0.3401 0.3300 0.3173 0.3005 0.2898 0.2616 0.2616 0.2746 0.2650
0.2481 0.2481 0.2448 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67915076
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.56001478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74558568
PAW double counting = 61313.80917251 -59692.37765790
entropy T*S EENTRO = -0.00137826
eigenvalues EBANDS = -2551.98364691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20799647 eV
energy without entropy = -416.20661821 energy(sigma->0) = -416.20753705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1601307E-04 (-0.1784227E-07)
number of electron 674.0000009 magnetization 0.0001530
augmentation part 200.1696826 magnetization 0.0004337
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.052271 electrons x Angstroem
Tr[quadrupol] -14434.365690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -0.128883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40864E-03 rms(broyden)= 0.40702E-03
rms(prec ) = 0.60121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
11.0743 5.1113 3.7837 2.9331 2.5260 2.1544 2.1544 1.2562 1.2562 1.1669
1.1669 0.9528 0.9065 0.0143 0.8027 0.7161 0.7161 0.6517 0.5954 0.5954
0.5177 0.4461 0.3811 0.1636 0.1898 0.1687 0.1694 0.3502 0.2071 0.3293
0.3245 0.3153 0.2978 0.2794 0.2725 0.2725 0.2385 0.2506 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52332942
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.59179142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74563297
PAW double counting = 61313.79750295 -59692.36596890
entropy T*S EENTRO = -0.00137792
eigenvalues EBANDS = -2551.79613202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20801248 eV
energy without entropy = -416.20663456 energy(sigma->0) = -416.20755317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.3729452E-05 (-0.1156463E-07)
number of electron 674.0000009 magnetization 0.0001530
augmentation part 200.1696826 magnetization 0.0004337
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.052430 electrons x Angstroem
Tr[quadrupol] -14434.359321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -0.285706 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36650659
Ewald energy TEWEN = 354317.53015912
-Hartree energ DENC = -404213.61899452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74569572
PAW double counting = 61313.79688020 -59692.36533760
entropy T*S EENTRO = -0.00137750
eigenvalues EBANDS = -2551.61218153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20801621 eV
energy without entropy = -416.20663871 energy(sigma->0) = -416.20755704
--------------------------------------------------------------------------------------------------------
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 -73.8821 2 -73.8700 3 -73.8799 4 -73.8784 5 -73.8835
6 -73.8802 7 -73.8802 8 -73.8834 9 -73.8865 10 -73.8737
11 -73.8799 12 -73.8755 13 -73.8824 14 -73.8800 15 -73.8792
16 -73.8766 17 -74.3957 18 -74.4059 19 -74.3945 20 -74.3959
21 -74.3883 22 -74.4042 23 -74.3915 24 -74.4125 25 -74.4013
26 -74.3987 27 -74.3964 28 -74.3962 29 -74.4064 30 -74.4031
31 -74.3996 32 -74.4125 33 -74.4291 34 -74.3962 35 -74.4256
36 -74.4008 37 -74.3899 38 -74.3828 39 -74.3927 40 -74.3967
41 -74.3998 42 -74.4022 43 -74.4013 44 -74.4000 45 -74.3836
46 -74.3975 47 -74.4269 48 -74.3899 49 -73.9260 50 -73.8560
51 -73.9148 52 -73.8655 53 -73.9343 54 -73.8611 55 -73.8894
