iterations/neb1_max2_image05_iter20_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 2024.09.28 19:14:53
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
35 2.78 49 2.78 42 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78
62 2.79 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.74 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.26 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.97 66 1.99 73 2.04
66 0.461 0.551 0.304- 69 1.02 65 1.99 62 2.26 49 2.74 60 2.78
67 0.244 0.508 0.331- 70 0.98 68 1.55
68 0.103 0.646 0.330- 70 0.97 67 1.55
69 0.419 0.563 0.336- 66 1.02
70 0.152 0.555 0.316- 68 0.97 67 0.98
71 0.605 0.341 0.363- 65 0.97
72 0.337 0.466 0.392-
73 0.460 0.479 0.386- 65 2.04
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660731540 0.663014170 0.000711590
0.410965150 0.913064060 0.000577690
0.410915970 0.663109370 0.000763320
0.160745510 0.913077410 0.001005730
0.910679120 0.412901960 0.000734780
0.911053180 0.162709590 0.001080050
0.660971480 0.412917190 0.000843390
0.160912320 0.162966230 0.000672120
0.910803290 0.913029440 0.001167130
0.910505230 0.663199160 0.000612450
0.660685910 0.913002800 0.000819950
0.160775850 0.663086350 0.000643130
0.660952950 0.162748370 0.000948890
0.411094870 0.412825970 0.000764790
0.411003840 0.162796580 0.000868310
0.160884250 0.412854910 0.000552650
0.744317100 0.745789880 0.079786890
0.744611220 0.495429050 0.079833490
0.494359590 0.746122320 0.079710610
0.994339940 0.495712260 0.079397080
0.494503870 0.995698150 0.079992420
0.244622920 0.245759190 0.079729420
0.244557400 0.996146850 0.079705890
0.994923680 0.245311630 0.079902860
0.494521530 0.495743880 0.079688440
0.244254110 0.745759820 0.079778110
0.244462120 0.495562180 0.079453200
0.994578770 0.745527490 0.079849970
0.744950920 0.245185470 0.079959510
0.744373550 0.995647250 0.080123190
0.494571070 0.245580100 0.079927730
0.994944560 0.994891060 0.080472630
0.328409890 0.328061840 0.157334330
0.077829840 0.578078340 0.156772060
0.077653620 0.328063210 0.157266020
0.827837390 0.577943940 0.157244060
0.578130570 0.078609400 0.157875290
0.577947240 0.828514590 0.157691580
0.327780190 0.078814020 0.157682530
0.827684550 0.829054340 0.157584270
0.578522820 0.578180370 0.157273400
0.579203980 0.328018460 0.157400730
0.328003930 0.578393330 0.157012900
0.828543470 0.327528470 0.157714620
0.327354020 0.829793540 0.157187040
0.077891330 0.078279450 0.157895100
0.078558170 0.827442030 0.158306290
0.828431420 0.078071560 0.158069380
0.413013890 0.409598860 0.235708790
0.411689860 0.160496880 0.236941160
0.160494490 0.409305880 0.235202330
0.661807570 0.160863320 0.237183760
0.161622330 0.660128980 0.236324200
0.910881980 0.911419930 0.237304540
0.909341740 0.661863890 0.235467050
0.661059940 0.911550160 0.237038670
0.161176930 0.160547350 0.236934590
0.910709660 0.411024250 0.236709650
0.911324620 0.161011000 0.237295060
0.662036110 0.410994890 0.236975430
0.411315490 0.911634480 0.236836900
0.412142670 0.662274500 0.235524600
0.161589580 0.911660670 0.237078340
0.661314140 0.661533890 0.236771260
0.577403030 0.361847880 0.331275230
0.460982300 0.550969510 0.304130550
0.243728800 0.508012660 0.330963930
0.103430080 0.646467350 0.330373260
0.418501660 0.562765540 0.336036040
0.151794290 0.554915660 0.316217840
0.604727750 0.341249370 0.363262460
0.337221240 0.465521720 0.392251160
0.460498750 0.478643800 0.385587580
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66073154 0.66301417 0.00071159
0.41096515 0.91306406 0.00057769
0.41091597 0.66310937 0.00076332
0.16074551 0.91307741 0.00100573
0.91067912 0.41290196 0.00073478
0.91105318 0.16270959 0.00108005
0.66097148 0.41291719 0.00084339
0.16091232 0.16296623 0.00067212
0.91080329 0.91302944 0.00116713
0.91050523 0.66319916 0.00061245
0.66068591 0.91300280 0.00081995
0.16077585 0.66308635 0.00064313
0.66095295 0.16274837 0.00094889
0.41109487 0.41282597 0.00076479
0.41100384 0.16279658 0.00086831
0.16088425 0.41285491 0.00055265
0.74431710 0.74578988 0.07978689
0.74461122 0.49542905 0.07983349
0.49435959 0.74612232 0.07971061
0.99433994 0.49571226 0.07939708
0.49450387 0.99569815 0.07999242
0.24462292 0.24575919 0.07972942
0.24455740 0.99614685 0.07970589
0.99492368 0.24531163 0.07990286
0.49452153 0.49574388 0.07968844
0.24425411 0.74575982 0.07977811
0.24446212 0.49556218 0.07945320
0.99457877 0.74552749 0.07984997
0.74495092 0.24518547 0.07995951
0.74437355 0.99564725 0.08012319
0.49457107 0.24558010 0.07992773
0.99494456 0.99489106 0.08047263
0.32840989 0.32806184 0.15733433
0.07782984 0.57807834 0.15677206
