./iterations/neb0_image02_iter47_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 15:19:32
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 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.000- 3 2.77 15 2.77 1 2.77 11 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 26 2.79 23 2.80
32 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.79
24 2.80
7 0.662 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 4 2.77 10 2.77 28 2.79 32 2.80
30 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 14 2.78 16 2.78 26 2.79 28 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 14 2.77 6 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.78 3 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.78 12 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 25 2.77 17 2.77 44 2.77 29 2.77 19 2.77 20 2.77
24 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 18 2.77 23 2.77 26 2.77
25 2.78 1 2.80 3 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 24 2.76 36 2.76 28 2.77 22 2.77 18 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 23 2.77 30 2.77 38 2.77 19 2.77 39 2.77 17 2.77 22 2.77 37 2.77
31 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 39 2.76 31 2.76 27 2.76 33 2.76 35 2.77 20 2.77 24 2.77 21 2.77
23 2.78 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 21 2.77 24 2.77 39 2.77 19 2.77 32 2.78 46 2.78 26 2.78
22 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.75 20 2.76 46 2.77 23 2.77 22 2.77 35 2.77 18 2.77 32 2.78
29 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 29 2.77 18 2.77 42 2.77 31 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.80 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 47 2.77 19 2.77 32 2.77 27 2.77 28 2.77 25 2.78
23 2.78 3 2.79 12 2.79 4 2.79
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 27 2.77 30 2.77 26 2.77
32 2.78 12 2.79 10 2.79 9 2.79
29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 32 2.77 18 2.77 48 2.77 30 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 48 2.77 29 2.77 17 2.77 28 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 30 2.77 33 2.77 21 2.77 37 2.77
29 2.77 15 2.80 13 2.80 14 2.80
32 0.995 0.997 0.080- 47 2.75 48 2.77 29 2.77 46 2.77 26 2.77 30 2.78 23 2.78 24 2.78
28 2.78 6 2.79 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.73 22 2.76 37 2.77 31 2.77 35 2.77 42 2.77 34 2.77 43 2.77
39 2.78 27 2.78 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 53 2.77 33 2.77 36 2.78 40 2.78
43 2.78 47 2.79 55 2.81 51 2.81
35 0.079 0.329 0.158- 22 2.77 34 2.77 39 2.77 44 2.77 46 2.77 33 2.77 24 2.77 36 2.77
51 2.78 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 42 2.77 30 2.77 39 2.77 33 2.77 38 2.77 21 2.77 31 2.77
48 2.78 52 2.80 50 2.80 56 2.80
38 0.579 0.829 0.157- 19 2.77 17 2.77 21 2.77 39 2.77 37 2.77 40 2.77 36 2.77 45 2.77
41 2.77 56 2.80 61 2.81 64 2.81
39 0.329 0.079 0.158- 45 2.76 22 2.76 46 2.77 35 2.77 37 2.77 21 2.77 38 2.77 23 2.77
33 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 17 2.77 37 2.77 28 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.79 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.76 36 2.76 62 2.77 25 2.77 43 2.77 19 2.77 42 2.77 38 2.77
44 2.78 60 2.79 45 2.79 64 2.81
42 0.580 0.328 0.157- 29 2.75 48 2.76 31 2.76 49 2.77 37 2.77 25 2.77 44 2.77 33 2.77
41 2.77 43 2.79 60 2.80 52 2.82
43 0.329 0.580 0.156- 25 2.75 26 2.75 27 2.76 41 2.77 33 2.77 45 2.77 53 2.77 49 2.78
34 2.78 47 2.78 42 2.79 62 2.81
44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.76 36 2.77 35 2.77 18 2.77 42 2.77
60 2.77 41 2.78 58 2.81 59 2.81
45 0.328 0.831 0.157- 23 2.75 39 2.76 19 2.76 46 2.76 26 2.76 62 2.76 47 2.77 38 2.77
43 2.77 41 2.79 63 2.82 61 2.82
46 0.079 0.080 0.158- 44 2.76 45 2.76 47 2.76 24 2.77 39 2.77 35 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 48 2.76 46 2.76 26 2.77 28 2.77 40 2.77 45 2.77
43 2.78 34 2.79 54 2.82 63 2.82
48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.76 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.78 52 2.80 59 2.80 54 2.81
49 0.412 0.412 0.234- 33 2.73 65 2.77 42 2.77 43 2.78 52 2.79 50 2.79 51 2.79 53 2.80
60 2.81 62 2.83
50 0.412 0.160 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.79 39 2.80 37 2.80 51 2.81
33 2.81
51 0.159 0.414 0.237- 58 2.75 55 2.77 57 2.78 35 2.78 49 2.79 53 2.81 50 2.81 33 2.81
34 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 50 2.78 49 2.79 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.666 0.234- 68 2.73 47 2.75 63 2.75 54 2.75 34 2.77 43 2.77 49 2.80 55 2.80
62 2.80 51 2.81
54 0.912 0.913 0.237- 53 2.75 52 2.75 59 2.77 55 2.77 56 2.77 63 2.78 48 2.81 40 2.81
47 2.82
55 0.909 0.664 0.236- 64 2.75 56 2.75 51 2.77 54 2.77 36 2.78 40 2.78 58 2.78 53 2.80
34 2.81
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.162 0.162 0.237- 63 2.75 61 2.76 50 2.77 59 2.77 51 2.78 58 2.78 46 2.80 35 2.80
39 2.81
58 0.912 0.412 0.237- 60 2.73 51 2.75 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.81
36 2.81
59 0.913 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 58 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.73 59 2.76 64 2.76 44 2.77 41 2.79 52 2.79 42 2.80 49 2.81
62 2.81
61 0.412 0.913 0.237- 62 2.73 50 2.74 56 2.76 57 2.76 63 2.77 64 2.78 39 2.80 38 2.81
45 2.82
62 0.413 0.667 0.235- 66 2.41 61 2.73 64 2.74 63 2.76 45 2.76 41 2.77 53 2.80 43 2.81
60 2.81 49 2.83
63 0.162 0.913 0.237- 53 2.75 57 2.75 59 2.76 62 2.76 61 2.77 54 2.78 46 2.80 45 2.82
47 2.82
64 0.662 0.662 0.237- 62 2.74 55 2.75 60 2.76 56 2.77 58 2.77 61 2.78 36 2.81 38 2.81
41 2.81
65 0.538 0.394 0.318- 69 0.98 66 1.56 49 2.77
66 0.447 0.553 0.309- 69 1.02 65 1.56 62 2.41
67 0.255 0.491 0.324- 70 0.98 68 1.55
68 0.107 0.621 0.322- 70 0.99 67 1.55 53 2.73
69 0.441 0.465 0.313- 65 0.98 66 1.02
70 0.156 0.519 0.321- 67 0.98 68 0.99
71 0.589 0.409 0.387-
72 0.327 0.537 0.403-
73 0.461 0.415 0.403-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661318240 0.663392090 0.000695930
0.411463670 0.913336830 0.000439350
0.411580160 0.663493730 0.000753770
0.161399240 0.913424260 0.000654090
0.911562150 0.413200230 0.000780260
0.911740550 0.163178020 0.000949140
0.661604840 0.413315330 0.000737580
0.161627600 0.163528010 0.000800600
0.911391230 0.913374170 0.000770830
0.911184660 0.663353620 0.000622500
0.661450290 0.913208500 0.000646410
0.161392230 0.663467560 0.000627170
0.661670240 0.163017300 0.000831510
0.411675760 0.413138870 0.000635830
0.411405410 0.163163700 0.000894750
0.161511180 0.413079190 0.000810760
0.744902760 0.746261500 0.079691010
0.745058640 0.496302230 0.079721270
0.495157440 0.746464440 0.079740690
0.995195760 0.496180870 0.079732590
0.495121550 0.996261610 0.079745310
0.245635140 0.246808470 0.080338370
0.245267590 0.996641270 0.079543590
0.995816700 0.246553200 0.079992160
0.495408470 0.496024730 0.079573680
0.245108920 0.746375680 0.079437370
0.245343710 0.496108420 0.079484800
0.994926730 0.746153050 0.079479740
0.745169060 0.246279770 0.079757090
0.744747370 0.996480310 0.079862870
0.494941220 0.246428000 0.079861620
0.995012850 0.996548220 0.079821040
0.329066510 0.329791940 0.157966270
0.078339940 0.579376890 0.156776050
0.079210600 0.329383940 0.158023970
0.828288510 0.578893800 0.157284940
0.578352660 0.079414000 0.157733810
0.578601400 0.829353290 0.157479780
0.328624420 0.079241790 0.157603450
0.828272600 0.830104180 0.157204160
0.579327570 0.578806120 0.157277440
0.579914890 0.328353280 0.157153640
0.329053120 0.579984090 0.156467250
0.829901200 0.328344000 0.157281210
0.327666150 0.830934030 0.156891490
0.078759800 0.079767380 0.157633900
0.077745460 0.830923730 0.156904210
0.828756730 0.079562620 0.157646980
0.411578410 0.412255870 0.234475290
0.412266060 0.160446270 0.237057590
0.158822160 0.413791790 0.236722270
0.662973190 0.161183680 0.236917480
0.160818860 0.666032180 0.234118270
0.911604500 0.912879350 0.236938930
0.909479650 0.664060480 0.235568730
0.661765320 0.912351960 0.236884260
0.162131460 0.161782290 0.237084670
0.911547780 0.412299370 0.236946570
0.912555300 0.161897880 0.236997530
0.665260430 0.411736680 0.235743770
0.412118040 0.913040700 0.236883750
0.412887190 0.666649140 0.234999260
0.161913340 0.913488830 0.236826270
0.662360590 0.662477320 0.236947760
0.538106040 0.393917300 0.318323120
0.446887190 0.552981870 0.308527980
0.254586330 0.491443600 0.323970140
0.107010130 0.621229040 0.322263730
0.440663130 0.464571410 0.312563250
0.155894690 0.518601270 0.321290900
0.588514390 0.409091350 0.387173540
0.326738220 0.536739850 0.402584790
0.461008800 0.414591670 0.403209290
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66131824 0.66339209 0.00069593
0.41146367 0.91333683 0.00043935
0.41158016 0.66349373 0.00075377
0.16139924 0.91342426 0.00065409
0.91156215 0.41320023 0.00078026
0.91174055 0.16317802 0.00094914
0.66160484 0.41331533 0.00073758
0.16162760 0.16352801 0.00080060
0.91139123 0.91337417 0.00077083
0.91118466 0.66335362 0.00062250
0.66145029 0.91320850 0.00064641
0.16139223 0.66346756 0.00062717
0.66167024 0.16301730 0.00083151
0.41167576 0.41313887 0.00063583
0.41140541 0.16316370 0.00089475
0.16151118 0.41307919 0.00081076
0.74490276 0.74626150 0.07969101
0.74505864 0.49630223 0.07972127
0.49515744 0.74646444 0.07974069
0.99519576 0.49618087 0.07973259
0.49512155 0.99626161 0.07974531
0.24563514 0.24680847 0.08033837
0.24526759 0.99664127 0.07954359
0.99581670 0.24655320 0.07999216
0.49540847 0.49602473 0.07957368
0.24510892 0.74637568 0.07943737
0.24534371 0.49610842 0.07948480
0.99492673 0.74615305 0.07947974
0.74516906 0.24627977 0.07975709
0.74474737 0.99648031 0.07986287
0.49494122 0.24642800 0.07986162
0.99501285 0.99654822 0.07982104
0.32906651 0.32979194 0.15796627
0.07833994 0.57937689 0.15677605
0.07921060 0.32938394 0.15802397
0.82828851 0.57889380 0.15728494
0.57835266 0.07941400 0.15773381
0.57860140 0.82935329 0.15747978
0.32862442 0.07924179 0.15760345
0.82827260 0.83010418 0.15720416
0.57932757 0.57880612 0.15727744
0.57991489 0.32835328 0.15715364
0.32905312 0.57998409 0.15646725
0.82990120 0.32834400 0.15728121
0.32766615 0.83093403 0.15689149
0.07875980 0.07976738 0.15763390
0.07774546 0.83092373 0.15690421
0.82875673 0.07956262 0.15764698
0.41157841 0.41225587 0.23447529
0.41226606 0.16044627 0.23705759
0.15882216 0.41379179 0.23672227
0.66297319 0.16118368 0.23691748
0.16081886 0.66603218 0.23411827
0.91160450 0.91287935 0.23693893
0.90947965 0.66406048 0.23556873
0.66176532 0.91235196 0.23688426
0.16213146 0.16178229 0.23708467
0.91154778 0.41229937 0.23694657
0.91255530 0.16189788 0.23699753
0.66526043 0.41173668 0.23574377
0.41211804 0.91304070 0.23688375
0.41288719 0.66664914 0.23499926
0.16191334 0.91348883 0.23682627
0.66236059 0.66247732 0.23694776
0.53810604 0.39391730 0.31832312
0.44688719 0.55298187 0.30852798
0.25458633 0.49144360 0.32397014
0.10701013 0.62122904 0.32226373
0.44066313 0.46457141 0.31256325
0.15589469 0.51860127 0.32129090
0.58851439 0.40909135 0.38717354
0.32673822 0.53673985 0.40258479
0.46100880 0.41459167 0.40320929
position of ions in cartesian coordinates (Angst):
11.00944919 6.36958341 0.02021844
9.62489276 8.76943696 0.01276418
8.24119169 6.37055931 0.02189884
6.85293827 8.77027643 0.01900289
12.39695230 3.96735711 0.02266843
11.01294473 1.56675972 0.02757481
9.62633883 3.96846225 0.02142848
2.69845817 1.57012017 0.02325936
15.16774625 8.76979549 0.02239447
13.77947976 6.36921403 0.01808513
12.39575784 8.76820480 0.01877977
5.46723824 6.37030803 0.01822080
8.23954945 1.56521657 0.02415737
6.85442210 3.96676796 0.01847239
5.46570005 1.56662223 0.02599465
4.08054177 3.96619494 0.02355453
12.39552472 7.16525708 2.31521601
11.01161639 4.76526401 2.31609514
9.62774850 7.16720561 2.31665934
13.78418869 4.76409876 2.31642401
11.01208857 9.56564227 2.31679356
4.09150232 2.36974055 2.33402338
8.24408750 9.56928759 2.31093310
12.40727463 2.36728956 2.32396515
8.24223179 4.76259958 2.31180729
6.85499371 7.16635338 2.30784716
5.47025292 4.76340313 2.30922511
15.16691411 7.16421579 2.30907811
9.62685375 2.36466422 2.31713579
13.78087724 9.56774213 2.32020896
6.85342460 2.36608745 2.32017264
16.55592186 9.56839417 2.31899370
5.47651218 3.16650937 4.58930107
4.08029349 5.56290839 4.55472231
2.70412314 3.16259194 4.59097740
12.39221976 5.55826999 4.56950679
6.85236517 0.76249642 4.58254755
11.01237343 7.96306594 4.57516736
4.08269869 0.76084294 4.57876028
13.78461539 7.97027563 4.56715994
9.63152885 5.55742812 4.56928890
8.24966776 3.15269602 4.56569221
6.86329125 5.56873844 4.54575093
11.02118935 3.15260692 4.56939843
8.23904234 7.97824347 4.55807612
1.31538840 0.76588942 4.57964492
5.46813973 7.97814457 4.55844567
9.62939374 0.76392340 4.58002493
6.84844792 3.95828981 6.81207260
5.46017806 1.54053073 6.88709464
4.05467914 3.97303700 6.87735279
8.24383055 1.54761100 6.88302411
5.47509818 6.39493233 6.80170031
15.16736774 8.76504445 6.88364728
13.76449493 6.37600098 6.84383967
12.39450236 8.75998070 6.88205899
2.69436710 1.55335857 6.88788138
12.39179911 3.95870747 6.88386924
11.01488139 1.55446841 6.88534975
9.65811682 3.95330479 6.84892500
9.63050611 8.76659366 6.88204417
8.27317445 6.40085609 6.82729519
6.85899599 8.77089640 6.88037424
11.01593464 6.36080021 6.88390382
8.14958808 3.78221136 9.24805426
8.02002027 5.30947564 8.96348182
5.54686572 4.71861369 9.41211380
4.63016228 5.96475334 9.36253848
7.46091583 4.46059938 9.08071614
4.60322862 4.97936905 9.33427542
8.79257696 3.92790555 11.24832499
6.59790393 5.15352729 11.69605896
7.40942607 3.98071708 11.71420219
--------------------------------------------------------------------------------------------------------
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 4635 (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) : 0.4225172E+04 (-0.2538546E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14402.708151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634636
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403376.94867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72463062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00123835
eigenvalues EBANDS = 2468.14049826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.17214281 eV
energy without entropy = 4225.17338116 energy(sigma->0) = 4225.17255559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329085E+04 (-0.3925732E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14402.708151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634636
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403376.94867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72463062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00261932
eigenvalues EBANDS = -1860.94828375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.91278153 eV
energy without entropy = -103.91540085 energy(sigma->0) = -103.91365464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3229119E+03 (-0.3015418E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14402.708151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634636