56 -73.8915 57 -73.8795 58 -73.8756 59 -73.8850 60 -73.8756
61 -73.9010 62 -73.9034 63 -73.8751 64 -73.8872 65 -39.5211
66 -40.3132 67 -40.0421 68 -40.1728 69 -77.4481 70 -76.4677
71 -75.9346 72 -76.3252 73 -95.0161
E-fermi : -0.2276 XC(G=0): -5.1340 alpha+bet : -5.3842
Fermi energy: -0.2275776011
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2735 1.00000
2 -21.3956 1.00000
3 -21.0027 1.00000
4 -20.0414 1.00000
5 -11.1610 1.00000
6 -10.1764 1.00000
7 -9.8330 1.00000
8 -8.9267 1.00000
9 -8.4697 1.00000
10 -8.0037 1.00000
11 -8.0009 1.00000
12 -7.9998 1.00000
13 -7.9941 1.00000
14 -7.9911 1.00000
15 -7.9882 1.00000
16 -7.3646 1.00000
17 -7.3100 1.00000
18 -7.0748 1.00000
19 -7.0683 1.00000
20 -7.0657 1.00000
21 -6.9674 1.00000
22 -6.9263 1.00000
23 -6.9254 1.00000
24 -6.9218 1.00000
25 -6.9194 1.00000
26 -6.9084 1.00000
27 -6.9037 1.00000
28 -6.8978 1.00000
29 -6.8965 1.00000
30 -6.8054 1.00000
31 -6.6601 1.00000
32 -6.5217 1.00000
33 -6.4635 1.00000
34 -6.4621 1.00000
35 -6.4601 1.00000
36 -6.1776 1.00000
37 -6.1688 1.00000
38 -6.1674 1.00000
39 -6.1604 1.00000
40 -6.1541 1.00000
41 -6.1535 1.00000
42 -6.1509 1.00000
43 -6.1506 1.00000
44 -6.1481 1.00000
45 -6.1468 1.00000
46 -6.1443 1.00000
47 -6.1424 1.00000
48 -6.1406 1.00000
49 -6.1403 1.00000
50 -6.1379 1.00000
51 -6.0593 1.00000
52 -6.0539 1.00000
53 -6.0471 1.00000
54 -6.0127 1.00000
55 -5.9962 1.00000
56 -5.9930 1.00000
57 -5.9915 1.00000
58 -5.9894 1.00000
59 -5.9882 1.00000
60 -5.8909 1.00000
61 -5.8276 1.00000
62 -5.7947 1.00000
63 -5.7942 1.00000
64 -5.7905 1.00000
65 -5.7877 1.00000
66 -5.7817 1.00000
67 -5.6772 1.00000
68 -5.6732 1.00000
69 -5.6701 1.00000
70 -5.6676 1.00000
71 -5.6640 1.00000
72 -5.6625 1.00000
73 -5.3719 1.00000
74 -5.3231 1.00000
75 -5.3223 1.00000
76 -5.3214 1.00000
77 -5.3181 1.00000
78 -5.3146 1.00000
79 -5.2819 1.00000
80 -5.2291 1.00000
81 -5.2232 1.00000
82 -5.1912 1.00000
83 -5.1757 1.00000
84 -5.1628 1.00000
85 -5.1582 1.00000
86 -5.1521 1.00000
87 -5.1508 1.00000
88 -5.1319 1.00000
89 -5.1216 1.00000
90 -5.1170 1.00000
91 -5.1157 1.00000
92 -5.1132 1.00000
93 -5.1116 1.00000
94 -5.0852 1.00000
95 -4.7310 1.00000
96 -4.7268 1.00000
97 -4.7090 1.00000
98 -4.7047 1.00000
99 -4.7014 1.00000
100 -4.6933 1.00000
101 -4.6636 1.00000
102 -4.6561 1.00000
103 -4.6547 1.00000
104 -4.6520 1.00000
105 -4.6484 1.00000
106 -4.6473 1.00000
107 -4.6469 1.00000
108 -4.6430 1.00000
109 -4.6412 1.00000
110 -4.6386 1.00000
111 -4.6305 1.00000
112 -4.6217 1.00000
113 -4.5263 1.00000
114 -4.5169 1.00000
115 -4.5126 1.00000
116 -4.5120 1.00000
117 -4.5092 1.00000
118 -4.5064 1.00000
119 -4.3341 1.00000
120 -4.2669 1.00000
121 -4.2310 1.00000
122 -4.2234 1.00000
123 -4.2219 1.00000
124 -4.2102 1.00000
125 -4.2080 1.00000
126 -4.2047 1.00000
127 -4.1999 1.00000
128 -4.1335 1.00000
129 -4.1320 1.00000
130 -4.1284 1.00000
131 -4.0987 1.00000
132 -4.0815 1.00000
133 -4.0748 1.00000
134 -4.0676 1.00000
135 -4.0635 1.00000
136 -4.0564 1.00000
137 -4.0519 1.00000
138 -4.0456 1.00000
139 -3.9340 1.00000
140 -3.9172 1.00000
141 -3.9169 1.00000
142 -3.9136 1.00000
143 -3.9063 1.00000
144 -3.9001 1.00000
145 -3.8982 1.00000
146 -3.8936 1.00000
147 -3.8792 1.00000
148 -3.7891 1.00000
149 -3.7872 1.00000
150 -3.7432 1.00000
151 -3.6873 1.00000
152 -3.6854 1.00000
153 -3.6825 1.00000
154 -3.6728 1.00000
155 -3.6689 1.00000
156 -3.6553 1.00000
157 -3.6006 1.00000
158 -3.5972 1.00000