0.07765362 0.32806321 0.15726602
0.82783739 0.57794394 0.15724406
0.57813057 0.07860940 0.15787529
0.57794724 0.82851459 0.15769158
0.32778019 0.07881402 0.15768253
0.82768455 0.82905434 0.15758427
0.57852282 0.57818037 0.15727340
0.57920398 0.32801846 0.15740073
0.32800393 0.57839333 0.15701290
0.82854347 0.32752847 0.15771462
0.32735402 0.82979354 0.15718704
0.07789133 0.07827945 0.15789510
0.07855817 0.82744203 0.15830629
0.82843142 0.07807156 0.15806938
0.41301389 0.40959886 0.23570879
0.41168986 0.16049688 0.23694116
0.16049449 0.40930588 0.23520233
0.66180757 0.16086332 0.23718376
0.16162233 0.66012898 0.23632420
0.91088198 0.91141993 0.23730454
0.90934174 0.66186389 0.23546705
0.66105994 0.91155016 0.23703867
0.16117693 0.16054735 0.23693459
0.91070966 0.41102425 0.23670965
0.91132462 0.16101100 0.23729506
0.66203611 0.41099489 0.23697543
0.41131549 0.91163448 0.23683690
0.41214267 0.66227450 0.23552460
0.16158958 0.91166067 0.23707834
0.66131414 0.66153389 0.23677126
0.57740303 0.36184788 0.33127523
0.46098230 0.55096951 0.30413055
0.24372880 0.50801266 0.33096393
0.10343008 0.64646735 0.33037326
0.41850166 0.56276554 0.33603604
0.15179429 0.55491566 0.31621784
0.60472775 0.34124937 0.36326246
0.33722124 0.46552172 0.39225116
0.46049875 0.47864380 0.38558758
position of ions in cartesian coordinates (Angst):
11.00084898 6.36595459 0.02067341
9.61785310 8.76681767 0.01678329
8.23169676 6.36686865 0.02217629
6.84376727 8.76694585 0.02921888
12.38550822 3.96449314 0.02134713
11.00272674 1.56226203 0.03137806
9.61710931 3.96463937 0.02450251
2.68741360 1.56472616 0.01952671
15.15931607 8.76648527 0.03390794
13.77109009 6.36773078 0.01779315
12.38614230 8.76622948 0.02382153
5.45829095 6.36664763 0.01868448
8.23010577 1.56263437 0.02756754
6.84624694 3.96376352 0.02221899
5.45921253 1.56309726 0.02522650
4.07234754 3.96404138 0.01605582
12.38641655 7.16072857 2.31800163
11.00181493 4.75687998 2.31935547
9.61700579 7.16392050 2.31578551
13.77210194 4.75959923 2.30667671
11.00211630 9.56023188 2.32397277
4.07446310 2.35966577 2.31633199
8.23347242 9.56454009 2.31564838
12.39049069 2.35536851 2.32137084
8.23084109 4.75990283 2.31514142
6.84210214 7.16043995 2.31774655
5.45745047 4.75815824 2.30830713
15.15958782 7.15820922 2.31983426
9.61836863 2.35415718 2.32301666
13.77211400 9.55974316 2.32777196
6.84462017 2.35794623 2.32209337
16.54597753 9.55248258 2.33792403
5.45964130 3.14989765 4.57094183
4.06743936 5.55044014 4.55460653
2.67953950 3.14991080 4.56895726
12.38195214 5.54914969 4.56831927
6.84544233 0.75477100 4.58665803
11.00047096 7.95501287 4.58132081
4.07096730 0.75673567 4.58105788
13.77227532 7.96019530 4.57820319
9.61913737 5.55141978 4.56917167
8.23992953 3.14948113 4.57287091
6.84284032 5.55346452 4.56160352
11.00161499 3.14477648 4.58199018
8.22925908 7.96729275 4.56666270
1.29751143 0.75160298 4.58723355
5.45784918 7.94471465 4.59917962
9.61752104 0.74960691 4.59229681
6.84963360 3.93277830 6.84790896
5.45407009 1.54101661 6.88371229
4.04835245 3.92996524 6.83319508
8.22913118 1.54453500 6.89076040
5.45128176 6.33825233 6.86578811
15.15126626 8.75103150 6.89426935
13.75078859 6.35491013 6.84088583
12.38223650 8.75228190 6.88654519
2.67693836 1.54150120 6.88352141
12.37543783 3.94646424 6.87698636
10.99632012 1.54595295 6.89399393
9.61825658 3.94618233 6.88470791
9.61381248 8.75309151 6.88068328
8.24066900 6.35885262 6.84255780
6.84527176 8.75334297 6.88769770
10.99910235 6.35174163 6.87877628
8.40749424 3.47429554 9.62434459
8.16513550 5.29015372 8.83572615
5.51833882 4.87770197 9.61530057
4.73037762 6.20707970 9.59814018
7.75954764 5.40341373 9.76265760
4.75907460 5.32804283 9.18689108
8.59625386 3.27651820 10.55365078
6.31933369 4.46972367 11.39584245
7.75884055 4.59571580 11.20224938
--------------------------------------------------------------------------------------------------------
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 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226240E+04 (-0.2538978E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.177646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850239
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404394.44574859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92640075
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00086993
eigenvalues EBANDS = 2472.12054516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.24044552 eV
energy without entropy = 4226.24131545 energy(sigma->0) = 4226.24073550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4331110E+04 (-0.3932369E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.177646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850239