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403376.94867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72463062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01116922
eigenvalues EBANDS = -2183.86870032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.82464821 eV
energy without entropy = -426.83581742 energy(sigma->0) = -426.82837128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8502871E+01 (-0.8402188E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14402.708151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634636
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403376.94867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72463062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01330620
eigenvalues EBANDS = -2192.37370842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32751933 eV
energy without entropy = -435.34082553 energy(sigma->0) = -435.33195473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2991729E+00 (-0.2984277E+00)
number of electron 674.0000009 magnetization 69.8782790
augmentation part 188.3482737 magnetization 53.5805048
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14402.708151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10000E+02 rms(broyden)= 0.99997E+01
rms(prec ) = 0.10075E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634636
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403376.94867248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72463062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01339759
eigenvalues EBANDS = -2192.67297268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62669219 eV
energy without entropy = -435.64008979 energy(sigma->0) = -435.63115806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4678299E+02 (-0.1104374E+02)
number of electron 674.0000009 magnetization 67.1246693
augmentation part 199.3394918 magnetization 50.3862318
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.791686 electrons x Angstroem
Tr[quadrupol] -14389.300702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018336 eV
added-field ion interaction 9.001078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72758E+01 rms(broyden)= 0.72752E+01
rms(prec ) = 0.77854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.63501247
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402536.30371933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92655706
PAW double counting = 52112.96442499 -50404.90335152
entropy T*S EENTRO = 0.01610383
eigenvalues EBANDS = -2909.92737953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84369734 eV
energy without entropy = -388.85980117 energy(sigma->0) = -388.84906528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.4030724E+03 (-0.4286701E+02)
number of electron 674.0000008 magnetization 65.5942703
augmentation part 182.2015870 magnetization 46.0084166
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.395056 electrons x Angstroem
Tr[quadrupol] -14407.287168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.196428 eV
added-field ion interaction -129.949723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14698E+02 rms(broyden)= 0.14698E+02
rms(prec ) = 0.19696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
1.0692 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.50611992
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403359.05988814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16556647
PAW double counting = 56099.37115104 -54424.62165782
entropy T*S EENTRO = -0.00854662
eigenvalues EBANDS = -2309.01750611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.91610654 eV
energy without entropy = -791.90755993 energy(sigma->0) = -791.91325767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10015
total energy-change (2. order) : 0.2936347E+03 (-0.1117879E+02)
number of electron 674.0000009 magnetization 62.7957181
augmentation part 195.8346283 magnetization 50.6103395
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.082367 electrons x Angstroem
Tr[quadrupol] -14406.583311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126856 eV
added-field ion interaction 60.953343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91286E+01 rms(broyden)= 0.91282E+01
rms(prec ) = 0.10290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.4037 0.3238 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.47875738
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403129.83221741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81942053
PAW double counting = 58082.54790386 -56432.36457747
entropy T*S EENTRO = -0.01334567
eigenvalues EBANDS = -2411.66601408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.28141815 eV
energy without entropy = -498.26807248 energy(sigma->0) = -498.27696959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7852558E+02 (-0.6731953E+01)
number of electron 674.0000009 magnetization 60.1467976
augmentation part 199.8306409 magnetization 49.2722198
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.582400 electrons x Angstroem
Tr[quadrupol] -14386.401950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009923 eV
added-field ion interaction -11.834568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58469E+01 rms(broyden)= 0.58465E+01
rms(prec ) = 0.78993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
1.7090 0.6433 0.3833 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.80777961
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402512.29230959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84220145
PAW double counting = 60837.48955057 -59216.80507026
entropy T*S EENTRO = -0.02118695
eigenvalues EBANDS = -2853.52545448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.75583494 eV
energy without entropy = -419.73464799 energy(sigma->0) = -419.74877263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.4326773E+02 (-0.3886446E+01)
number of electron 674.0000009 magnetization 58.1964907
augmentation part 200.3343355 magnetization 42.6408411
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.593434 electrons x Angstroem
Tr[quadrupol] -14407.088742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074279 eV
added-field ion interaction -51.395885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32845E+01 rms(broyden)= 0.32844E+01
rms(prec ) = 0.44824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
1.8828 0.5941 0.5941 0.3767 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.18210688
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403020.83478554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04045057
PAW double counting = 61310.87903243 -59683.83307162
entropy T*S EENTRO = 0.01074744
eigenvalues EBANDS = -2271.68123500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48810013 eV
energy without entropy = -376.49884757 energy(sigma->0) = -376.49168261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10379
total energy-change (2. order) :-0.1425744E+02 (-0.2083277E+01)
number of electron 674.0000010 magnetization 56.4726032
augmentation part 200.4549817 magnetization 40.8361881
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.280736 electrons x Angstroem
Tr[quadrupol] -14414.468218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002306 eV
added-field ion interaction 10.730283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45650E+01 rms(broyden)= 0.45644E+01
rms(prec ) = 0.60123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.1743 0.7065 0.4552 0.4552 0.1267 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38024789
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403139.86997994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66979436
PAW double counting = 61905.16808090 -60281.42175264
entropy T*S EENTRO = -0.01716508
eigenvalues EBANDS = -2225.40341907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.74553888 eV
energy without entropy = -390.72837379 energy(sigma->0) = -390.73981718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.1352435E+02 (-0.5985709E+00)
number of electron 674.0000010 magnetization 55.6849419
augmentation part 200.6277057 magnetization 40.3507535
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.524488 electrons x Angstroem
Tr[quadrupol] -14409.096283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008048 eV
added-field ion interaction 18.482104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29093E+01 rms(broyden)= 0.29092E+01
rms(prec ) = 0.36811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.0244 0.6449 0.6449 0.4426 0.4426 0.1263 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.12632730
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403033.84009865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72873524
PAW double counting = 62619.86236698 -61004.25909846
entropy T*S EENTRO = -0.00126355
eigenvalues EBANDS = -2316.58681664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.22119308 eV
energy without entropy = -377.21992953 energy(sigma->0) = -377.22077190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.2657397E+01 (-0.2957021E+00)
number of electron 674.0000010 magnetization 54.8897766
augmentation part 201.1714572 magnetization 39.1022614
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.644309 electrons x Angstroem
Tr[quadrupol] -14403.556344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012145 eV
added-field ion interaction 16.937324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22370E+01 rms(broyden)= 0.22370E+01
rms(prec ) = 0.28937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.0549 0.5981 0.5981 0.5471 0.1265 0.3902 0.3902 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.57745056
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402904.39453530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40689943
PAW double counting = 62277.21261334 -60658.66977458
entropy T*S EENTRO = 0.00221048
eigenvalues EBANDS = -2444.44731458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56379596 eV
energy without entropy = -374.56600644 energy(sigma->0) = -374.56453279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.1836711E+00 (-0.1438578E+00)
number of electron 674.0000010 magnetization 53.2441564
augmentation part 201.1656536 magnetization 37.6749148
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.628289 electrons x Angstroem
Tr[quadrupol] -14400.673386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011548 eV
added-field ion interaction 22.139906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14180E+01 rms(broyden)= 0.14180E+01
rms(prec ) = 0.16208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
2.1227 0.7527 0.7527 0.6165 0.3975 0.3975 0.1264 0.2668 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.78062859
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402843.18023881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.97565081
PAW double counting = 62323.29541001 -60705.03983471
entropy T*S EENTRO = -0.01041615
eigenvalues EBANDS = -2507.94997927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38012483 eV
energy without entropy = -374.36970868 energy(sigma->0) = -374.37665278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.4160184E+01 (-0.1229737E+00)
number of electron 674.0000009 magnetization 51.2558942
augmentation part 201.1356474 magnetization 35.9783678
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.594826 electrons x Angstroem
Tr[quadrupol] -14397.249517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010351 eV
added-field ion interaction 17.411268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14365E+01 rms(broyden)= 0.14364E+01
rms(prec ) = 0.16652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.0713 0.7655 0.7655 0.6787 0.6787 0.4033 0.4033 0.1264 0.2461 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05318766
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402796.84565707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49744847
PAW double counting = 62554.85483847 -60938.34787805
entropy T*S EENTRO = -0.01330829
eigenvalues EBANDS = -2548.48759449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.54030860 eV
energy without entropy = -378.52700031 energy(sigma->0) = -378.53587251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10543
total energy-change (2. order) :-0.3560442E+01 (-0.1307442E+00)
number of electron 674.0000009 magnetization 49.2875335
augmentation part 200.6976522 magnetization 33.9147070
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.428846 electrons x Angstroem
Tr[quadrupol] -14399.023016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005380 eV
added-field ion interaction 8.714304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13343E+01 rms(broyden)= 0.13343E+01
rms(prec ) = 0.15965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
1.9386 1.0443 1.0443 0.7285 0.7285 0.3842 0.3842 0.3790 0.1264 0.2702
0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36119514
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402867.12658187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43725910
PAW double counting = 62538.10700069 -60919.37895977
entropy T*S EENTRO = -0.00913217
eigenvalues EBANDS = -2473.24018649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10075067 eV
energy without entropy = -382.09161850 energy(sigma->0) = -382.09770661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.3321670E+01 (-0.1536761E+00)
number of electron 674.0000009 magnetization 46.2344766
augmentation part 200.3039428 magnetization 31.0616504
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.234944 electrons x Angstroem
Tr[quadrupol] -14401.818429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001615 eV
added-field ion interaction 4.073160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95919E+00 rms(broyden)= 0.95916E+00
rms(prec ) = 0.10963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.7861 1.7861 1.1333 0.7014 0.7014 0.6385 0.3749 0.3749 0.1264 0.2696
0.2289 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72381574
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402948.67364057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94110064
PAW double counting = 62438.18797468 -60816.96652001
entropy T*S EENTRO = -0.00600443
eigenvalues EBANDS = -2390.37780174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42242098 eV
energy without entropy = -385.41641655 energy(sigma->0) = -385.42041950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.5005333E+01 (-0.1478742E+00)
number of electron 674.0000009 magnetization 43.8755170
augmentation part 200.1566755 magnetization 29.2372073
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.088654 electrons x Angstroem
Tr[quadrupol] -14403.623102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 3.917564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72289E+00 rms(broyden)= 0.72287E+00