159 -3.5918 1.00000
160 -3.4354 1.00000
161 -3.4336 1.00000
162 -3.4295 1.00000
163 -3.4268 1.00000
164 -3.4200 1.00000
165 -3.4154 1.00000
166 -3.3460 1.00000
167 -3.3269 1.00000
168 -3.3254 1.00000
169 -3.3197 1.00000
170 -3.3142 1.00000
171 -3.3087 1.00000
172 -3.2989 1.00000
173 -3.2844 1.00000
174 -3.2756 1.00000
175 -3.2620 1.00000
176 -3.2588 1.00000
177 -3.2471 1.00000
178 -3.2410 1.00000
179 -3.2359 1.00000
180 -3.2310 1.00000
181 -3.2295 1.00000
182 -3.2276 1.00000
183 -3.2275 1.00000
184 -3.2219 1.00000
185 -3.2201 1.00000
186 -3.2163 1.00000
187 -3.2139 1.00000
188 -3.2117 1.00000
189 -3.2098 1.00000
190 -3.2064 1.00000
191 -3.2032 1.00000
192 -3.1982 1.00000
193 -3.1830 1.00000
194 -3.1322 1.00000
195 -3.1021 1.00000
196 -3.0903 1.00000
197 -3.0862 1.00000
198 -3.0821 1.00000
199 -3.0746 1.00000
200 -3.0480 1.00000
201 -3.0371 1.00000
202 -3.0272 1.00000
203 -3.0179 1.00000
204 -3.0131 1.00000
205 -3.0077 1.00000
206 -2.9633 1.00000
207 -2.9556 1.00000
208 -2.9380 1.00000
209 -2.9300 1.00000
210 -2.9235 1.00000
211 -2.9133 1.00000
212 -2.9037 1.00000
213 -2.8976 1.00000
214 -2.8880 1.00000
215 -2.8507 1.00000
216 -2.6769 1.00000
217 -2.6288 1.00000
218 -2.5380 1.00000
219 -2.5310 1.00000
220 -2.5253 1.00000
221 -2.5230 1.00000
222 -2.5181 1.00000
223 -2.5140 1.00000
224 -2.5112 1.00000
225 -2.4638 1.00000
226 -2.4561 1.00000
227 -2.4547 1.00000
228 -2.4522 1.00000
229 -2.4476 1.00000
230 -2.4411 1.00000
231 -2.4021 1.00000
232 -2.3979 1.00000
233 -2.3938 1.00000
234 -2.3412 1.00000
235 -2.3282 1.00000
236 -2.3013 1.00000
237 -2.2607 1.00000
238 -2.2555 1.00000
239 -2.2538 1.00000
240 -2.2452 1.00000
241 -2.2420 1.00000
242 -2.2382 1.00000
243 -2.1672 1.00000
244 -2.1604 1.00000
245 -2.1574 1.00000
246 -2.1521 1.00000
247 -2.1017 1.00000
248 -2.0449 1.00000
249 -1.8904 1.00000
250 -1.8771 1.00000
251 -1.8624 1.00000
252 -1.8565 1.00000
253 -1.8553 1.00000
254 -1.8500 1.00000
255 -1.8180 1.00000
256 -1.8031 1.00000
257 -1.7855 1.00000
258 -1.7804 1.00000
259 -1.7748 1.00000
260 -1.7720 1.00000
261 -1.7700 1.00000
262 -1.7642 1.00000
263 -1.7470 1.00000
264 -1.7447 1.00000
265 -1.7418 1.00000
266 -1.7389 1.00000
267 -1.7308 1.00000
268 -1.7222 1.00000
269 -1.5826 1.00000
270 -1.5722 1.00000
271 -1.5614 1.00000
272 -1.5572 1.00000
273 -1.5525 1.00000
274 -1.5520 1.00000
275 -1.5241 1.00000
276 -1.5003 1.00000
277 -1.4971 1.00000
278 -1.4959 1.00000
279 -1.4769 1.00000
280 -1.4551 1.00000
281 -1.4500 1.00000
282 -1.4474 1.00000
283 -1.4420 1.00000
284 -1.4375 1.00000
285 -1.4205 1.00000
286 -1.4113 1.00000
287 -1.3717 1.00000
288 -1.3029 1.00000
289 -1.2965 1.00000
290 -1.2873 1.00000
291 -1.2866 1.00000
292 -1.2784 1.00000
293 -1.2744 1.00000
294 -1.2636 1.00000
295 -1.1755 1.00000
296 -1.1728 1.00000
297 -1.1696 1.00000
298 -0.9950 1.00000
299 -0.9873 1.00000
300 -0.9574 1.00000
301 -0.7693 1.00000
302 -0.7669 1.00000
303 -0.7635 1.00000
304 -0.7622 1.00000
305 -0.7594 1.00000
306 -0.7575 1.00000
307 -0.6994 1.00000
308 -0.6958 1.00000
309 -0.6161 1.00000
310 -0.5744 1.00000
311 -0.5621 1.00000
312 -0.5609 1.00000
313 -0.5557 1.00000
314 -0.5344 1.00000
315 -0.5157 1.00000
316 -0.4497 1.00000
317 -0.4300 1.00000
318 -0.4143 1.00000
319 -0.3592 1.00063
320 -0.3583 1.00068
321 -0.3566 1.00080
322 -0.2520 0.86401
323 -0.2418 0.73015
324 -0.1996 0.09866
325 -0.1962 0.06784
326 -0.1916 0.03326
327 -0.1881 0.01243