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404394.44574859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92640075
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00119391
eigenvalues EBANDS = -1858.98914672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.86957035 eV
energy without entropy = -104.86837643 energy(sigma->0) = -104.86917238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3214119E+03 (-0.3011959E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.177646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850239
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404394.44574859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92640075
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00600584
eigenvalues EBANDS = -2180.40826771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.28149158 eV
energy without entropy = -426.28749742 energy(sigma->0) = -426.28349353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8506596E+01 (-0.8400022E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.177646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850239
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404394.44574859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92640075
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00932764
eigenvalues EBANDS = -2188.91818547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78808754 eV
energy without entropy = -434.79741518 energy(sigma->0) = -434.79119675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2850171E+00 (-0.2842748E+00)
number of electron 674.0000010 magnetization 69.7805930
augmentation part 188.7028067 magnetization 54.6724402
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.177646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99151E+01 rms(broyden)= 0.99147E+01
rms(prec ) = 0.99836E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850239
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404394.44574859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92640075
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00938721
eigenvalues EBANDS = -2189.20326215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07310464 eV
energy without entropy = -435.08249186 energy(sigma->0) = -435.07623372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.5748409E+02 (-0.1153337E+02)
number of electron 674.0000011 magnetization 66.5606545
augmentation part 198.5530414 magnetization 47.9932719
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.167951 electrons x Angstroem
Tr[quadrupol] -14330.779689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction 1.431000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68019E+01 rms(broyden)= 0.68018E+01
rms(prec ) = 0.70243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08250168
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403660.38927073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.55024204
PAW double counting = 52036.48404674 -50327.65447054
entropy T*S EENTRO = 0.00153065
eigenvalues EBANDS = -2785.79328975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.58901788 eV
energy without entropy = -377.59054853 energy(sigma->0) = -377.58952810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) :-0.1552490E+03 (-0.1899218E+02)
number of electron 674.0000010 magnetization 63.8343996
augmentation part 193.1941769 magnetization 51.5511659
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.507710 electrons x Angstroem
Tr[quadrupol] -14351.113249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183977 eV
added-field ion interaction -43.812845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96294E+01 rms(broyden)= 0.96292E+01
rms(prec ) = 0.11298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
1.3770 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.65550575
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404431.90600345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64928334
PAW double counting = 57003.09387941 -55338.98685500
entropy T*S EENTRO = -0.01490700
eigenvalues EBANDS = -2065.45860540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.83801031 eV
energy without entropy = -532.82310332 energy(sigma->0) = -532.83304132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.6673535E+02 (-0.8835243E+01)
number of electron 674.0000011 magnetization 62.3809966
augmentation part 199.0074745 magnetization 49.4029262
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.581918 electrons x Angstroem