rms(prec ) = 0.83249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.9738 1.9738 1.1579 0.6898 0.6898 0.6795 0.3925 0.3925 0.4019 0.1264
0.2551 0.2427 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56960504
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402996.58760594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.32550607
PAW double counting = 62399.93467595 -60778.03761688
entropy T*S EENTRO = -0.00612264
eigenvalues EBANDS = -2344.37485025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42775395 eV
energy without entropy = -390.42163131 energy(sigma->0) = -390.42571307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.3213300E+01 (-0.7770328E-01)
number of electron 674.0000009 magnetization 40.9858374
augmentation part 200.2388830 magnetization 27.0927915
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.078737 electrons x Angstroem
Tr[quadrupol] -14403.240891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 3.949187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76808E+00 rms(broyden)= 0.76807E+00
rms(prec ) = 0.95067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.1640 2.1640 0.9548 0.9548 0.7457 0.7457 0.5921 0.3895 0.3895 0.1264
0.3124 0.2640 0.2275 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60127646
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402985.86461911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09425679
PAW double counting = 62384.50555536 -60763.10106817
entropy T*S EENTRO = -0.01021332
eigenvalues EBANDS = -2355.61489679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64105407 eV
energy without entropy = -393.63084075 energy(sigma->0) = -393.63764963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.3646608E+01 (-0.1210705E+00)
number of electron 674.0000009 magnetization 39.1880871
augmentation part 200.3470076 magnetization 26.5074033
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.119710 electrons x Angstroem
Tr[quadrupol] -14402.781120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction 6.361412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84595E+00 rms(broyden)= 0.84595E+00
rms(prec ) = 0.10396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.2106 2.2106 1.0134 1.0134 0.7658 0.7658 0.3835 0.3835 0.4684 0.4684
0.1264 0.2881 0.2487 0.2282 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.01326398
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402965.44726109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.67013409
PAW double counting = 62284.92075630 -60663.43420077
entropy T*S EENTRO = -0.01368038
eigenvalues EBANDS = -2379.74532894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.28766210 eV
energy without entropy = -397.27398172 energy(sigma->0) = -397.28310197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.1578903E+01 (-0.4891012E-01)
number of electron 674.0000009 magnetization 36.9301586
augmentation part 200.3699716 magnetization 24.9673929
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.143852 electrons x Angstroem
Tr[quadrupol] -14402.807183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction 8.073515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81317E+00 rms(broyden)= 0.81316E+00
rms(prec ) = 0.99545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.2939 2.2939 1.2072 1.2072 0.7179 0.7179 0.6579 0.6579 0.3827 0.3827
0.1264 0.3296 0.2566 0.2410 0.1850 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72518039
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402960.68423545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.66169737
PAW double counting = 62227.73648747 -60606.09624939
entropy T*S EENTRO = -0.01863285
eigenvalues EBANDS = -2386.93946740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.86656515 eV
energy without entropy = -398.84793230 energy(sigma->0) = -398.86035420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.2014638E+01 (-0.5645061E-01)
number of electron 674.0000009 magnetization 32.7775259
augmentation part 200.3288395 magnetization 21.6990429
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.145368 electrons x Angstroem
Tr[quadrupol] -14403.141397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 8.158614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78964E+00 rms(broyden)= 0.78964E+00
rms(prec ) = 0.96175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
3.2875 2.2765 1.4612 1.4612 0.7100 0.7100 0.7007 0.7007 0.4981 0.3861
0.3861 0.1264 0.3032 0.2610 0.2305 0.1852 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.81026642
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402966.79947826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.26677454
PAW double counting = 62178.70310629 -60556.88963446
entropy T*S EENTRO = -0.01571982
eigenvalues EBANDS = -2381.70517299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88120357 eV
energy without entropy = -400.86548375 energy(sigma->0) = -400.87596363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12380
total energy-change (2. order) :-0.3054016E+01 (-0.1268520E+00)
number of electron 674.0000009 magnetization 29.1875929
augmentation part 200.2011943 magnetization 19.9433529
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.080929 electrons x Angstroem
Tr[quadrupol] -14404.304302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 4.059122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73034E+00 rms(broyden)= 0.73033E+00
rms(prec ) = 0.86006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
3.9437 2.3960 1.5389 1.5389 0.7190 0.7190 0.7100 0.7100 0.6055 0.3842
0.3842 0.1264 0.3288 0.2660 0.2603 0.2303 0.1852 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71120096
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402991.52224775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.11325468
PAW double counting = 62085.74027748 -60463.45942735
entropy T*S EENTRO = -0.02234134
eigenvalues EBANDS = -2354.24459080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.93521941 eV
energy without entropy = -403.91287807 energy(sigma->0) = -403.92777230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) :-0.2421682E+01 (-0.7385071E-01)
number of electron 674.0000009 magnetization 27.3097317
augmentation part 200.1133843 magnetization 19.5087198
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.028475 electrons x Angstroem
Tr[quadrupol] -14405.801491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.343247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58310E+00 rms(broyden)= 0.58309E+00
rms(prec ) = 0.64854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
4.1865 2.4139 1.5737 1.5737 0.7226 0.7226 0.7177 0.7177 0.5667 0.3828
0.3828 0.1264 0.3142 0.2851 0.2851 0.2598 0.2300 0.1852 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30900053
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403017.54287841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.19415026
PAW double counting = 61989.87630202 -60367.07040770
entropy T*S EENTRO = -0.02362032
eigenvalues EBANDS = -2323.84810225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35690116 eV
energy without entropy = -406.33328084 energy(sigma->0) = -406.34902772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.1647230E+01 (-0.2073268E-01)
number of electron 674.0000009 magnetization 25.7543786
augmentation part 200.0749947 magnetization 18.7482744
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091012 electrons x Angstroem
Tr[quadrupol] -14406.614526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -4.021772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51274E+00 rms(broyden)= 0.51273E+00
rms(prec ) = 0.54952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
4.3108 2.4159 1.6064 1.6064 0.7250 0.7250 0.7074 0.7074 0.5105 0.4201
0.4201 0.3883 0.3883 0.1264 0.3084 0.2597 0.2308 0.2109 0.1852 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63025642
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403030.00157625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.76376480
PAW double counting = 61947.08655330 -60324.07893825
entropy T*S EENTRO = -0.02595360
eigenvalues EBANDS = -2309.12689210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.00413096 eV
energy without entropy = -407.97817737 energy(sigma->0) = -407.99547977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.1241557E+01 (-0.1243135E-01)
number of electron 674.0000009 magnetization 24.9703215
augmentation part 200.0471679 magnetization 18.7276864
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.172925 electrons x Angstroem
Tr[quadrupol] -14407.105170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -14.348686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51293E+00 rms(broyden)= 0.51293E+00
rms(prec ) = 0.54750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
4.3049 2.4042 1.5971 1.5971 0.7253 0.7253 0.7083 0.7083 0.5024 0.4219
0.4219 0.3912 0.3912 0.1264 0.3064 0.2599 0.2307 0.2075 0.1852 0.1887
0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.30271017
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403039.52869868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70457153
PAW double counting = 61924.66541435 -60301.58975725
entropy T*S EENTRO = -0.02745086
eigenvalues EBANDS = -2289.52113193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24568797 eV
energy without entropy = -409.21823711 energy(sigma->0) = -409.23653768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.4208644E+00 (-0.3220738E-02)
number of electron 674.0000009 magnetization 27.1088135
augmentation part 200.0353671 magnetization 21.2714967
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.189050 electrons x Angstroem
Tr[quadrupol] -14407.320705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction -19.070930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50469E+00 rms(broyden)= 0.50468E+00
rms(prec ) = 0.53276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
4.4425 2.1513 2.1959 1.5063 1.5063 0.7286 0.7286 0.7492 0.7492 0.6850
0.6850 0.3847 0.3847 0.4099 0.1264 0.3078 0.2582 0.2582 0.2301 0.1852
0.1956 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.58029545
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403043.76159365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33864662
PAW double counting = 61914.38257536 -60291.27754395
entropy T*S EENTRO = -0.02676745
eigenvalues EBANDS = -2280.65081944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66655235 eV
energy without entropy = -409.63978490 energy(sigma->0) = -409.65762987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11420
total energy-change (2. order) : 0.8674182E+00 (-0.1003541E-01)
number of electron 674.0000009 magnetization 30.2722848
augmentation part 200.0718367 magnetization 23.2547324
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125967 electrons x Angstroem
Tr[quadrupol] -14406.790068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -8.948891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49824E+00 rms(broyden)= 0.49823E+00
rms(prec ) = 0.53019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
4.6651 3.9668 2.1860 1.4633 1.4633 0.9260 0.9260 0.7273 0.7273 0.7085
0.7085 0.5352 0.3844 0.3844 0.3478 0.1264 0.2943 0.2622 0.2497 0.2303
0.1852 0.1956 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70291590
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403033.61257727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09141740
PAW double counting = 61953.01421698 -60330.13460320
entropy T*S EENTRO = -0.02632593
eigenvalues EBANDS = -2300.58283269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79913411 eV
energy without entropy = -408.77280818 energy(sigma->0) = -408.79035880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12546
total energy-change (2. order) : 0.5182880E+00 (-0.1486276E-01)
number of electron 674.0000009 magnetization 32.8517359
augmentation part 200.1008085 magnetization 24.1101270
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.019307 electrons x Angstroem
Tr[quadrupol] -14406.195890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.083593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46250E+00 rms(broyden)= 0.46249E+00
rms(prec ) = 0.47182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
5.1562 4.6309 2.2465 1.4536 1.4536 1.0257 1.0257 0.7253 0.7253 0.7065
0.7065 0.5542 0.3842 0.3842 0.3525 0.1264 0.2901 0.2738 0.2523 0.2348
0.2280 0.1852 0.1955 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56866667
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403025.72905104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73493801
PAW double counting = 61985.03424330 -60362.28712151
entropy T*S EENTRO = -0.01415271
eigenvalues EBANDS = -2316.33702356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28084613 eV
energy without entropy = -408.26669342 energy(sigma->0) = -408.27612856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.4523832E+00 (-0.7805481E-02)
number of electron 674.0000009 magnetization 33.0956672
augmentation part 200.1026998 magnetization 23.4007139
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.024539 electrons x Angstroem
Tr[quadrupol] -14405.819805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.230802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49104E+00 rms(broyden)= 0.49103E+00
rms(prec ) = 0.50363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
4.6328 4.7047 2.2266 1.4578 1.4578 1.0093 1.0093 0.7256 0.7256 0.7082
0.7082 0.5621 0.3842 0.3842 0.3543 0.1296 0.1264 0.2927 0.2714 0.2538
0.2290 0.2357 0.1852 0.1955 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88305538
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403021.23308894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60059002
PAW double counting = 61987.57684978 -60364.73816955
entropy T*S EENTRO = -0.00947878
eigenvalues EBANDS = -2323.56164191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73322929 eV
energy without entropy = -408.72375051 energy(sigma->0) = -408.73006970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2768198E+00 (-0.5534555E-03)
number of electron 674.0000009 magnetization 21.7067182
augmentation part 200.1033116 magnetization 11.9485933
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.033617 electrons x Angstroem
Tr[quadrupol] -14405.719531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.585797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49584E+00 rms(broyden)= 0.49584E+00
rms(prec ) = 0.50896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
5.7823 2.0315 2.0315 2.1359 1.5285 1.5285 0.9652 0.9652 0.7256 0.7256
0.7714 0.6476 0.6476 0.3842 0.3842 0.4103 0.1264 0.3454 0.3007 0.2592
0.2531 0.2302 0.1958 0.1711 0.1851 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23803453