328 -0.1867 0.00537
329 -0.1837 -0.00724
330 -0.1834 -0.00835
331 -0.1804 -0.01813
332 -0.1778 -0.02460
333 -0.1708 -0.03408
334 -0.1705 -0.03429
335 -0.1653 -0.03539
336 -0.1315 -0.01020
337 -0.1311 -0.00999
338 -0.1281 -0.00827
339 0.0092 -0.00000
340 0.0340 -0.00000
341 0.0408 -0.00000
342 0.0478 -0.00000
343 0.0497 -0.00000
344 0.0514 -0.00000
345 0.0523 -0.00000
346 0.0695 -0.00000
347 0.0713 -0.00000
348 0.0745 -0.00000
349 0.0766 -0.00000
350 0.0780 -0.00000
351 0.0812 -0.00000
352 0.0960 -0.00000
353 0.1614 -0.00000
354 0.3562 -0.00000
355 0.3567 -0.00000
356 0.3580 -0.00000
357 0.3838 -0.00000
358 0.3842 -0.00000
359 0.3857 -0.00000
360 0.4518 -0.00000
361 0.7153 -0.00000
362 0.7237 -0.00000
363 0.7451 -0.00000
364 1.2448 0.00000
365 1.8354 0.00000
366 1.8368 0.00000
367 1.8378 0.00000
368 1.8397 0.00000
369 1.8411 0.00000
370 1.8433 0.00000
371 2.0757 0.00000
372 2.1395 0.00000
373 2.1428 0.00000
374 2.1564 0.00000
375 2.1704 0.00000
376 2.1748 0.00000
377 2.1931 0.00000
378 2.2269 0.00000
379 2.2961 0.00000
380 2.3633 0.00000
381 2.3764 0.00000
382 2.3782 0.00000
383 2.3814 0.00000
384 2.4141 0.00000
385 2.4368 0.00000
386 2.5055 0.00000
387 2.5146 0.00000
388 2.5211 0.00000
389 2.8482 0.00000
390 2.8586 0.00000
391 2.8683 0.00000
392 3.4401 0.00000
393 3.4776 0.00000
394 3.4952 0.00000
395 3.5027 0.00000
396 3.5315 0.00000
397 3.5697 0.00000
398 4.2862 0.00000
399 4.3125 0.00000
400 4.4458 0.00000
401 4.4719 0.00000
402 4.5115 0.00000
403 4.5692 0.00000
404 4.7461 0.00000
405 4.8695 0.00000
406 5.2061 0.00000
407 5.2227 0.00000
408 5.2691 0.00000
409 5.3388 0.00000
410 5.3642 0.00000
411 5.3739 0.00000
412 5.4066 0.00000
413 5.4400 0.00000
414 5.5430 0.00000
415 5.6936 0.00000
416 5.8059 0.00000
417 5.8146 0.00000
418 5.8677 0.00000
419 5.9084 0.00000
420 5.9241 0.00000
421 5.9537 0.00000
422 6.1500 0.00000
423 6.2606 0.00000
424 6.3175 0.00000
425 6.3715 0.00000
426 6.3866 0.00000
427 6.4079 0.00000
428 6.4547 0.00000
429 6.5130 0.00000
430 6.6004 0.00000
431 6.6754 0.00000
432 6.7711 0.00000
433 6.8186 0.00000
434 6.8418 0.00000
435 6.8717 0.00000
436 6.8970 0.00000
437 6.9910 0.00000
438 7.1064 0.00000
439 7.1236 0.00000
440 7.1611 0.00000
441 7.1779 0.00000
442 7.2168 0.00000
443 7.2744 0.00000
444 7.3056 0.00000
445 7.3762 0.00000
446 7.4126 0.00000
447 7.4284 0.00000
448 7.5060 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2734 1.00000
2 -21.3954 1.00000
3 -21.0026 1.00000
4 -20.0413 1.00000
5 -11.1609 1.00000
6 -10.1749 1.00000
7 -9.5910 1.00000
8 -8.9331 1.00000
9 -8.9061 1.00000
10 -8.3033 1.00000
11 -8.3011 1.00000
12 -8.2300 1.00000
13 -7.5937 1.00000
14 -7.4144 1.00000
15 -7.4120 1.00000
16 -7.2839 1.00000
17 -7.1287 1.00000
18 -7.0849 1.00000
19 -7.0797 1.00000
20 -7.0760 1.00000
21 -7.0636 1.00000
22 -6.9066 1.00000
23 -6.8981 1.00000
24 -6.8477 1.00000
25 -6.8383 1.00000
26 -6.7392 1.00000
27 -6.7378 1.00000
28 -6.7014 1.00000
29 -6.6871 1.00000
30 -6.6721 1.00000
31 -6.6615 1.00000
32 -6.5653 1.00000
33 -6.5588 1.00000
34 -6.5304 1.00000
35 -6.5160 1.00000
36 -6.4572 1.00000
37 -6.4542 1.00000
38 -6.4379 1.00000
39 -6.3487 1.00000
40 -6.3400 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76393
E6 (eV) : -19.9696
E8 (eV) : -17.7944
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389823.28615389243.65481************ -342.28143 -145.05669 2.69947
Hartree400066.61024399574.41895************ -249.22969 -130.95531 34.10673