Tr[quadrupol] -14346.056159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.195026 eV
added-field ion interaction 75.923362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72645E+01 rms(broyden)= 0.72640E+01
rms(prec ) = 0.91716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
1.6369 0.4711 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.38066275
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403942.54618289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51052196
PAW double counting = 59961.72288673 -58330.92494463
entropy T*S EENTRO = -0.00210171
eigenvalues EBANDS = -2578.37319926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.10266502 eV
energy without entropy = -466.10056332 energy(sigma->0) = -466.10196446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.3217069E+02 (-0.4315987E+01)
number of electron 674.0000010 magnetization 60.2349978
augmentation part 200.8456590 magnetization 50.0098796
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.855684 electrons x Angstroem
Tr[quadrupol] -14333.920490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100743 eV
added-field ion interaction -49.031179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62023E+01 rms(broyden)= 0.62019E+01
rms(prec ) = 0.86332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
1.9974 0.7237 0.3045 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.52040490
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403720.24772774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.92110602
PAW double counting = 60934.69984691 -59314.44923305
entropy T*S EENTRO = 0.00536997
eigenvalues EBANDS = -2634.51143365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.93197459 eV
energy without entropy = -433.93734456 energy(sigma->0) = -433.93376458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.3413858E+02 (-0.4489636E+01)
number of electron 674.0000011 magnetization 58.0065729
augmentation part 201.0712803 magnetization 40.4094040
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.210267 electrons x Angstroem
Tr[quadrupol] -14347.119942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042852 eV
added-field ion interaction 39.199878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46063E+01 rms(broyden)= 0.46060E+01
rms(prec ) = 0.55687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.2323 0.8003 0.3510 0.2628 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.80935295
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403959.50125767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87772047
PAW double counting = 61769.99217726 -60156.16664406
entropy T*S EENTRO = 0.00520500
eigenvalues EBANDS = -2442.93964072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.79339473 eV
energy without entropy = -399.79859974 energy(sigma->0) = -399.79512973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9602
total energy-change (2. order) : 0.2150608E+02 (-0.7943595E+00)
number of electron 674.0000011 magnetization 56.9870541
augmentation part 200.8914314 magnetization 41.8437998
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.234104 electrons x Angstroem
Tr[quadrupol] -14346.449486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001603 eV
added-field ion interaction 3.391610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29076E+01 rms(broyden)= 0.29075E+01
rms(prec ) = 0.33239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.9341 0.8208 0.8208 0.2830 0.2830 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04233400
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404024.59112283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84657344
PAW double counting = 62365.70024707 -60755.21489885
entropy T*S EENTRO = 0.01309853
eigenvalues EBANDS = -2318.21323957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.28731619 eV
energy without entropy = -378.30041472 energy(sigma->0) = -378.29168236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.3205639E+01 (-0.5449998E+00)
number of electron 674.0000011 magnetization 55.9259313
augmentation part 201.0500131 magnetization 40.3027344
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.243781 electrons x Angstroem
Tr[quadrupol] -14344.213376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001739 eV
added-field ion interaction 6.441228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22329E+01
rms(prec ) = 0.26927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.8703 0.8911 0.8911 0.4109 0.2666 0.2666 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09181615