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403020.26727992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34047687
PAW double counting = 61988.82537938 -60365.98118111
entropy T*S EENTRO = -0.00951990
eigenvalues EBANDS = -2324.90461362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01004907 eV
energy without entropy = -409.00052917 energy(sigma->0) = -409.00687577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16907
total energy-change (2. order) :-0.2848045E+01 (-0.1279735E+00)
number of electron 674.0000009 magnetization 20.8744560
augmentation part 199.7150906 magnetization 15.5206708
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.287201 electrons x Angstroem
Tr[quadrupol] -14410.124484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002413 eV
added-field ion interaction -10.977392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71578E+00 rms(broyden)= 0.71511E+00
rms(prec ) = 0.77394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
5.8579 2.1453 2.1453 2.1519 1.5449 1.5449 0.9563 0.9563 0.7257 0.7257
0.7973 0.6362 0.6362 0.3842 0.3842 0.4109 0.3465 0.1264 0.3008 0.2592
0.2532 0.2302 0.1958 0.1852 0.1711 0.1832 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67246608
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403081.74568016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68195470
PAW double counting = 61874.18063945 -60251.02874803
entropy T*S EENTRO = -0.02551481
eigenvalues EBANDS = -2251.34186598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85809404 eV
energy without entropy = -411.83257923 energy(sigma->0) = -411.84958910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.1784779E+00 (-0.2483281E-02)
number of electron 674.0000009 magnetization 6.3722829
augmentation part 199.8025978 magnetization 1.6465670
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.297031 electrons x Angstroem
Tr[quadrupol] -14410.250408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002581 eV
added-field ion interaction -11.353127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64087E+00 rms(broyden)= 0.64085E+00
rms(prec ) = 0.69029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
8.8388 2.8502 2.8502 2.1319 1.5957 1.5957 1.0571 1.0571 0.7252 0.7252
0.7058 0.7058 0.5133 0.5133 0.3843 0.3843 0.1264 0.3483 0.3321 0.2782
0.2701 0.2490 0.2303 0.1852 0.1968 0.1944 0.1712 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29656257
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403079.80144733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49007832
PAW double counting = 61863.04713378 -60239.87520045
entropy T*S EENTRO = -0.02544500
eigenvalues EBANDS = -2252.91690855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03657197 eV
energy without entropy = -412.01112697 energy(sigma->0) = -412.02809030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17222
total energy-change (2. order) :-0.1268883E+01 (-0.9191828E-01)
number of electron 674.0000009 magnetization 6.6086909
augmentation part 199.2078235 magnetization 5.8898747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.606545 electrons x Angstroem
Tr[quadrupol] -14414.609714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010763 eV
added-field ion interaction -23.183381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91846E+00 rms(broyden)= 0.91711E+00
rms(prec ) = 0.10842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
8.8469 2.8366 2.8366 2.1337 1.6028 1.6028 1.0505 1.0505 0.7252 0.7252
0.7055 0.7055 0.5120 0.5120 0.3843 0.3843 0.3488 0.3303 0.1264 0.2737
0.2737 0.2489 0.2303 0.0195 0.1852 0.1951 0.1977 0.1712 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.45812724
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403122.20214302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78999725
PAW double counting = 61696.81417511 -60073.46667412
entropy T*S EENTRO = 0.03337060
eigenvalues EBANDS = -2199.48096301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30545525 eV
energy without entropy = -413.33882585 energy(sigma->0) = -413.31657879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.1651978E+00 (-0.1405572E-02)
number of electron 674.0000009 magnetization 6.4857985
augmentation part 199.1940925 magnetization 5.7577857
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.589501 electrons x Angstroem
Tr[quadrupol] -14413.712505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010166 eV
added-field ion interaction -40.120311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93712E+00 rms(broyden)= 0.93707E+00
rms(prec ) = 0.11120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
10.3673 2.4062 2.4062 2.0924 1.7600 1.7600 0.9946 0.9946 0.7254 0.7254
0.6799 0.6799 0.5515 0.5515 0.5721 0.5721 0.3842 0.3842 0.3541 0.3322
0.1264 0.2906 0.2631 0.2499 0.2302 0.1958 0.1852 0.1836 0.1710 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.52179346
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403125.92074624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71714992
PAW double counting = 61696.98799166 -60073.63697472
entropy T*S EENTRO = 0.03128028
eigenvalues EBANDS = -2178.91980216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47065308 eV
energy without entropy = -413.50193337 energy(sigma->0) = -413.48107985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15453
total energy-change (2. order) : 0.7345127E-01 (-0.1309209E-01)
number of electron 674.0000010 magnetization 3.7045853
augmentation part 200.0120541 magnetization 2.7789253
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.478181 electrons x Angstroem
Tr[quadrupol] -14412.696699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006689 eV
added-field ion interaction -39.677616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67823E+00 rms(broyden)= 0.67553E+00
rms(prec ) = 0.87339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
12.7234 2.3170 2.3170 1.9852 1.8277 1.8277 1.0034 1.0034 0.7290 0.7290
0.6934 0.6934 0.5942 0.5942 0.5881 0.5881 0.3843 0.3843 0.3526 0.1264
0.3274 0.2949 0.2690 0.2484 0.2484 0.2297 0.1958 0.1852 0.1824 0.1710
0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96796508
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403096.73647644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81875166
PAW double counting = 61745.09187428 -60121.72452233
entropy T*S EENTRO = 0.00942351
eigenvalues EBANDS = -2208.57287228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39720181 eV
energy without entropy = -413.40662532 energy(sigma->0) = -413.40034298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15939
total energy-change (2. order) :-0.3328835E+00 (-0.1445213E-01)
number of electron 674.0000010 magnetization 3.3107521
augmentation part 200.0355039 magnetization 2.9944661
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.550336 electrons x Angstroem
Tr[quadrupol] -14413.761734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008860 eV
added-field ion interaction -25.960927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58198E+00 rms(broyden)= 0.58185E+00
rms(prec ) = 0.75963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
13.0566 2.3690 2.3690 1.9313 1.8778 1.8778 1.0040 1.0040 0.8540 0.8540
0.7289 0.7289 0.5867 0.5867 0.4799 0.4799 0.3842 0.3842 0.3610 0.3353
0.3353 0.1264 0.2921 0.2578 0.2485 0.2270 0.2270 0.1956 0.1852 0.1790
0.1707 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.68248339
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403092.75668798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53692958
PAW double counting = 61793.10310239 -60170.03305234
entropy T*S EENTRO = 0.00338353
eigenvalues EBANDS = -2226.01489856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73008529 eV
energy without entropy = -413.73346882 energy(sigma->0) = -413.73121313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12552
total energy-change (2. order) : 0.3655564E-01 (-0.1906742E-02)
number of electron 674.0000010 magnetization 3.0397754
augmentation part 200.0344946 magnetization 2.8306561
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.553933 electrons x Angstroem
Tr[quadrupol] -14413.112767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008977 eV
added-field ion interaction -37.699673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49499E+00 rms(broyden)= 0.49498E+00
rms(prec ) = 0.64059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
13.9622 2.4592 2.4592 1.9748 1.9748 1.8281 1.0929 1.0929 0.9584 0.9584
0.7271 0.7271 0.4604 0.4604 0.5694 0.5694 0.4952 0.4952 0.3842 0.3842
0.3650 0.1264 0.3191 0.2894 0.2632 0.2491 0.2302 0.1957 0.1852 0.1828
0.1711 0.1592 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.94362138
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403088.70821262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45219303
PAW double counting = 61813.42924321 -60190.54875269
entropy T*S EENTRO = 0.00325868
eigenvalues EBANDS = -2218.01353534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69352965 eV
energy without entropy = -413.69678833 energy(sigma->0) = -413.69461587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13992
total energy-change (2. order) :-0.7002301E+00 (-0.4682909E-02)
number of electron 674.0000010 magnetization 0.4006578
augmentation part 200.0560791 magnetization 0.2785339
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.563371 electrons x Angstroem
Tr[quadrupol] -14412.314524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009285 eV
added-field ion interaction -45.065487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39221E+00 rms(broyden)= 0.39221E+00
rms(prec ) = 0.48088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
18.2849 2.2608 2.2608 2.1103 2.1103 1.6204 1.4943 1.4943 0.8460 0.8460
0.7265 0.7265 0.6400 0.6400 0.5038 0.5038 0.5688 0.5688 0.3842 0.3842
0.3519 0.3519 0.1264 0.2971 0.2667 0.2622 0.2473 0.2301 0.1957 0.1852
0.1821 0.1710 0.1546 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.57749837
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403069.39835211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55719996
PAW double counting = 61842.33421319 -60219.79399151
entropy T*S EENTRO = 0.00329791
eigenvalues EBANDS = -2229.42228024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39375972 eV
energy without entropy = -414.39705764 energy(sigma->0) = -414.39485903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15049
total energy-change (2. order) :-0.8074638E+00 (-0.8427843E-02)
number of electron 674.0000010 magnetization -1.0805087
augmentation part 200.1306595 magnetization -0.6662096
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.566093 electrons x Angstroem
Tr[quadrupol] -14412.010957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009375 eV
added-field ion interaction -43.594275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30657E+00 rms(broyden)= 0.30657E+00
rms(prec ) = 0.35830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
21.4694 2.0799 2.0799 2.1301 2.1301 1.6805 1.6805 1.6228 0.8519 0.8519
0.7258 0.7258 0.7382 0.7382 0.4801 0.4801 0.5468 0.5468 0.3842 0.3842
0.4156 0.3679 0.3235 0.1264 0.2907 0.2620 0.2524 0.2303 0.2382 0.1957
0.1852 0.1814 0.1710 0.1567 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.04862121
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403038.43255369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48030846
PAW double counting = 61839.46773778 -60217.38712836
entropy T*S EENTRO = 0.00640329
eigenvalues EBANDS = -2261.13326687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20122348 eV
energy without entropy = -415.20762676 energy(sigma->0) = -415.20335791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13248
total energy-change (2. order) :-0.3673929E+00 (-0.3306663E-02)
number of electron 674.0000010 magnetization -0.6373797
augmentation part 200.1547393 magnetization -0.0047534
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.577253 electrons x Angstroem
Tr[quadrupol] -14411.979010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009748 eV
added-field ion interaction -44.453649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25285E+00 rms(broyden)= 0.25285E+00
rms(prec ) = 0.28857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
22.1565 2.0142 2.0142 1.9031 1.9031 1.8954 1.8954 1.8496 0.8802 0.8802
0.7259 0.7259 0.7711 0.7711 0.6097 0.4577 0.4577 0.4911 0.4911 0.3842
0.3842 0.3627 0.3627 0.1264 0.2927 0.2927 0.2633 0.2486 0.2296 0.2326
0.1957 0.1852 0.1818 0.1711 0.1558 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.18887366
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403029.22851812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88460061
PAW double counting = 61829.14149658 -60207.31117511
entropy T*S EENTRO = 0.00919408
eigenvalues EBANDS = -2269.00174281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56861640 eV
energy without entropy = -415.57781048 energy(sigma->0) = -415.57168110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.2853538E+00 (-0.1571597E-02)
number of electron 674.0000010 magnetization -0.0965288
augmentation part 200.1334120 magnetization 0.4278555
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.599687 electrons x Angstroem
Tr[quadrupol] -14411.838253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010521 eV
added-field ion interaction -44.392079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19987E+00 rms(broyden)= 0.19987E+00
rms(prec ) = 0.21634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
22.1287 1.9817 1.9817 2.1106 2.1106 1.8782 1.7304 1.7304 0.9252 0.9252
0.7267 0.7267 0.8206 0.8206 0.4670 0.4670 0.5637 0.5637 0.5101 0.5101
0.3842 0.3842 0.3560 0.3560 0.1264 0.3059 0.2857 0.2624 0.2497 0.2304
0.2319 0.1957 0.1852 0.1815 0.1710 0.1561 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.24967102
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403027.12269233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46411763
PAW double counting = 61833.85268108 -60212.10106624
entropy T*S EENTRO = 0.00730055
eigenvalues EBANDS = -2270.95263658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85397018 eV
energy without entropy = -415.86127073 energy(sigma->0) = -415.85640370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.1945174E+00 (-0.7864244E-03)
number of electron 674.0000010 magnetization 0.3639143
augmentation part 200.1160538 magnetization 0.7722206
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.609870 electrons x Angstroem
Tr[quadrupol] -14411.712581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010881 eV
added-field ion interaction -45.145869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17216E+00 rms(broyden)= 0.17216E+00
rms(prec ) = 0.18400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
22.0725 2.2987 2.2987 1.9420 1.9420 1.9476 1.6168 1.6168 1.0785 1.0785