E(xc) -2991.01774 -2991.12039 -3009.83179 -0.37259 -0.21814 -0.06790
Local ************************808001.16069 576.54333 272.18606 -38.83567
n-local 309.13551 307.69392 243.54470 1.23361 1.97654 -1.12567
augment 3336.02171 3336.19897 3450.65309 0.31075 -0.63881 -0.28804
Kinetic 9861.10076 9853.78967 10169.47880 13.09637 1.42589 3.22440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73698 -39.66483 -26.74868 0.01943 0.00657 -0.01654
-------------------------------------------------------------------------------------
Total -66.29668 -68.06598 4.90168 -0.68023 -1.27390 -0.30322
in kB -34.34546 -35.26206 2.53935 -0.35240 -0.65995 -0.15708
external pressure = -22.36 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
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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
-----------------------------------------------------------------------------------------------
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0.866E+00 0.337E+00 0.288E+04 -.878E+00 -.340E+00 -.288E+04 0.122E-01 0.425E-02 -.102E+01 0.377E-04 -.678E-04 -.491E-02
0.144E-01 -.218E+01 0.106E+04 -.284E-01 0.219E+01 -.106E+04 0.217E-01 -.876E-02 -.362E+00 -.600E-03 0.286E-03 -.147E-01
-.319E+01 0.136E+00 0.107E+04 0.319E+01 -.104E+00 -.107E+04 0.157E-01 -.347E-01 -.419E+00 -.832E-03 0.312E-03 -.145E-01
-.315E+01 -.354E+01 0.107E+04 0.316E+01 0.355E+01 -.107E+04 -.476E-02 -.107E-01 -.404E+00 -.309E-03 -.141E-03 -.146E-01
0.423E+01 0.707E+00 0.107E+04 -.422E+01 -.681E+00 -.107E+04 -.129E-01 -.239E-01 -.362E+00 -.704E-03 0.398E-03 -.147E-01
-.682E-01 0.177E+01 0.106E+04 0.642E-01 -.176E+01 -.106E+04 0.867E-02 -.115E-01 -.362E+00 -.745E-04 -.717E-03 -.148E-01
0.433E+01 0.482E+01 0.106E+04 -.425E+01 -.481E+01 -.106E+04 -.844E-01 -.167E-01 -.449E+00 -.334E-04 -.784E-03 -.148E-01
0.330E+00 -.258E+01 0.107E+04 -.305E+00 0.260E+01 -.107E+04 -.243E-01 -.167E-02 -.353E+00 -.269E-03 -.959E-03 -.143E-01
0.439E+00 0.297E+01 0.106E+04 -.364E+00 -.293E+01 -.106E+04 -.688E-01 -.430E-01 -.470E+00 -.841E-03 -.516E-03 -.142E-01
-.396E+01 -.860E-01 0.107E+04 0.393E+01 0.121E+00 -.107E+04 0.198E-01 -.325E-01 -.438E+00 0.734E-03 0.485E-03 -.144E-01
-.126E+00 -.672E+01 0.107E+04 0.140E+00 0.669E+01 -.107E+04 -.200E-01 0.371E-01 -.402E+00 0.652E-03 0.540E-03 -.141E-01
0.275E+01 0.454E+00 0.108E+04 -.276E+01 -.462E+00 -.108E+04 -.213E-02 0.696E-02 -.337E+00 0.802E-03 0.538E-03 -.146E-01
0.314E+01 -.519E+01 0.107E+04 -.316E+01 0.517E+01 -.107E+04 0.142E-01 0.232E-01 -.362E+00 0.256E-03 0.988E-03 -.143E-01
-.409E+01 0.478E+01 0.107E+04 0.405E+01 -.476E+01 -.107E+04 0.473E-01 -.333E-01 -.422E+00 0.573E-04 -.555E-04 -.140E-01
-.516E-01 0.157E+01 0.106E+04 0.263E-01 -.158E+01 -.106E+04 0.247E-01 -.616E-02 -.412E+00 0.340E-03 0.540E-04 -.142E-01
-.190E+00 0.643E+01 0.107E+04 0.149E+00 -.644E+01 -.107E+04 0.348E-01 -.922E-03 -.415E+00 0.819E-03 -.304E-03 -.146E-01
-.239E+00 -.292E+01 0.106E+04 0.238E+00 0.284E+01 -.106E+04 0.240E-02 0.758E-01 -.487E+00 0.782E-05 -.134E-03 -.138E-01
0.127E+02 0.189E+02 -.743E+03 -.127E+02 -.189E+02 0.743E+03 -.573E-01 -.123E-01 0.238E+00 0.655E-03 -.150E-03 -.144E-01
0.170E+02 -.613E+01 -.735E+03 -.170E+02 0.613E+01 0.735E+03 0.145E-01 0.747E-03 0.341E+00 0.267E-03 0.992E-03 -.143E-01
0.106E+02 0.981E+01 -.771E+03 -.106E+02 -.980E+01 0.771E+03 0.195E-01 -.806E-02 0.326E+00 -.839E-03 -.502E-03 -.143E-01