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403973.50476232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21463920
PAW double counting = 61740.62626892 -60121.19018131
entropy T*S EENTRO = -0.00587341
eigenvalues EBANDS = -2379.44327643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08167716 eV
energy without entropy = -375.07580375 energy(sigma->0) = -375.07971935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.1524745E+00 (-0.2563861E+00)
number of electron 674.0000011 magnetization 54.5901415
augmentation part 200.8607640 magnetization 38.5954260
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.051102 electrons x Angstroem
Tr[quadrupol] -14343.242434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.045281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14218E+01 rms(broyden)= 0.14217E+01
rms(prec ) = 0.15184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
1.9693 0.9168 0.9168 0.6311 0.2752 0.2752 0.1122 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69753161
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403963.45526589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93806333
PAW double counting = 61702.38098579 -60081.41051796
entropy T*S EENTRO = -0.00077526
eigenvalues EBANDS = -2383.20891628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.92920263 eV
energy without entropy = -374.92842737 energy(sigma->0) = -374.92894421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.2484793E+01 (-0.1188845E+00)
number of electron 674.0000011 magnetization 53.1088070
augmentation part 200.8666969 magnetization 36.8917420
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.194497 electrons x Angstroem
Tr[quadrupol] -14342.987813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction -2.237485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12231E+01 rms(broyden)= 0.12230E+01
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.0033 0.9473 0.9473 0.6044 0.1122 0.3020 0.3020 0.2384 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41373492
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403968.20460839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54730951
PAW double counting = 61872.55953897 -60252.88875448
entropy T*S EENTRO = -0.01392205
eigenvalues EBANDS = -2373.95698568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.41399516 eV
energy without entropy = -377.40007311 energy(sigma->0) = -377.40935447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.4826069E+01 (-0.1144450E+00)
number of electron 674.0000011 magnetization 50.6587176
augmentation part 200.7875658 magnetization 34.3763938
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.218130 electrons x Angstroem
Tr[quadrupol] -14343.232382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction -3.160179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11593E+01
rms(prec ) = 0.13404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
2.0330 1.0888 1.0888 0.6000 0.6000 0.5282 0.2746 0.2746 0.1122 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49075623
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403982.61101101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51928222
PAW double counting = 61919.59164126 -60299.85684980
entropy T*S EENTRO = 0.00158215
eigenvalues EBANDS = -2360.50515770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24006463 eV
energy without entropy = -382.24164677 energy(sigma->0) = -382.24059201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11556
total energy-change (2. order) :-0.5814852E+01 (-0.2615495E+00)
number of electron 674.0000011 magnetization 47.6169881
augmentation part 200.4974758 magnetization 32.2450889
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.040474 electrons x Angstroem
Tr[quadrupol] -14344.034563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -0.586369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10638E+01 rms(broyden)= 0.10638E+01
rms(prec ) = 0.11206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.1398 1.3874 1.3874 0.9872 0.5575 0.5575 0.1122 0.2777 0.2777 0.2317
0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06590975
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404012.91543232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.04979362
PAW double counting = 61894.75101726 -60273.93470785
entropy T*S EENTRO = 0.00167055
eigenvalues EBANDS = -2336.20285996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.05491692 eV
energy without entropy = -388.05658747 energy(sigma->0) = -388.05547377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.5172471E+01 (-0.1566758E+00)