0.8746 0.8746 0.7266 0.7266 0.6191 0.6191 0.4768 0.4768 0.5536 0.5536
0.3842 0.3842 0.3780 0.3780 0.1264 0.3230 0.2901 0.2727 0.2638 0.2486
0.2299 0.2312 0.1957 0.1852 0.1815 0.1710 0.1560 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.49552125
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403026.70263419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20069008
PAW double counting = 61840.43486102 -60218.73023742
entropy T*S EENTRO = 0.00544667
eigenvalues EBANDS = -2270.50078971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04848760 eV
energy without entropy = -416.05393427 energy(sigma->0) = -416.05030316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.9283970E-01 (-0.6745222E-03)
number of electron 674.0000010 magnetization 0.6639961
augmentation part 200.1043944 magnetization 0.9529100
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.612418 electrons x Angstroem
Tr[quadrupol] -14411.549518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010972 eV
added-field ion interaction -45.334484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15184E+00 rms(broyden)= 0.15184E+00
rms(prec ) = 0.16294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
22.0006 2.4713 2.4713 1.9182 1.9182 2.0094 1.5895 1.5895 1.2126 1.2126
0.7261 0.7261 0.8250 0.8250 0.7548 0.7548 0.6026 0.4726 0.4726 0.5021
0.5021 0.3842 0.3842 0.3616 0.3616 0.1264 0.3053 0.2868 0.2637 0.2516
0.2500 0.2307 0.2307 0.1957 0.1852 0.1815 0.1710 0.1560 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.30681456
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403024.12778236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03691044
PAW double counting = 61844.50709095 -60222.84219594
entropy T*S EENTRO = 0.00364476
eigenvalues EBANDS = -2272.77446441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14132730 eV
energy without entropy = -416.14497206 energy(sigma->0) = -416.14254222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.7843252E-01 (-0.4243034E-03)
number of electron 674.0000010 magnetization 0.9740120
augmentation part 200.1035204 magnetization 1.1652088
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.610321 electrons x Angstroem
Tr[quadrupol] -14411.433008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010897 eV
added-field ion interaction -43.358281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13699E+00 rms(broyden)= 0.13699E+00
rms(prec ) = 0.14883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
21.8530 2.6493 2.6493 1.9213 1.9213 2.0134 1.5981 1.5981 1.3114 1.3114
0.8774 0.8774 0.7260 0.7260 0.7817 0.7817 0.6304 0.4714 0.4714 0.5117
0.5117 0.3842 0.3842 0.3682 0.3682 0.1264 0.3128 0.2944 0.2823 0.2624
0.2494 0.2305 0.2328 0.2228 0.1957 0.1852 0.1815 0.1710 0.1511 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.28309285
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403019.12796170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89275222
PAW double counting = 61845.40924513 -60223.77360860
entropy T*S EENTRO = 0.00260125
eigenvalues EBANDS = -2279.65453568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21975982 eV
energy without entropy = -416.22236107 energy(sigma->0) = -416.22062691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.1027232E+00 (-0.5122161E-03)
number of electron 674.0000010 magnetization 1.2834910
augmentation part 200.1133422 magnetization 1.3741765
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.602096 electrons x Angstroem
Tr[quadrupol] -14411.107349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010605 eV
added-field ion interaction -42.773952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12316E+00 rms(broyden)= 0.12315E+00
rms(prec ) = 0.13651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
21.6733 2.7942 2.7942 1.9330 1.9330 2.0071 1.6880 1.6880 1.3568 1.3568
0.9251 0.9251 0.7261 0.7261 0.7884 0.7884 0.6275 0.4718 0.4718 0.5185
0.5185 0.3842 0.3842 0.4537 0.3600 0.3600 0.1264 0.3077 0.2849 0.2643
0.2580 0.2484 0.2303 0.2296 0.1957 0.1511 0.1560 0.1710 0.1852 0.1813
0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.86771322
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -403010.76354532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70596829
PAW double counting = 61847.20782612 -60225.61915587
entropy T*S EENTRO = 0.00329054
eigenvalues EBANDS = -2288.47323474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32248306 eV
energy without entropy = -416.32577360 energy(sigma->0) = -416.32357991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.1123994E+00 (-0.5387783E-03)
number of electron 674.0000010 magnetization 1.5012219
augmentation part 200.1054676 magnetization 1.4430237
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.592744 electrons x Angstroem
Tr[quadrupol] -14410.753574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010279 eV
added-field ion interaction -40.341070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94214E-01 rms(broyden)= 0.94196E-01
rms(prec ) = 0.10587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
21.5157 2.8598 2.8598 1.9449 1.9449 2.0309 2.0309 1.8895 1.3152 1.3152
0.9941 0.9941 0.7262 0.7262 0.8213 0.8213 0.6278 0.6278 0.4723 0.4723
0.5446 0.5446 0.3842 0.3842 0.3688 0.3688 0.3272 0.1264 0.3006 0.2880
0.2628 0.2494 0.2428 0.2307 0.2307 0.1957 0.1852 0.1815 0.1710 0.1511
0.1560 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.30092252
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402999.23591267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50365366
PAW double counting = 61852.91522333 -60231.39181963
entropy T*S EENTRO = 0.00213643
eigenvalues EBANDS = -2302.27774080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43488245 eV
energy without entropy = -416.43701888 energy(sigma->0) = -416.43559459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12845
total energy-change (2. order) :-0.5673014E-01 (-0.1213941E-02)
number of electron 674.0000009 magnetization 1.0016642
augmentation part 200.0343732 magnetization 0.6303497
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.574126 electrons x Angstroem
Tr[quadrupol] -14410.626175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009643 eV
added-field ion interaction -23.657201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14372E+00 rms(broyden)= 0.14337E+00
rms(prec ) = 0.16314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
22.0077 2.7264 2.7264 2.1971 2.1971 1.9536 1.9536 1.9927 1.2504 1.2504
1.0964 1.0964 0.8736 0.8736 0.7262 0.7262 0.6675 0.6675 0.4723 0.4723
0.5299 0.5299 0.5186 0.3842 0.3842 0.3596 0.3596 0.1264 0.3233 0.2994
0.2868 0.2626 0.2495 0.2411 0.2305 0.2309 0.1957 0.1852 0.1815 0.1710
0.1511 0.1560 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.98542660
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402974.39095382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30212390
PAW double counting = 61869.75780827 -60248.39346364
entropy T*S EENTRO = -0.00184652
eigenvalues EBANDS = -2343.49936208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49161259 eV
energy without entropy = -416.48976607 energy(sigma->0) = -416.49099709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.3037647E-02 (-0.5974246E-03)
number of electron 674.0000010 magnetization 1.1242802
augmentation part 200.1613322 magnetization 1.0649426
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.538532 electrons x Angstroem
Tr[quadrupol] -14409.851735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008484 eV
added-field ion interaction -25.404079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72783E-01 rms(broyden)= 0.72191E-01
rms(prec ) = 0.84595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
21.9657 3.6234 2.8187 2.8187 2.5123 1.9426 1.9426 1.3310 1.3310 1.2801
1.2801 1.1174 0.9226 0.9226 0.7262 0.7262 0.7161 0.7161 0.4722 0.4722
0.6030 0.5270 0.5270 0.3842 0.3842 0.3684 0.3684 0.1264 0.3184 0.3184
0.2911 0.2911 0.2621 0.2492 0.2381 0.2308 0.2308 0.1957 0.1852 0.1815
0.1710 0.1511 0.1560 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.23970764
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402955.79870176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20976791
PAW double counting = 61870.79107132 -60249.50565145
entropy T*S EENTRO = 0.00291912
eigenvalues EBANDS = -2360.18241773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49465024 eV
energy without entropy = -416.49756936 energy(sigma->0) = -416.49562328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12592
total energy-change (2. order) :-0.1207075E+00 (-0.1088359E-02)
number of electron 674.0000010 magnetization 0.8268074
augmentation part 200.1718117 magnetization 0.7072220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.491097 electrons x Angstroem
Tr[quadrupol] -14408.894081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007056 eV
added-field ion interaction -21.701220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60595E-01 rms(broyden)= 0.60571E-01
rms(prec ) = 0.67439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
21.9862 3.6763 2.5445 2.5445 1.8812 1.8812 1.6255 1.3266 1.3266 0.9217
0.9217 0.8950 0.8950 0.4728 0.4728 0.5826 0.5826 0.6091 0.6091 0.4239
0.4239 0.4116 0.1094 0.3570 0.3407 0.3231 0.3231 0.2974 0.2889 0.1589
0.1716 0.1716 0.1660 0.1809 0.1865 0.1959 0.2304 0.2335 0.2505 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.94399492
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402930.69805752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02230609
PAW double counting = 61891.28589626 -60270.10184300
entropy T*S EENTRO = 0.00061985
eigenvalues EBANDS = -2388.81692909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61535778 eV
energy without entropy = -416.61597763 energy(sigma->0) = -416.61556440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11602
total energy-change (2. order) :-0.9733411E-01 (-0.5677368E-03)
number of electron 674.0000010 magnetization 0.7626024
augmentation part 200.1747740 magnetization 0.7053687
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.480839 electrons x Angstroem
Tr[quadrupol] -14408.971690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006764 eV
added-field ion interaction -14.074715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41552E-01 rms(broyden)= 0.41545E-01
rms(prec ) = 0.44787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
22.2090 4.0090 2.6388 2.6388 1.8852 1.8852 1.9029 1.3744 1.3744 0.9182
0.9182 0.9569 0.9569 0.6941 0.6941 0.4706 0.4706 0.5682 0.5682 0.4536
0.4536 0.4240 0.4240 0.1090 0.3422 0.3422 0.3131 0.2984 0.2984 0.1590
0.1660 0.1726 0.1726 0.1812 0.1868 0.1959 0.2620 0.2493 0.2305 0.2337
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.57079189
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402924.96825337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96693855
PAW double counting = 61885.21442196 -60263.91668900
entropy T*S EENTRO = 0.00063923
eigenvalues EBANDS = -2402.32919586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71269189 eV
energy without entropy = -416.71333112 energy(sigma->0) = -416.71290497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.9620046E-01 (-0.7414156E-03)
number of electron 674.0000010 magnetization 0.5243707
augmentation part 200.1759114 magnetization 0.4484091
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.435276 electrons x Angstroem
Tr[quadrupol] -14408.060781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005543 eV
added-field ion interaction -15.338434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35285E-01 rms(broyden)= 0.35282E-01
rms(prec ) = 0.38333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
22.5484 4.2269 2.6648 2.6648 1.8823 1.8823 2.0945 1.3619 1.3619 1.0034
1.0034 0.9162 0.9162 0.8336 0.4706 0.4706 0.5725 0.5725 0.6396 0.6396
0.4812 0.4125 0.4125 0.4069 0.1099 0.3429 0.3188 0.3102 0.3102 0.2915
0.1592 0.1660 0.1717 0.1717 0.1814 0.1868 0.1959 0.2585 0.2305 0.2335
0.2489 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.30829390
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402909.02136509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87836731
PAW double counting = 61889.88236617 -60268.55109607
entropy T*S EENTRO = 0.00061877
eigenvalues EBANDS = -2417.05473206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80889235 eV
energy without entropy = -416.80951113 energy(sigma->0) = -416.80909861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.5397523E-01 (-0.4947854E-03)
number of electron 674.0000010 magnetization 0.2228650
augmentation part 200.1836659 magnetization 0.1684186
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.399677 electrons x Angstroem
Tr[quadrupol] -14407.465141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004673 eV
added-field ion interaction -14.083980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29848E-01 rms(broyden)= 0.29846E-01
rms(prec ) = 0.36169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
22.8609 4.6403 2.6718 2.4900 2.4900 1.8774 1.8774 1.6655 1.2677 1.2677
0.9186 0.9186 0.9589 0.9589 0.7094 0.7094 0.4721 0.4721 0.5652 0.5652
0.4419 0.4419 0.4310 0.4310 0.1109 0.3506 0.3506 0.3189 0.2994 0.2994
0.2903 0.1593 0.1660 0.1714 0.1714 0.1960 0.1818 0.1869 0.2305 0.2335
0.2541 0.2482 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.56361799
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402896.29142054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82649769
PAW double counting = 61889.06950789 -60267.71901898
entropy T*S EENTRO = 0.00069247
eigenvalues EBANDS = -2431.06139881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86286758 eV
energy without entropy = -416.86356005 energy(sigma->0) = -416.86309841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.4645162E-01 (-0.4139530E-03)
number of electron 674.0000010 magnetization 0.1114221
augmentation part 200.1914085 magnetization 0.1000069
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.374404 electrons x Angstroem
Tr[quadrupol] -14406.925411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004101 eV
added-field ion interaction -13.193409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24201E-01 rms(broyden)= 0.24200E-01
rms(prec ) = 0.30617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
22.9951 5.8013 3.0394 2.4657 2.4657 1.8746 1.8746 1.7304 1.3029 1.3029
0.9193 0.9193 0.9671 0.9671 0.7530 0.7530 0.4734 0.4734 0.5510 0.5510
0.5194 0.5194 0.4474 0.4474 0.3980 0.1147 0.3482 0.3309 0.1593 0.1713
0.1713 0.1660 0.1839 0.1902 0.1965 0.3004 0.3004 0.2971 0.2841 0.2301
0.2350 0.2513 0.2467 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45476102
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402884.95074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77456448
PAW double counting = 61887.27478697 -60265.92387785
entropy T*S EENTRO = 0.00062285