0.890E+00 -.429E+01 -.767E+03 -.935E+00 0.428E+01 0.767E+03 0.584E-01 0.103E-01 0.426E+00 -.869E-03 0.193E-03 -.146E-01
0.297E+01 0.164E+02 -.777E+03 -.296E+01 -.164E+02 0.777E+03 -.236E-01 -.189E-02 0.396E+00 0.745E-03 -.267E-03 -.147E-01
-.474E+01 -.575E+01 -.780E+03 0.475E+01 0.575E+01 0.780E+03 -.110E-02 0.380E-02 0.452E+00 -.563E-03 -.313E-03 -.148E-01
0.348E+01 0.614E+01 -.779E+03 -.348E+01 -.619E+01 0.779E+03 -.260E-02 0.664E-01 0.425E+00 -.512E-03 -.987E-03 -.145E-01
0.693E+01 -.577E+01 -.772E+03 -.691E+01 0.584E+01 0.771E+03 -.126E-01 -.649E-01 0.431E+00 0.458E-03 0.647E-03 -.146E-01
-.178E+02 -.100E+02 -.752E+03 0.178E+02 0.100E+02 0.751E+03 0.286E-01 0.482E-01 0.313E+00 -.354E-03 0.167E-03 -.147E-01
-.950E+01 0.162E+02 -.744E+03 0.959E+01 -.162E+02 0.743E+03 -.966E-01 0.342E-01 0.298E+00 0.877E-03 0.380E-07 -.146E-01
-.108E+01 -.112E+02 -.718E+03 0.112E+01 0.112E+02 0.718E+03 -.482E-01 -.469E-03 0.211E+00 0.952E-03 0.951E-03 -.144E-01
-.128E+02 0.718E+01 -.770E+03 0.128E+02 -.726E+01 0.770E+03 0.189E-01 0.553E-01 0.428E+00 -.697E-03 -.356E-03 -.146E-01
-.664E+01 -.179E+02 -.757E+03 0.664E+01 0.179E+02 0.757E+03 0.537E-02 -.542E-01 0.499E+00 -.381E-03 -.239E-03 -.145E-01
-.208E+01 -.158E+01 -.783E+03 0.207E+01 0.159E+01 0.783E+03 0.182E-01 0.347E-02 0.408E+00 -.700E-03 -.814E-03 -.144E-01
0.469E+01 -.199E+02 -.766E+03 -.470E+01 0.199E+02 0.765E+03 0.106E-01 0.160E-01 0.304E+00 0.484E-03 0.772E-03 -.144E-01
-.437E+01 0.839E+01 -.781E+03 0.437E+01 -.838E+01 0.781E+03 0.158E-02 -.256E-01 0.394E+00 0.468E-03 -.126E-03 -.146E-01
0.164E+02 0.589E+02 -.240E+04 -.167E+02 -.596E+02 0.239E+04 0.239E+00 0.787E+00 0.219E+01 0.747E-03 0.516E-03 -.459E-02
0.284E+02 0.625E+02 -.260E+04 -.284E+02 -.628E+02 0.260E+04 -.539E-02 0.266E+00 0.981E+00 0.913E-04 -.341E-03 -.425E-02
0.731E+02 0.546E+02 -.250E+04 -.737E+02 -.555E+02 0.250E+04 0.631E+00 0.931E+00 0.241E+01 0.399E-04 0.150E-03 -.418E-02
-.141E+02 0.721E+02 -.259E+04 0.141E+02 -.722E+02 0.259E+04 -.527E-01 0.103E+00 0.925E+00 0.665E-03 -.399E-04 -.469E-02
0.268E+02 -.851E+02 -.245E+04 -.264E+02 0.861E+02 0.245E+04 -.402E+00 -.964E+00 0.205E+01 0.685E-03 0.839E-03 -.474E-02
0.105E+02 -.215E+02 -.263E+04 -.106E+02 0.216E+02 0.263E+04 0.736E-01 -.801E-01 0.864E+00 0.580E-03 0.232E-03 -.488E-02
0.487E+02 -.296E+02 -.257E+04 -.491E+02 0.299E+02 0.257E+04 0.427E+00 -.258E+00 0.116E+01 0.525E-04 0.468E-03 -.454E-02
0.670E+01 0.981E+01 -.264E+04 -.673E+01 -.978E+01 0.264E+04 0.353E-01 -.352E-01 0.983E+00 0.150E-03 -.834E-04 -.456E-02
0.137E+02 0.185E+02 -.264E+04 -.137E+02 -.187E+02 0.264E+04 0.507E-01 0.150E+00 0.978E+00 -.580E-03 -.738E-03 -.443E-02
-.301E+01 0.127E+02 -.262E+04 0.291E+01 -.127E+02 0.262E+04 0.124E+00 0.116E-02 0.975E+00 -.683E-03 -.173E-03 -.443E-02
-.285E+02 0.216E+02 -.263E+04 0.285E+02 -.217E+02 0.263E+04 0.220E-01 0.503E-01 0.944E+00 -.183E-03 -.395E-03 -.491E-02
-.830E+02 0.246E+02 -.252E+04 0.834E+02 -.247E+02 0.252E+04 -.412E+00 0.182E+00 0.849E+00 -.104E-03 0.158E-03 -.482E-02
-.127E+02 -.238E+02 -.264E+04 0.128E+02 0.238E+02 0.263E+04 -.504E-01 -.219E-01 0.916E+00 -.700E-03 -.606E-03 -.463E-02
-.428E+02 -.882E+02 -.248E+04 0.433E+02 0.887E+02 0.248E+04 -.499E+00 -.427E+00 0.104E-02 -.366E-04 0.344E-03 -.499E-02
-.440E+01 -.521E+02 -.262E+04 0.447E+01 0.523E+02 0.262E+04 -.624E-01 -.111E+00 0.864E+00 -.357E-04 -.318E-03 -.495E-02