number of electron 674.0000011 magnetization 46.0393723
augmentation part 200.2951068 magnetization 31.2557110
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.097470 electrons x Angstroem
Tr[quadrupol] -14344.680116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 1.993735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89819E+00 rms(broyden)= 0.89817E+00
rms(prec ) = 0.96539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.1829 1.4305 1.4305 1.0192 0.5159 0.5159 0.5209 0.1122 0.2755 0.2755
0.2017 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64578389
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404038.09602365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.78829984
PAW double counting = 61872.18509193 -60250.49218948
entropy T*S EENTRO = -0.00369838
eigenvalues EBANDS = -2316.38434452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.22738834 eV
energy without entropy = -393.22368996 energy(sigma->0) = -393.22615554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) :-0.1265772E+01 (-0.3979195E-01)
number of electron 674.0000011 magnetization 43.4300667
augmentation part 200.2425037 magnetization 28.9605070
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.060649 electrons x Angstroem
Tr[quadrupol] -14344.513976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 0.878667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77638E+00 rms(broyden)= 0.77637E+00
rms(prec ) = 0.81067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.0752 1.7862 1.1111 1.1111 0.6987 0.6987 0.5914 0.1122 0.2757 0.2757
0.2955 0.2248 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53088624
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404038.88547469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.21023474
PAW double counting = 61828.40129818 -60206.06425276
entropy T*S EENTRO = -0.00208098
eigenvalues EBANDS = -2315.81346290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49316015 eV
energy without entropy = -394.49107917 energy(sigma->0) = -394.49246649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.2963952E+01 (-0.7655912E-01)
number of electron 674.0000011 magnetization 41.6376129
augmentation part 200.2129388 magnetization 27.9467347
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.013685 electrons x Angstroem
Tr[quadrupol] -14344.254494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.157428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67222E+00 rms(broyden)= 0.67221E+00
rms(prec ) = 0.72279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
2.1690 2.1690 0.9724 0.9724 0.8140 0.8140 0.5210 0.4239 0.1122 0.2778
0.2778 0.2522 0.2021 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80974969
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404035.16093759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.43774101
PAW double counting = 61717.68234988 -60093.90553594
entropy T*S EENTRO = -0.00340135
eigenvalues EBANDS = -2321.44676995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.45711223 eV
energy without entropy = -397.45371087 energy(sigma->0) = -397.45597844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.2049470E+01 (-0.3748831E-01)
number of electron 674.0000011 magnetization 41.1706946
augmentation part 200.1945132 magnetization 28.1566027
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003345 electrons x Angstroem
Tr[quadrupol] -14344.299695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.118333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61360E+00 rms(broyden)= 0.61359E+00
rms(prec ) = 0.65704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
2.1734 2.1734 0.9764 0.9764 0.8361 0.8361 0.4519 0.4519 0.2808 0.2808
0.1122 0.2441 0.2441 0.2064 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53399366
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404034.34760479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.97657125
PAW double counting = 61656.52812155 -60031.95794695
entropy T*S EENTRO = -0.01341938
eigenvalues EBANDS = -2323.35598914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.50658176 eV
energy without entropy = -399.49316239 energy(sigma->0) = -399.50210864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.4416961E+00 (-0.5119653E-02)
number of electron 674.0000011 magnetization 38.8006982
augmentation part 200.1872243 magnetization 26.0039203
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.008256 electrons x Angstroem
Tr[quadrupol] -14344.370932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.390564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59669E+00 rms(broyden)= 0.59669E+00