eigenvalues EBANDS = -2443.28808187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90931920 eV
energy without entropy = -416.90994205 energy(sigma->0) = -416.90952682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.3522042E-01 (-0.1899282E-03)
number of electron 674.0000010 magnetization -0.1134835
augmentation part 200.1922141 magnetization -0.1156414
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.364443 electrons x Angstroem
Tr[quadrupol] -14406.545577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003886 eV
added-field ion interaction -12.842372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19174E-01 rms(broyden)= 0.19173E-01
rms(prec ) = 0.21582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
18.3041 5.1689 2.4909 1.9163 1.9163 1.8540 1.8540 1.6744 1.1115 1.1115
0.8201 0.8201 0.7330 0.6994 0.6994 0.6234 0.6234 0.4991 0.4991 0.4980
0.4980 0.1049 0.3809 0.3597 0.3348 0.3348 0.1593 0.1660 0.1712 0.1712
0.1827 0.1975 0.2083 0.2907 0.2907 0.2889 0.2550 0.2362 0.2411 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.80601294
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402877.88363576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72992818
PAW double counting = 61887.99773123 -60266.65999940
entropy T*S EENTRO = 0.00067173
eigenvalues EBANDS = -2450.68390323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94453962 eV
energy without entropy = -416.94521134 energy(sigma->0) = -416.94476353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.4178967E-01 (-0.1261758E-03)
number of electron 674.0000010 magnetization -0.0898156
augmentation part 200.1919891 magnetization -0.0558113
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.374669 electrons x Angstroem
Tr[quadrupol] -14406.468869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004107 eV
added-field ion interaction -12.084859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20627E-01 rms(broyden)= 0.20626E-01
rms(prec ) = 0.23497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
18.9429 5.4351 2.4971 2.0614 2.0614 1.7930 1.7930 1.6108 1.0601 1.0601
0.8160 0.8160 0.7732 0.7634 0.7634 0.6222 0.6222 0.5136 0.5136 0.5567
0.5398 0.0923 0.4140 0.3895 0.3680 0.3381 0.1595 0.1595 0.1658 0.1695
0.1856 0.1973 0.2069 0.3209 0.2927 0.2852 0.2852 0.2362 0.2416 0.2509
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56330544
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402875.09835403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66538212
PAW double counting = 61886.68845925 -60265.36835114
entropy T*S EENTRO = 0.00063023
eigenvalues EBANDS = -2454.18605587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98632929 eV
energy without entropy = -416.98695952 energy(sigma->0) = -416.98653936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.2955970E-01 (-0.3633205E-04)
number of electron 674.0000010 magnetization -0.0469518
augmentation part 200.1893968 magnetization -0.0181793
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.374510 electrons x Angstroem
Tr[quadrupol] -14405.584262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004103 eV
added-field ion interaction -27.723261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13840E-01 rms(broyden)= 0.13840E-01
rms(prec ) = 0.15670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
19.5401 6.1759 2.4875 2.2279 2.2279 1.7576 1.6190 1.6190 1.1237 1.1237
0.9208 0.9208 1.0527 0.6332 0.6332 0.7389 0.7389 0.6624 0.5214 0.5214
0.5470 0.5470 0.0928 0.3788 0.3788 0.3536 0.1592 0.1592 0.1659 0.1699
0.1827 0.1972 0.2082 0.3336 0.3305 0.2923 0.2854 0.2854 0.2362 0.2400
0.2511 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.92490664
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402874.26784247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63255282
PAW double counting = 61887.62116090 -60266.30670175
entropy T*S EENTRO = 0.00059973
eigenvalues EBANDS = -2439.36921956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01588899 eV
energy without entropy = -417.01648872 energy(sigma->0) = -417.01608890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.3933953E-01 (-0.4847476E-04)
number of electron 674.0000010 magnetization -0.0336413
augmentation part 200.1858574 magnetization -0.0161774
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.380978 electrons x Angstroem
Tr[quadrupol] -14405.936755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004246 eV
added-field ion interaction -20.245194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10247E-01 rms(broyden)= 0.10246E-01
rms(prec ) = 0.12951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
20.2496 6.4150 2.2318 2.2318 2.5006 2.0901 1.6334 1.6334 1.0999 1.0999
1.1395 0.9199 0.9199 0.6436 0.6436 0.7679 0.7679 0.6605 0.6605 0.5028
0.5028 0.5196 0.0927 0.4031 0.4031 0.3673 0.3432 0.3432 0.1591 0.1591
0.1698 0.1659 0.1830 0.1971 0.2083 0.3223 0.2934 0.2843 0.2843 0.2363
0.2395 0.2513 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.40283113
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402874.53703575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59543883
PAW double counting = 61887.82075113 -60266.51091479
entropy T*S EENTRO = 0.00055448
eigenvalues EBANDS = -2446.57550827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05522852 eV
energy without entropy = -417.05578300 energy(sigma->0) = -417.05541335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1867436E-01 (-0.1589768E-04)
number of electron 674.0000010 magnetization -0.0530886
augmentation part 200.1836347 magnetization -0.0405022
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.388064 electrons x Angstroem
Tr[quadrupol] -14406.173254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004406 eV
added-field ion interaction -15.990425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11563E-01 rms(broyden)= 0.11563E-01
rms(prec ) = 0.15913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
21.0524 6.4212 2.2034 2.2034 2.4894 2.2859 1.5956 1.5956 1.1497 1.1497
1.1858 0.9137 0.9137 0.7909 0.7909 0.6364 0.6364 0.6961 0.6961 0.5129
0.5129 0.5282 0.5282 0.0883 0.4059 0.3699 0.3699 0.1583 0.1583 0.1696
0.1659 0.1839 0.1970 0.2075 0.3304 0.3304 0.2950 0.2950 0.2363 0.2396
0.2512 0.2471 0.2839 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65744075
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402875.51365077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58237756
PAW double counting = 61887.74468598 -60266.43550350
entropy T*S EENTRO = 0.00049562
eigenvalues EBANDS = -2449.85840323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07390288 eV
energy without entropy = -417.07439850 energy(sigma->0) = -417.07406809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8656
total energy-change (2. order) :-0.4577899E-02 (-0.5357557E-05)
number of electron 674.0000010 magnetization -0.0746851
augmentation part 200.1833298 magnetization -0.0583430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.392526 electrons x Angstroem
Tr[quadrupol] -14406.274282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004507 eV
added-field ion interaction -15.003117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96360E-02 rms(broyden)= 0.96359E-02
rms(prec ) = 0.13394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
13.1839 3.1994 2.4311 1.9685 1.9685 1.7520 1.7520 1.7860 1.2835 1.2835
0.9320 0.7390 0.7390 0.5680 0.5680 0.6491 0.6491 0.6177 0.6177 0.4998
0.4998 0.0880 0.3745 0.3745 0.1412 0.3499 0.3312 0.3312 0.1635 0.1661
0.1703 0.1759 0.2005 0.2910 0.2910 0.2357 0.2421 0.2421 0.2514 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64464648
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402876.59621011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58085408
PAW double counting = 61887.44549126 -60266.13783600
entropy T*S EENTRO = 0.00053603
eigenvalues EBANDS = -2449.76461723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07848078 eV
energy without entropy = -417.07901681 energy(sigma->0) = -417.07865946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7789
total energy-change (2. order) :-0.9060885E-03 (-0.3236808E-05)
number of electron 674.0000010 magnetization -0.0293440
augmentation part 200.1838958 magnetization -0.0095884
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.395217 electrons x Angstroem
Tr[quadrupol] -14406.382091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004570 eV
added-field ion interaction -13.926812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69022E-02 rms(broyden)= 0.69021E-02
rms(prec ) = 0.88214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
13.1738 3.9771 2.5327 2.1631 2.1631 2.0751 1.6284 1.6284 1.2928 1.2928
1.0713 0.7483 0.7483 0.5518 0.5518 0.6631 0.6631 0.6249 0.6249 0.5289
0.5289 0.0898 0.4239 0.1386 0.3740 0.3654 0.3408 0.3245 0.3245 0.1621
0.1660 0.1707 0.1780 0.2010 0.2849 0.2849 0.2361 0.2397 0.2397 0.2501
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72088907
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402877.55111335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57992045
PAW double counting = 61886.99908116 -60265.69477820
entropy T*S EENTRO = 0.00052371
eigenvalues EBANDS = -2449.88256442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07938687 eV
energy without entropy = -417.07991058 energy(sigma->0) = -417.07956144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9506
total energy-change (2. order) :-0.8183054E-02 (-0.1154921E-04)
number of electron 674.0000010 magnetization 0.0039088
augmentation part 200.1817426 magnetization 0.0132435
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.400204 electrons x Angstroem
Tr[quadrupol] -14406.464407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004686 eV
added-field ion interaction -12.908500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48017E-02 rms(broyden)= 0.48015E-02
rms(prec ) = 0.62254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
13.2152 5.4679 2.5358 2.2586 2.2586 2.0708 1.5332 1.5332 1.2921 1.2921
1.2166 0.9213 0.7303 0.7303 0.5666 0.5666 0.6309 0.6309 0.6404 0.6404
0.5234 0.1017 0.4180 0.1400 0.3682 0.3635 0.3453 0.3263 0.3263 0.1625
0.1660 0.1708 0.1801 0.2010 0.2838 0.2838 0.2314 0.2314 0.2604 0.2501
0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73908498
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402878.71365184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57574603
PAW double counting = 61886.89190302 -60265.58726124
entropy T*S EENTRO = 0.00052355
eigenvalues EBANDS = -2449.74256913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08756992 eV
energy without entropy = -417.08809347 energy(sigma->0) = -417.08774444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9431
total energy-change (2. order) :-0.4741720E-02 (-0.1076875E-04)
number of electron 674.0000010 magnetization -0.0038357
augmentation part 200.1808616 magnetization -0.0035538
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.403079 electrons x Angstroem
Tr[quadrupol] -14406.517723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004753 eV
added-field ion interaction -11.798611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33119E-02 rms(broyden)= 0.33116E-02
rms(prec ) = 0.43705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
13.1828 6.6989 2.5391 2.1626 2.1626 2.1014 1.5953 1.5953 1.3572 1.2616
1.2616 1.0855 0.7398 0.7398 0.5445 0.5445 0.6591 0.6591 0.6421 0.6421
0.5503 0.5503 0.4294 0.1073 0.1402 0.3673 0.3602 0.3399 0.3265 0.3265
0.1627 0.1660 0.1707 0.1800 0.2028 0.2090 0.2851 0.2851 0.2345 0.2432
0.2432 0.2497 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.84890672
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.08717117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57257369
PAW double counting = 61886.48142761 -60265.17405702
entropy T*S EENTRO = 0.00050764
eigenvalues EBANDS = -2450.48315382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09231164 eV
energy without entropy = -417.09281928 energy(sigma->0) = -417.09248086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7600
total energy-change (2. order) :-0.1427361E-02 (-0.2863149E-05)
number of electron 674.0000010 magnetization -0.0070929
augmentation part 200.1810809 magnetization -0.0054312
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.404864 electrons x Angstroem
Tr[quadrupol] -14406.526891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004795 eV
added-field ion interaction -11.850855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23509E-02 rms(broyden)= 0.23507E-02
rms(prec ) = 0.31376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
13.1483 7.8309 2.5364 2.1755 2.1755 2.1018 1.5628 1.5628 1.6257 1.2932
1.2932 1.1602 0.7431 0.7431 0.5361 0.5361 0.6549 0.6549 0.6683 0.6683
0.6780 0.5105 0.4989 0.1057 0.3743 0.3743 0.1409 0.3539 0.3388 0.3264
0.3264 0.1628 0.1660 0.1707 0.1797 0.1993 0.2105 0.2849 0.2849 0.2328
0.2432 0.2432 0.2531 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79662054
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.41491190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57233114
PAW double counting = 61885.97611407 -60264.66866086
entropy T*S EENTRO = 0.00051105
eigenvalues EBANDS = -2450.10439774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09373900 eV
energy without entropy = -417.09425005 energy(sigma->0) = -417.09390935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7006
total energy-change (2. order) :-0.7528510E-03 (-0.1437461E-05)
number of electron 674.0000010 magnetization -0.0066280
augmentation part 200.1814465 magnetization -0.0047689
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.405581 electrons x Angstroem
Tr[quadrupol] -14406.594468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004812 eV
added-field ion interaction -10.661733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13846E-02 rms(broyden)= 0.13842E-02
rms(prec ) = 0.16162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
12.4885 7.2022 2.1225 2.1225 2.2296 2.0476 1.4629 1.4629 1.2705 1.2705
1.1245 0.5317 0.5317 0.8417 0.7704 0.7704 0.6935 0.6935 0.6303 0.5230
0.5230 0.0877 0.1083 0.4124 0.3732 0.3611 0.1610 0.1660 0.1742 0.1902
0.3209 0.3209 0.2119 0.2807 0.2752 0.2331 0.2523 0.2429 0.2429 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98572596
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.58176650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57203904
PAW double counting = 61885.56545684 -60264.25719556
entropy T*S EENTRO = 0.00051714
eigenvalues EBANDS = -2451.12792348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09449185 eV
energy without entropy = -417.09500899 energy(sigma->0) = -417.09466423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5708
total energy-change (2. order) :-0.3871751E-03 (-0.4632453E-06)
number of electron 674.0000010 magnetization 0.0025171
augmentation part 200.1816063 magnetization 0.0042620