-.398E+02 -.321E+02 -.262E+04 0.398E+02 0.320E+02 0.262E+04 0.436E-01 0.452E-01 0.873E+00 -.727E-03 -.374E-04 -.457E-02
-.445E+02 0.513E+02 -.266E+03 0.466E+02 -.545E+02 0.266E+03 -.203E+01 0.333E+01 -.585E+00 0.953E-05 0.621E-05 0.357E-03
-.546E+02 -.698E+02 -.279E+03 0.582E+02 0.743E+02 0.276E+03 -.376E+01 -.498E+01 0.265E+01 0.968E-06 0.156E-04 0.279E-03
-.355E+02 0.331E+02 -.318E+03 0.430E+02 -.369E+02 0.320E+03 -.722E+01 0.369E+01 -.253E+01 0.540E-04 0.358E-05 0.381E-03
0.170E+02 -.933E+02 -.328E+03 -.170E+02 0.101E+03 0.330E+03 -.198E-01 -.785E+01 -.203E+01 0.183E-04 0.487E-04 0.373E-03
-.115E+02 -.659E+02 -.169E+04 -.181E+02 0.607E+02 0.169E+04 0.298E+02 0.575E+01 0.790E+00 0.112E-03 0.128E-03 0.203E-02
0.170E+03 -.404E+01 -.183E+04 -.205E+03 -.175E+02 0.182E+04 0.345E+02 0.218E+02 0.176E+02 0.131E-03 0.116E-03 0.229E-02
-.195E+03 0.275E+03 -.165E+04 0.213E+03 -.313E+03 0.165E+04 -.178E+02 0.391E+02 0.298E+01 -.103E-05 -.101E-04 0.224E-02
0.253E+03 0.125E+02 -.165E+04 -.299E+03 -.188E+02 0.166E+04 0.475E+02 0.686E+01 -.115E+02 0.431E-05 -.792E-05 0.237E-02
-.173E+03 -.202E+03 -.170E+04 0.175E+03 0.210E+03 0.171E+04 -.313E+01 -.976E+01 -.641E+01 -.602E-05 -.191E-04 0.229E-02
-----------------------------------------------------------------------------------------------
-.779E+02 -.584E+02 -.120E+01 0.284E-13 -.313E-12 0.139E-10 0.779E+02 0.584E+02 0.180E+01 0.279E-03 0.208E-03 -.594E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00206 6.36616 0.02626 0.002885 0.002813 -0.014928
9.61832 8.76608 0.02020 0.006477 -0.003126 -0.002830
8.23359 6.36699 0.02891 0.001320 -0.001604 -0.018177
6.84573 8.76633 0.02868 -0.002370 0.001184 -0.006562
12.38894 3.96507 0.02942 -0.001154 0.001826 -0.017058
11.00502 1.56357 0.03448 -0.001852 -0.000360 -0.003925
9.61815 3.96577 0.02852 0.002687 -0.002571 -0.009611
2.68963 1.56607 0.02664 -0.000267 0.000931 0.001819
15.16135 8.76653 0.03400 -0.002923 -0.000024 -0.013204
13.77315 6.36665 0.02537 0.001659 0.002784 -0.019705
12.38830 8.76622 0.02642 0.001567 -0.000389 -0.011440
5.46123 6.36619 0.02711 -0.004511 0.001513 -0.028906
8.23178 1.56407 0.03068 -0.000377 -0.004650 -0.005969
6.84772 3.96422 0.02989 -0.000072 -0.002818 -0.024567
5.45939 1.56362 0.02898 0.008365 0.001417 -0.005958
4.07396 3.96392 0.02653 0.000264 0.001179 -0.025319
12.38815 7.16268 2.32022 0.006773 0.001011 -0.000960
11.00252 4.76082 2.32300 0.020048 -0.001337 -0.019843
9.61947 7.16343 2.32243 0.007626 0.002263 -0.019699
13.77517 4.76136 2.31822 -0.000261 0.001812 -0.021507
11.00452 9.56274 2.32298 0.004590 -0.004137 0.001376
4.07891 2.36304 2.32646 -0.006422 -0.002018 -0.019107
8.23495 9.56465 2.31636 0.000946 0.014321 -0.015671
12.39375 2.36255 2.32780 0.005395 -0.003389 -0.004829
8.23330 4.76008 2.32357 -0.000648 0.003509 -0.048082
6.84632 7.16123 2.32131 -0.005282 0.007464 -0.037695
5.46044 4.76025 2.31554 -0.010048 -0.000370 -0.042832
15.16095 7.16093 2.32013 -0.005079 0.001423 -0.017648
9.61842 2.36122 2.32642 0.007316 -0.012794 -0.016959
13.77437 9.56458 2.32697 -0.000433 -0.013980 -0.001886
6.84716 2.36143 2.32673 -0.006070 -0.007659 -0.023473
16.54750 9.55996 2.33222 0.002421 -0.002094 -0.000727
5.46173 3.15376 4.57540 -0.015068 -0.005714 -0.015898
4.07013 5.55702 4.55832 -0.005971 -0.001880 -0.016745
2.68564 3.15450 4.58221 0.005653 0.001311 -0.005998
12.38269 5.55425 4.57323 0.012274 -0.000823 0.002474
6.84785 0.75883 4.58728 -0.009751 -0.016350 -0.000759