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.405850 electrons x Angstroem
Tr[quadrupol] -14406.718310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004819 eV
added-field ion interaction -8.247004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11955E-02 rms(broyden)= 0.11951E-02
rms(prec ) = 0.13498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
12.5455 7.7416 2.2408 2.2408 2.0625 2.0625 1.4912 1.4912 1.2475 1.2475
1.0995 1.0995 0.5311 0.5311 0.6881 0.6881 0.7435 0.7435 0.6537 0.5924
0.4664 0.4664 0.0887 0.1025 0.3818 0.3818 0.3595 0.1610 0.1660 0.1751
0.1899 0.3208 0.3208 0.2100 0.2784 0.2784 0.2311 0.2549 0.2506 0.2421
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40044812
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.60770960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57165937
PAW double counting = 61885.47610442 -60264.16761196
entropy T*S EENTRO = 0.00052690
eigenvalues EBANDS = -2453.51695099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09487903 eV
energy without entropy = -417.09540593 energy(sigma->0) = -417.09505466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5779
total energy-change (2. order) :-0.3701303E-03 (-0.3622377E-06)
number of electron 674.0000010 magnetization 0.0000510
augmentation part 200.1815025 magnetization -0.0004913
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.406039 electrons x Angstroem
Tr[quadrupol] -14406.780128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004823 eV
added-field ion interaction -7.039390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10010E-02 rms(broyden)= 0.10004E-02
rms(prec ) = 0.10804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
12.6937 7.8101 2.3028 2.3028 2.0856 2.0856 1.4646 1.4646 1.2754 1.2754
1.1722 1.1722 0.5438 0.5438 0.7811 0.7040 0.7040 0.7017 0.7017 0.6407
0.5112 0.5112 0.0869 0.1002 0.4096 0.3800 0.3575 0.1610 0.1660 0.1742
0.1900 0.3247 0.3247 0.3056 0.2043 0.2158 0.2778 0.2778 0.2535 0.2395
0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.60805800
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.68131397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57144377
PAW double counting = 61885.44602657 -60264.13705044
entropy T*S EENTRO = 0.00052716
eigenvalues EBANDS = -2454.65159495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09524916 eV
energy without entropy = -417.09577632 energy(sigma->0) = -417.09542488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4249
total energy-change (2. order) :-0.2698661E-03 (-0.1836187E-06)
number of electron 674.0000010 magnetization 0.0006699
augmentation part 200.1815388 magnetization 0.0006151
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.406477 electrons x Angstroem
Tr[quadrupol] -14406.722243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004834 eV
added-field ion interaction -8.259751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82400E-03 rms(broyden)= 0.82337E-03
rms(prec ) = 0.92144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
12.6917 7.9285 2.5736 2.1352 2.1352 2.2640 1.4683 1.4683 1.2865 1.2865
1.3435 1.1617 0.5427 0.5427 0.7872 0.7061 0.7061 0.7374 0.7374 0.6387
0.5323 0.5323 0.4377 0.0868 0.1128 0.3754 0.3617 0.3518 0.1612 0.1661
0.1727 0.1811 0.1932 0.2126 0.3232 0.3178 0.2894 0.2772 0.2772 0.2535
0.2396 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.38768625
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.77269723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57116703
PAW double counting = 61885.35343990 -60264.04448808
entropy T*S EENTRO = 0.00052583
eigenvalues EBANDS = -2453.33980743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09551903 eV
energy without entropy = -417.09604485 energy(sigma->0) = -417.09569430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4754
total energy-change (2. order) :-0.2025144E-03 (-0.1845737E-06)
number of electron 674.0000010 magnetization 0.0001471
augmentation part 200.1815560 magnetization -0.0000747
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.407166 electrons x Angstroem
Tr[quadrupol] -14406.295388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004850 eV
added-field ion interaction -16.777545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73575E-03 rms(broyden)= 0.73503E-03
rms(prec ) = 0.91523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
13.0146 7.7891 3.1003 2.1897 2.1897 2.2421 1.4725 1.4725 1.6388 1.2904
1.2904 1.1348 0.5442 0.5442 0.7066 0.7066 0.7894 0.7295 0.7295 0.7433
0.6741 0.5003 0.5003 0.0822 0.1248 0.3899 0.3778 0.3607 0.1608 0.1661
0.1707 0.1822 0.1822 0.3235 0.3235 0.3121 0.2058 0.2805 0.2805 0.2641
0.2536 0.2376 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86987602
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.88099210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57116833
PAW double counting = 61885.29285173 -60263.98380789
entropy T*S EENTRO = 0.00052507
eigenvalues EBANDS = -2444.71399741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09572154 eV
energy without entropy = -417.09624661 energy(sigma->0) = -417.09589656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4550
total energy-change (2. order) :-0.1397961E-03 (-0.1663239E-06)
number of electron 674.0000010 magnetization -0.0016554
augmentation part 200.1815470 magnetization -0.0018810
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.407707 electrons x Angstroem
Tr[quadrupol] -14406.176062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004863 eV
added-field ion interaction -19.232680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61164E-03 rms(broyden)= 0.61079E-03
rms(prec ) = 0.75579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
8.8370 9.2431 3.8218 2.2647 2.2647 1.8574 1.3952 1.1808 1.1808 1.2022
0.9512 0.9512 0.5165 0.5165 0.8666 0.7601 0.6168 0.6168 0.5912 0.0751
0.5028 0.5028 0.1296 0.3783 0.3783 0.1591 0.1659 0.1782 0.3619 0.3142
0.3142 0.1992 0.2165 0.2861 0.2861 0.2748 0.2400 0.2431 0.2540 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.41472771
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.99840730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57120123
PAW double counting = 61885.28095366 -60263.97191950
entropy T*S EENTRO = 0.00052510
eigenvalues EBANDS = -2442.14159694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09586134 eV
energy without entropy = -417.09638644 energy(sigma->0) = -417.09603637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3875
total energy-change (2. order) :-0.5232346E-04 (-0.1030122E-06)
number of electron 674.0000010 magnetization 0.0005635
augmentation part 200.1815700 magnetization 0.0007238
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.407889 electrons x Angstroem
Tr[quadrupol] -14406.115263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004867 eV
added-field ion interaction -20.458285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55917E-03 rms(broyden)= 0.55824E-03
rms(prec ) = 0.68738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
9.2130 9.2130 4.1203 2.2500 2.2500 1.9253 1.3673 1.2974 1.2974 1.0985
1.0580 1.0580 0.5177 0.5177 0.8467 0.7843 0.6546 0.5981 0.5446 0.5446
0.5515 0.0737 0.1207 0.4443 0.3754 0.3754 0.1591 0.1659 0.1704 0.3501
0.3113 0.3113 0.1980 0.2165 0.2849 0.2849 0.2748 0.2402 0.2424 0.2515
0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.18911902
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402880.03109103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57125476
PAW double counting = 61885.30498605 -60263.99598629
entropy T*S EENTRO = 0.00052614
eigenvalues EBANDS = -2440.88337701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09591366 eV
energy without entropy = -417.09643980 energy(sigma->0) = -417.09608904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3353
total energy-change (2. order) :-0.1406817E-04 (-0.5288214E-07)
number of electron 674.0000010 magnetization 0.0006053
augmentation part 200.1815675 magnetization 0.0003131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.407834 electrons x Angstroem
Tr[quadrupol] -14406.114387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004866 eV
added-field ion interaction -20.455489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51420E-03 rms(broyden)= 0.51319E-03
rms(prec ) = 0.61773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
9.3036 9.3036 4.1867 2.1557 2.1557 1.8706 1.8706 1.7406 1.2815 1.0049
1.0049 0.9840 0.9253 0.5020 0.5020 0.7666 0.6418 0.6418 0.6414 0.5927
0.4713 0.4713 0.0819 0.1006 0.3762 0.3762 0.1587 0.1659 0.1705 0.3613
0.1981 0.3127 0.3127 0.3156 0.2224 0.2847 0.2847 0.2746 0.2508 0.2508
0.2386 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.19191642
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402880.03159327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57143295
PAW double counting = 61885.36194928 -60264.05290569
entropy T*S EENTRO = 0.00052675
eigenvalues EBANDS = -2440.88590887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09592773 eV
energy without entropy = -417.09645448 energy(sigma->0) = -417.09610331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3177
total energy-change (2. order) :-0.1335269E-05 (-0.3933152E-07)
number of electron 674.0000010 magnetization 0.0006053
augmentation part 200.1815675 magnetization 0.0003131
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.407685 electrons x Angstroem
Tr[quadrupol] -14406.112587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004862 eV
added-field ion interaction -20.448028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.19938041
Ewald energy TEWEN = 352892.79802139
-Hartree energ DENC = -402879.99848900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57154189
PAW double counting = 61885.39397549 -60264.08492688
entropy T*S EENTRO = 0.00052682
eigenvalues EBANDS = -2440.92659250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09592906 eV
energy without entropy = -417.09645588 energy(sigma->0) = -417.09610467
--------------------------------------------------------------------------------------------------------
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 -73.6865 2 -73.6736 3 -73.6874 4 -73.6781 5 -73.6891
6 -73.6827 7 -73.6875 8 -73.6825 9 -73.6831 10 -73.6781
11 -73.6826 12 -73.6753 13 -73.6796 14 -73.6649 15 -73.6867
16 -73.6827 17 -74.1980 18 -74.2098 19 -74.2023 20 -74.1961
21 -74.1883 22 -74.2007 23 -74.2000 24 -74.2139 25 -74.2054
26 -74.1999 27 -74.1934 28 -74.1961 29 -74.2030 30 -74.2029
31 -74.1923 32 -74.2179 33 -74.2543 34 -74.1903 35 -74.2270
36 -74.2045 37 -74.1808 38 -74.1887 39 -74.1937 40 -74.1894
41 -74.2069 42 -74.1991 43 -74.2055 44 -74.2002 45 -74.1886
46 -74.2008 47 -74.2144 48 -74.1880 49 -73.8906 50 -73.6397
51 -73.7136 52 -73.6553 53 -73.7107 54 -73.6825 55 -73.7026
56 -73.6993 57 -73.6729 58 -73.6908 59 -73.6893 60 -73.6814
61 -73.7185 62 -73.6958 63 -73.6926 64 -73.6945 65 -40.8543
66 -40.2483 67 -39.7142 68 -39.8046 69 -77.4413 70 -76.1692
71 -77.1873 72 -77.3680 73 -95.3576
E-fermi : -0.0317 XC(G=0): -5.1513 alpha+bet : -5.4141
Fermi energy: -0.0316977230
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0991 1.00000
2 -21.9160 1.00000
3 -21.6650 1.00000
4 -20.6652 1.00000
5 -10.9910 1.00000
6 -9.6407 1.00000
7 -9.4981 1.00000
8 -8.5656 1.00000
9 -8.2752 1.00000
10 -7.8156 1.00000
11 -7.8043 1.00000
12 -7.7989 1.00000
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17 -7.3174 1.00000
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20 -7.1112 1.00000
21 -6.8874 1.00000
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25 -6.7262 1.00000
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27 -6.7217 1.00000
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31 -6.6994 1.00000
32 -6.6952 1.00000
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35 -6.2602 1.00000
36 -6.2562 1.00000
37 -5.9812 1.00000
38 -5.9673 1.00000
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60 -5.7852 1.00000
61 -5.6256 1.00000
62 -5.6030 1.00000
63 -5.5997 1.00000
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73 -5.1718 1.00000
74 -5.1332 1.00000
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81 -5.0274 1.00000
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288 -1.1187 1.00000
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290 -1.0923 1.00000
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293 -1.0790 1.00000
294 -1.0659 1.00000
295 -0.9819 1.00000
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299 -0.7962 1.00000
300 -0.7459 1.00000
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305 -0.5625 1.00000
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310 -0.3874 1.00000
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317 -0.2316 1.00000
318 -0.2097 1.00000
319 -0.1653 1.00052
320 -0.1634 1.00062
321 -0.1606 1.00081
322 -0.0551 0.85178
323 -0.0513 0.80538
324 -0.0032 0.09351
325 -0.0028 0.09038
326 -0.0004 0.06881
327 0.0026 0.04492
328 0.0068 0.01815
329 0.0077 0.01285
330 0.0109 -0.00212
331 0.0148 -0.01623
332 0.0176 -0.02351
333 0.0243 -0.03350
334 0.0276 -0.03522
335 0.0398 -0.03065
336 0.0669 -0.00873
337 0.0682 -0.00805
338 0.0691 -0.00760
339 0.2024 -0.00000
340 0.2180 -0.00000
341 0.2270 -0.00000
342 0.2318 -0.00000
343 0.2436 -0.00000
344 0.2481 -0.00000
345 0.2495 -0.00000
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348 0.2670 -0.00000
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350 0.2731 -0.00000
351 0.2773 -0.00000
352 0.3144 -0.00000
353 0.3894 -0.00000
354 0.4023 -0.00000
355 0.5451 -0.00000
356 0.5476 -0.00000
357 0.5544 -0.00000
358 0.5799 -0.00000
359 0.5804 -0.00000
360 0.5814 -0.00000
361 0.6524 -0.00000
362 0.9114 -0.00000
363 0.9147 -0.00000
364 0.9551 -0.00000
365 2.0304 0.00000
366 2.0329 0.00000
367 2.0339 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71916
E6 (eV) : -19.9436
E8 (eV) : -17.7756
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388588.57842387803.58777************ -412.45384 -34.61737 78.40855
Hartree398854.25598398222.84822************ -249.13133 -22.24834 101.88947
E(xc) -2990.58738 -2991.11832 -3010.40803 -0.56508 -0.02625 -0.11005
Local ************************805501.55907 637.54460 61.25314 -175.95981
n-local 307.23627 308.47382 244.20223 -1.03442 -0.64926 -0.95484
augment 3335.82198 3336.08639 3451.65518 0.87147 -0.50669 -0.62242
Kinetic 9845.86736 9852.78685 10187.09000 23.29663 -4.90814 -3.36618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69026 -39.62936 -26.67932 0.02359 0.01147 -0.02436
-------------------------------------------------------------------------------------
Total -66.46777 -65.19452 2.65466 -1.44837 -1.69143 -0.73963
in kB -34.43409 -33.77448 1.37526 -0.75034 -0.87626 -0.38317