11.00398 7.95756 4.58060 0.001996 0.001597 0.012091
4.07494 0.75609 4.58072 -0.000834 0.012704 0.012463
13.77524 7.96534 4.57491 0.000195 -0.002385 0.005504
9.62173 5.55180 4.57794 0.009716 0.031897 -0.054015
8.24273 3.14920 4.57942 -0.008025 -0.000859 -0.082609
6.85144 5.55715 4.56009 -0.001789 0.018989 -0.047630
11.00626 3.15095 4.58204 0.033815 -0.022947 -0.024816
8.23268 7.97081 4.56649 0.000753 0.026426 -0.014964
1.30227 0.75777 4.58301 0.004203 0.004898 0.014068
5.46095 7.96151 4.58239 0.001448 0.003341 -0.014362
9.61876 0.75770 4.58949 0.008225 -0.014368 0.004078
6.84593 3.93632 6.82283 0.017874 0.036587 0.016359
5.45735 1.53984 6.88631 -0.003150 0.014033 -0.015739
4.05194 3.94428 6.84450 0.008919 0.024788 -0.002039
8.23466 1.54530 6.89473 -0.001546 0.006817 -0.052313
5.46483 6.36496 6.82390 -0.014425 0.008356 -0.025103
15.15614 8.75741 6.88924 0.001965 -0.008679 -0.003947
13.75271 6.36441 6.84234 0.019609 -0.005672 -0.000558
12.38529 8.75588 6.88348 0.006815 -0.004721 0.007054
2.68318 1.54419 6.88295 -0.000465 0.010204 0.004433
12.38022 3.95105 6.88406 0.024795 0.003187 -0.015483
11.00267 1.54867 6.88852 0.005001 -0.001035 0.006785
9.63474 3.94413 6.87097 -0.001027 0.018558 -0.103952
9.62094 8.75783 6.88256 -0.004141 0.014791 -0.005712
8.25504 6.38370 6.83540 -0.001699 0.016680 -0.085117
6.85015 8.76149 6.88592 0.003801 0.000989 -0.016345
11.00175 6.35127 6.88661 0.018453 0.028760 -0.014709
8.23528 3.89166 9.63868 0.035289 0.123157 -1.036099
8.24451 5.49903 8.85668 -0.168915 -0.506721 -0.120108
5.54669 4.77605 9.49620 0.349786 -0.056737 0.218281
4.74242 6.11700 9.45302 -0.048592 -0.221404 0.058142
7.67028 4.76553 9.26348 0.193995 0.464700 -0.044968
4.71073 5.17022 9.20027 -0.457764 0.325777 0.086810
8.45465 3.32499 10.86694 -0.007907 1.204061 1.016709
6.38639 4.47316 11.61405 0.735592 0.551721 0.233314
7.80727 4.66731 11.29812 -0.781675 -2.066165 0.617305
-----------------------------------------------------------------------------------
total drift: -0.000484 0.000186 0.003839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9719464687 eV
energy without entropy= -453.9705689717 energy(sigma->0) = -453.97148730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.197 7.836
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.274 7.199 7.839
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.275 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.219 7.803
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.211 7.787
52 0.375 0.213 7.205 7.793
53 0.368 0.217 7.214 7.799
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.215 7.202 7.793
60 0.376 0.216 7.214 7.806
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.222 7.831
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.055 0.834 0.372 2.261
66 1.121 0.630 0.323 2.073
67 1.176 0.654 0.359 2.190
68 1.168 0.621 0.347 2.136
69 0.152 0.632 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.154 0.623 0.000 0.777
72 0.155 0.622 0.000 0.777
73 0.528 0.678 0.091 1.298
--------------------------------------------------
tot 29.36 21.57 462.37 513.30
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): 5849.770
User time (sec): 4738.948
System time (sec): 1110.822
Elapsed time (sec): 5855.551
Maximum memory used (kb): 218924.
Average memory used (kb): N/A
Minor page faults: 245399
Major page faults: 0
Voluntary context switches: 3485