external pressure = -22.28 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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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+01 0.452E+00 0.287E+04 0.104E+01 -.424E+00 -.287E+04 0.221E-01 -.268E-01 -.995E+00 -.221E-04 0.735E-03 0.308E-02
-.411E+00 -.123E+01 0.287E+04 0.404E+00 0.125E+01 -.287E+04 0.115E-01 -.221E-01 -.101E+01 0.889E-04 0.841E-05 0.343E-02
-.181E+00 0.135E+00 0.287E+04 0.187E+00 -.108E+00 -.287E+04 -.763E-02 -.319E-01 -.104E+01 -.252E-03 0.475E-03 0.307E-02
0.314E+00 -.218E+01 0.287E+04 -.308E+00 0.218E+01 -.287E+04 -.612E-02 0.831E-02 -.106E+01 -.424E-03 -.114E-03 0.350E-02
0.199E+00 0.115E+01 0.287E+04 -.192E+00 -.116E+01 -.287E+04 -.856E-02 0.961E-02 -.104E+01 -.150E-03 0.930E-05 0.276E-02
-.527E+00 -.567E+00 0.287E+04 0.528E+00 0.534E+00 -.287E+04 0.180E-03 0.316E-01 -.110E+01 -.582E-03 -.960E-03 0.332E-02
-.114E+01 0.193E+01 0.287E+04 0.113E+01 -.192E+01 -.287E+04 0.129E-01 -.215E-01 -.108E+01 -.373E-03 -.342E-03 0.298E-02
0.518E+00 -.439E+00 0.287E+04 -.526E+00 0.430E+00 -.287E+04 0.797E-02 0.619E-02 -.104E+01 0.444E-04 -.778E-03 0.303E-02
0.333E+00 -.130E+01 0.287E+04 -.344E+00 0.130E+01 -.287E+04 0.661E-02 -.338E-02 -.106E+01 -.350E-04 0.210E-03 0.392E-02
0.850E-01 0.499E+00 0.287E+04 -.106E+00 -.461E+00 -.287E+04 0.217E-01 -.387E-01 -.103E+01 0.256E-03 0.103E-02 0.341E-02
-.516E+00 -.101E+01 0.287E+04 0.502E+00 0.101E+01 -.287E+04 0.138E-01 0.279E-02 -.102E+01 0.362E-03 0.266E-03 0.393E-02
0.994E+00 0.248E+00 0.287E+04 -.100E+01 -.204E+00 -.287E+04 -.695E-03 -.482E-01 -.107E+01 0.177E-04 0.734E-03 0.342E-02
-.171E+00 0.317E+00 0.287E+04 0.184E+00 -.352E+00 -.287E+04 -.180E-01 0.287E-01 -.107E+01 0.795E-04 -.689E-03 0.378E-02
0.165E+00 0.152E+01 0.287E+04 -.169E+00 -.152E+01 -.287E+04 0.776E-03 -.182E-02 -.101E+01 0.324E-04 -.203E-03 0.318E-02
-.248E-01 0.860E-01 0.287E+04 0.182E-01 -.107E+00 -.287E+04 0.148E-01 0.228E-01 -.995E+00 0.460E-03 -.477E-03 0.346E-02
0.853E+00 0.957E+00 0.287E+04 -.863E+00 -.962E+00 -.287E+04 0.121E-01 0.562E-02 -.999E+00 0.488E-03 0.861E-04 0.294E-02
-.921E-01 -.207E+01 0.106E+04 0.748E-01 0.207E+01 -.106E+04 0.264E-01 0.785E-03 -.365E+00 0.557E-03 0.160E-02 -.275E-02
-.339E+01 0.498E+00 0.106E+04 0.340E+01 -.459E+00 -.106E+04 0.187E-01 -.458E-01 -.428E+00 -.285E-03 0.335E-03 -.329E-02
-.315E+01 -.351E+01 0.106E+04 0.317E+01 0.352E+01 -.106E+04 -.184E-01 -.592E-02 -.420E+00 0.110E-03 0.974E-03 -.305E-02
0.396E+01 0.115E+01 0.106E+04 -.394E+01 -.114E+01 -.106E+04 -.136E-01 -.399E-02 -.384E+00 0.478E-03 0.106E-02 -.329E-02
-.365E-02 0.105E+01 0.106E+04 0.464E-02 -.104E+01 -.106E+04 0.418E-02 -.130E-01 -.369E+00 0.915E-03 -.220E-03 -.271E-02
0.425E+01 0.468E+01 0.105E+04 -.411E+01 -.462E+01 -.105E+04 -.136E+00 -.551E-01 -.560E+00 0.880E-03 -.813E-03 -.335E-02
-.245E+00 -.325E+01 0.107E+04 0.278E+00 0.328E+01 -.107E+04 -.291E-01 0.756E-03 -.372E+00 -.122E-03 -.655E-03 -.305E-02
-.399E+00 0.216E+01 0.106E+04 0.499E+00 -.212E+01 -.106E+04 -.857E-01 -.385E-01 -.483E+00 -.566E-03 -.115E-02 -.332E-02
-.375E+01 -.192E-01 0.107E+04 0.375E+01 0.383E-01 -.107E+04 0.203E-02 -.157E-01 -.392E+00 -.479E-03 -.152E-03 -.313E-02
-.511E-01 -.610E+01 0.107E+04 0.581E-01 0.605E+01 -.107E+04 -.149E-01 0.593E-01 -.409E+00 -.625E-03 0.707E-03 -.292E-02
0.327E+01 0.103E+01 0.108E+04 -.329E+01 -.105E+01 -.108E+04 0.151E-01 0.156E-01 -.301E+00 0.288E-03 0.519E-03 -.307E-02
0.310E+01 -.423E+01 0.107E+04 -.313E+01 0.419E+01 -.107E+04 0.329E-01 0.430E-01 -.365E+00 -.398E-04 0.135E-02 -.268E-02
-.385E+01 0.419E+01 0.107E+04 0.380E+01 -.417E+01 -.106E+04 0.586E-01 -.234E-01 -.427E+00 -.733E-03 -.143E-02 -.303E-02
0.377E+00 0.111E+01 0.106E+04 -.419E+00 -.112E+01 -.106E+04 0.429E-01 0.697E-04 -.417E+00 0.645E-04 -.280E-03 -.254E-02
0.604E+00 0.641E+01 0.106E+04 -.658E+00 -.642E+01 -.106E+04 0.529E-01 0.217E-01 -.358E+00 0.430E-03 -.117E-02 -.291E-02
-.381E+00 -.300E+01 0.106E+04 0.378E+00 0.297E+01 -.106E+04 0.819E-02 0.384E-01 -.443E+00 -.857E-03 -.689E-03 -.292E-02
0.145E+02 0.196E+02 -.758E+03 -.143E+02 -.195E+02 0.758E+03 -.227E+00 -.112E+00 -.168E-01 0.869E-03 -.665E-03 -.978E-02
0.159E+02 -.609E+01 -.739E+03 -.159E+02 0.608E+01 0.739E+03 0.119E-01 0.217E-01 0.369E+00 0.369E-03 0.164E-02 -.963E-02
0.102E+02 0.933E+01 -.783E+03 -.101E+02 -.931E+01 0.783E+03 -.491E-01 -.912E-02 0.279E+00 0.177E-03 -.500E-03 -.926E-02
0.148E+01 -.455E+01 -.771E+03 -.152E+01 0.454E+01 0.771E+03 0.649E-01 0.118E-01 0.441E+00 0.158E-03 0.167E-02 -.923E-02
0.181E+01 0.154E+02 -.780E+03 -.181E+01 -.154E+02 0.780E+03 0.273E-02 0.399E-02 0.385E+00 0.670E-03 -.108E-02 -.951E-02
-.405E+01 -.465E+01 -.784E+03 0.406E+01 0.467E+01 0.783E+03 -.176E-01 -.674E-02 0.468E+00 0.836E-03 0.106E-02 -.917E-02
0.258E+01 0.572E+01 -.783E+03 -.260E+01 -.577E+01 0.783E+03 0.324E-01 0.795E-01 0.451E+00 0.767E-03 -.112E-02 -.927E-02
0.701E+01 -.585E+01 -.773E+03 -.699E+01 0.590E+01 0.773E+03 -.170E-01 -.548E-01 0.467E+00 0.104E-03 0.126E-02 -.938E-02
-.164E+02 -.954E+01 -.755E+03 0.164E+02 0.951E+01 0.754E+03 0.384E-01 0.575E-01 0.288E+00 -.192E-03 0.675E-03 -.938E-02
-.109E+02 0.149E+02 -.743E+03 0.109E+02 -.150E+02 0.743E+03 -.423E-01 0.761E-01 0.296E+00 -.242E-03 -.128E-02 -.973E-02
-.225E+01 -.117E+02 -.717E+03 0.231E+01 0.117E+02 0.717E+03 -.547E-01 -.414E-02 0.265E+00 -.343E-03 0.691E-03 -.977E-02
-.110E+02 0.623E+01 -.768E+03 0.110E+02 -.634E+01 0.768E+03 0.347E-02 0.990E-01 0.494E+00 -.812E-03 -.104E-02 -.926E-02
-.704E+01 -.158E+02 -.760E+03 0.700E+01 0.159E+02 0.759E+03 0.375E-01 -.541E-01 0.519E+00 -.269E-03 0.480E-03 -.933E-02
-.146E+01 -.166E+01 -.787E+03 0.146E+01 0.168E+01 0.787E+03 -.253E-03 0.778E-02 0.373E+00 -.726E-03 -.129E-02 -.911E-02
0.400E+01 -.175E+02 -.757E+03 -.403E+01 0.175E+02 0.756E+03 0.396E-01 -.806E-01 0.465E+00 -.676E-03 0.627E-03 -.949E-02
-.308E+01 0.708E+01 -.783E+03 0.309E+01 -.707E+01 0.782E+03 -.135E-01 -.814E-02 0.407E+00 -.711E-03 -.119E-02 -.943E-02
0.117E+02 0.538E+02 -.237E+04 -.124E+02 -.545E+02 0.237E+04 0.725E+00 0.780E+00 0.298E+01 -.266E-03 -.609E-03 -.158E-01
0.234E+02 0.623E+02 -.260E+04 -.235E+02 -.628E+02 0.260E+04 0.105E+00 0.458E+00 0.921E+00 0.653E-04 -.198E-02 -.133E-01
0.697E+02 0.524E+02 -.251E+04 -.704E+02 -.531E+02 0.251E+04 0.752E+00 0.674E+00 0.244E+01 -.629E-03 -.656E-04 -.128E-01
-.179E+02 0.683E+02 -.259E+04 0.180E+02 -.685E+02 0.259E+04 -.935E-01 0.238E+00 0.700E+00 0.249E-03 -.241E-02 -.143E-01
0.220E+02 -.814E+02 -.246E+04 -.219E+02 0.822E+02 0.246E+04 -.172E+00 -.837E+00 0.133E+01 -.796E-03 0.192E-02 -.137E-01
0.943E+01 -.223E+02 -.263E+04 -.949E+01 0.224E+02 0.263E+04 0.541E-01 -.154E-01 0.800E+00 -.497E-03 0.276E-03 -.128E-01
0.462E+02 -.338E+02 -.257E+04 -.465E+02 0.340E+02 0.257E+04 0.365E+00 -.249E+00 0.103E+01 -.271E-03 0.186E-02 -.122E-01
0.504E+01 0.844E+01 -.264E+04 -.506E+01 -.846E+01 0.264E+04 0.373E-01 0.362E-01 0.913E+00 0.412E-03 -.239E-04 -.127E-01
0.162E+02 0.220E+02 -.264E+04 -.162E+02 -.221E+02 0.264E+04 0.385E-01 0.160E+00 0.931E+00 -.271E-03 -.128E-02 -.116E-01
0.541E+01 0.121E+02 -.262E+04 -.547E+01 -.121E+02 0.262E+04 0.768E-01 0.200E-01 0.944E+00 0.546E-04 -.115E-03 -.118E-01
-.222E+02 0.204E+02 -.263E+04 0.222E+02 -.205E+02 0.263E+04 -.181E-02 0.850E-01 0.858E+00 -.412E-04 -.156E-02 -.126E-01
-.756E+02 0.195E+02 -.252E+04 0.763E+02 -.196E+02 0.252E+04 -.640E+00 0.186E+00 0.689E+00 0.855E-03 -.649E-03 -.144E-01
-.100E+02 -.165E+02 -.264E+04 0.101E+02 0.166E+02 0.264E+04 -.627E-01 -.495E-01 0.859E+00 0.534E-03 0.358E-03 -.122E-01
-.423E+02 -.795E+02 -.250E+04 0.427E+02 0.801E+02 0.250E+04 -.475E+00 -.595E+00 0.212E+00 0.274E-03 0.186E-02 -.140E-01
-.452E+01 -.455E+02 -.263E+04 0.454E+01 0.456E+02 0.263E+04 -.135E-01 -.753E-01 0.811E+00 -.447E-03 0.684E-03 -.125E-01
-.303E+02 -.293E+02 -.262E+04 0.303E+02 0.293E+02 0.262E+04 0.250E-02 0.215E-01 0.864E+00 0.851E-03 0.170E-02 -.124E-01
-.649E+02 0.689E+02 -.300E+03 0.706E+02 -.747E+02 0.301E+03 -.567E+01 0.576E+01 -.140E+01 0.379E-03 -.211E-03 -.292E-02
-.516E+02 -.771E+02 -.295E+03 0.545E+02 0.821E+02 0.295E+03 -.365E+01 -.576E+01 0.753E+00 0.246E-03 0.670E-03 -.217E-02
-.432E+02 0.218E+02 -.306E+03 0.509E+02 -.241E+02 0.306E+03 -.772E+01 0.236E+01 -.631E+00 -.953E-03 0.257E-03 -.204E-02
0.171E+02 -.935E+02 -.311E+03 -.173E+02 0.101E+03 0.311E+03 0.192E-01 -.792E+01 -.255E+00 -.571E-03 0.392E-03 -.130E-02
0.184E+01 0.218E+01 -.176E+04 -.408E+02 -.263E+01 0.176E+04 0.393E+02 0.113E+01 -.718E+00 -.491E-04 0.204E-02 -.170E-01
0.172E+03 0.141E+02 -.184E+04 -.209E+03 -.407E+02 0.184E+04 0.365E+02 0.268E+02 0.120E+01 -.444E-02 0.127E-02 -.874E-02
-.306E+03 0.633E+02 -.155E+04 0.352E+03 -.671E+02 0.153E+04 -.460E+02 0.427E+01 0.140E+02 0.141E-01 -.699E-03 -.718E-02
0.160E+03 -.221E+03 -.156E+04 -.191E+03 0.263E+03 0.157E+04 0.316E+02 -.406E+02 -.351E+00 -.850E-02 0.123E-01 -.200E-02
0.576E+02 0.216E+03 -.162E+04 -.623E+02 -.223E+03 0.162E+04 0.531E+01 0.608E+01 -.339E+01 -.759E-03 -.227E-02 -.903E-03
-----------------------------------------------------------------------------------------------
-.502E+02 0.707E+01 -.894E+01 -.284E-12 -.171E-12 0.100E-10 0.502E+02 -.708E+01 0.935E+01 -.489E-03 0.136E-01 -.399E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00945 6.36958 0.02022 0.004727 0.002004 -0.010759
9.62489 8.76944 0.01276 0.003612 -0.002908 -0.001945
8.24119 6.37056 0.02190 -0.001931 -0.003617 -0.027667
6.85294 8.77028 0.01900 -0.001131 0.003461 -0.016613
12.39695 3.96736 0.02267 -0.000718 0.000436 -0.009410
11.01294 1.56676 0.02757 0.000507 -0.002307 -0.014862
9.62634 3.96846 0.02143 0.001193 -0.005704 -0.017884
2.69846 1.57012 0.02326 -0.000079 -0.003019 0.005545
15.16775 8.76980 0.02239 -0.004842 -0.002681 -0.019223
13.77948 6.36921 0.01809 0.001003 0.000026 -0.014901
12.39576 8.76820 0.01878 0.000115 -0.002421 -0.006941
5.46724 6.37031 0.01822 -0.008374 -0.004035 -0.033315
8.23955 1.56522 0.02416 -0.004175 -0.007395 -0.012321
6.85442 3.96677 0.01847 -0.002729 -0.003490 -0.016763
5.46570 1.56662 0.02599 0.008623 0.001140 0.006714
4.08054 3.96619 0.02355 0.002613 0.000250 -0.005911
12.39552 7.16526 2.31522 0.009384 0.001969 -0.006023
11.01162 4.76526 2.31610 0.025131 -0.006342 -0.033059
9.62775 7.16721 2.31666 0.004152 0.005204 -0.033587
13.78419 4.76410 2.31642 0.003314 0.005549 -0.023353
11.01209 9.56564 2.31679 0.006081 -0.001481 -0.002577
4.09150 2.36974 2.33402 0.005086 0.005297 -0.006920
8.24409 9.56929 2.31093 0.003973 0.026164 -0.025361
12.40727 2.36729 2.32397 0.014317 0.005168 -0.006520
8.24223 4.76260 2.31181 -0.004207 0.003483 -0.044337
6.85499 7.16635 2.30785 -0.008358 0.004302 -0.044638
5.47025 4.76340 2.30923 -0.000587 0.001170 -0.024263
15.16691 7.16422 2.30908 -0.000705 0.001670 -0.024550
9.62685 2.36466 2.31714 0.003789 -0.006705 -0.022436
13.78088 9.56774 2.32021 0.001089 -0.006999 -0.009258
6.85342 2.36609 2.32017 -0.001007 0.005510 -0.005209
16.55592 9.56839 2.31899 0.004040 0.001928 -0.013580
5.47651 3.16651 4.58930 0.002360 0.013147 0.037798
4.08029 5.56291 4.55472 -0.002226 0.006708 0.022996
2.70412 3.16259 4.59098 0.022818 0.012034 0.026841
12.39222 5.55827 4.56951 0.025033 -0.000118 0.014114
6.85237 0.76250 4.58255 0.004347 -0.001491 0.008783
11.01237 7.96307 4.57517 -0.000519 0.007313 0.019126
4.08270 0.76084 4.57876 0.014894 0.030378 0.024093
13.78462 7.97028 4.56716 0.003923 0.003187 0.012067
9.63153 5.55743 4.56929 0.013739 0.028692 -0.039373
8.24967 3.15270 4.56569 0.002830 0.015641 -0.045965
6.86329 5.56874 4.54575 0.008038 0.018510 -0.027389
11.02119 3.15261 4.56940 0.024682 -0.012317 -0.012923
8.23904 7.97824 4.55808 0.001747 0.025206 -0.020567
1.31539 0.76589 4.57964 0.001782 0.021278 0.010072
5.46814 7.97814 4.55845 0.009298 0.002669 -0.012202
9.62939 0.76392 4.58002 -0.002257 0.004128 0.007338
6.84845 3.95829 6.81207 0.019864 -0.001995 0.043260
5.46018 1.54053 6.88709 0.017069 0.041360 -0.009535
4.05468 3.97304 6.87735 0.031353 0.037077 0.038458
8.24383 1.54761 6.88302 -0.000176 0.026159 -0.045466
5.47510 6.39493 6.80170 0.002411 0.008065 -0.013142
15.16737 8.76504 6.88365 -0.000388 0.016001 -0.026746
13.76449 6.37600 6.84384 0.040094 0.000441 0.003273
12.39450 8.75998 6.88206 0.021132 0.021294 -0.007619
2.69437 1.55336 6.88788 0.004667 0.022499 0.002105
12.39180 3.95871 6.88387 0.016343 0.010997 -0.028183
11.01488 1.55447 6.88535 -0.001556 0.016420 -0.011372
9.65812 3.95330 6.84893 0.016860 0.036458 -0.092436
9.63051 8.76659 6.88204 -0.001796 0.014243 -0.025341
8.27317 6.40086 6.82730 -0.010240 -0.019242 0.000470
6.85900 8.77090 6.88037 0.010521 0.009009 -0.041765
11.01593 6.36080 6.88390 0.000358 0.025178 -0.037484
8.14959 3.78221 9.24805 0.062825 -0.128138 -0.212618
8.02002 5.30948 8.96348 -0.755357 -0.790810 -0.094340
5.54687 4.71861 9.41211 -0.040693 0.028539 -0.045183
4.63016 5.96475 9.36254 -0.138342 -0.346911 -0.081249
7.46092 4.46060 9.08072 0.334296 0.678395 -0.067995
4.60323 4.97937 9.33428 0.008070 0.147452 0.262959
8.79258 3.92791 11.24832 -0.293839 0.464374 0.433950
6.59790 5.15353 11.69606 -0.152032 1.256823 0.027972
7.40943 3.98072 11.71420 0.614165 -1.764278 0.525143
-----------------------------------------------------------------------------------
total drift: 0.000357 -0.000432 0.003363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8150907907 eV
energy without entropy= -454.8156176104 energy(sigma->0) = -454.81526640
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.214 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.214 7.201 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 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.275 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.838
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.188 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.192 7.833
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.199 7.836
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.367 0.274 7.198 7.839
42 0.367 0.275 7.199 7.841
43 0.368 0.276 7.200 7.843
44 0.366 0.274 7.199 7.840
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.197 7.839
48 0.365 0.273 7.199 7.838
49 0.361 0.229 7.201 7.790
50 0.374 0.212 7.210 7.795
51 0.359 0.212 7.206 7.777
52 0.375 0.213 7.209 7.797
53 0.375 0.218 7.219 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.207 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.793
60 0.377 0.217 7.217 7.811
61 0.377 0.218 7.199 7.794
62 0.382 0.221 7.219 7.822
63 0.376 0.216 7.202 7.794
64 0.376 0.217 7.202 7.795
65 1.161 0.641 0.358 2.161
66 1.105 0.586 0.318 2.009
67 1.169 0.655 0.350 2.174
68 1.165 0.617 0.343 2.125
69 0.148 0.638 0.000 0.787
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.778
72 0.155 0.625 0.000 0.780
73 0.522 0.697 0.117 1.335
--------------------------------------------------
tot 29.43 21.36 462.35 513.14
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): 6342.534
User time (sec): 5294.805
System time (sec): 1047.729
Elapsed time (sec): 6345.477
Maximum memory used (kb): 213512.
Average memory used (kb): N/A
Minor page faults: 355807
Major page faults: 7
Voluntary context switches: 3297