rms(prec ) = 0.63354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.2512 2.2512 1.0820 1.0820 0.9800 0.9800 0.5523 0.5523 0.5778 0.1122
0.2764 0.2764 0.3263 0.2432 0.2016 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26176141
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404034.62917995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61460885
PAW double counting = 61653.08183507 -60028.47217744
entropy T*S EENTRO = -0.01665145
eigenvalues EBANDS = -2322.91816638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94827785 eV
energy without entropy = -399.93162640 energy(sigma->0) = -399.94272737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12203
total energy-change (2. order) :-0.1785502E+01 (-0.4000811E-01)
number of electron 674.0000011 magnetization 34.2334337
augmentation part 200.1754455 magnetization 22.5032721
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.004429 electrons x Angstroem
Tr[quadrupol] -14344.712679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.235962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56503E+00 rms(broyden)= 0.56503E+00
rms(prec ) = 0.58577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
3.1569 2.0689 1.4038 1.4038 0.9388 0.9388 0.6633 0.5963 0.5963 0.3829
0.1122 0.2769 0.2769 0.2729 0.2383 0.2009 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88828858
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404037.87391358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.20473534
PAW double counting = 61657.75028172 -60033.30750730
entropy T*S EENTRO = -0.02275957
eigenvalues EBANDS = -2320.50259731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73378008 eV
energy without entropy = -401.71102051 energy(sigma->0) = -401.72619356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13926
total energy-change (2. order) :-0.3190367E+01 (-0.1203324E+00)
number of electron 674.0000011 magnetization 28.6995302
augmentation part 200.1334840 magnetization 18.6811159
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.013608 electrons x Angstroem
Tr[quadrupol] -14345.095286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.684357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50614E+00 rms(broyden)= 0.50612E+00
rms(prec ) = 0.52775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
4.5576 2.0837 1.4998 1.4998 0.9037 0.9037 0.7288 0.6434 0.6434 0.4924
0.1122 0.2765 0.2765 0.3291 0.2631 0.2347 0.2017 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33667875
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404038.97231464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.67815894
PAW double counting = 61634.57043664 -60010.21453215
entropy T*S EENTRO = -0.01265286
eigenvalues EBANDS = -2320.43961423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.92414752 eV
energy without entropy = -404.91149466 energy(sigma->0) = -404.91992990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14410
total energy-change (2. order) :-0.3792035E+01 (-0.1495694E+00)
number of electron 674.0000011 magnetization 24.1465895
augmentation part 200.0355673 magnetization 16.1900570
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.003825 electrons x Angstroem
Tr[quadrupol] -14345.233697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.158125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58199E+00 rms(broyden)= 0.58198E+00
rms(prec ) = 0.63093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
6.3866 2.0693 1.5784 1.5784 0.9364 0.9364 0.6606 0.6606 0.6908 0.4693
0.4693 0.1122 0.2769 0.2769 0.3051 0.2449 0.2176 0.2011 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49420145
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404030.18870663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61679762
PAW double counting = 61564.43988586 -59939.93751042
entropy T*S EENTRO = -0.02182951
eigenvalues EBANDS = -2329.24871314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71618273 eV
energy without entropy = -408.69435322 energy(sigma->0) = -408.70890622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13689
total energy-change (2. order) :-0.2128627E+01 (-0.7882946E-01)
number of electron 674.0000011 magnetization 21.7171959
augmentation part 200.0139024 magnetization 15.7310329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.023899 electrons x Angstroem
Tr[quadrupol] -14345.264011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.845373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57600E+00 rms(broyden)= 0.57599E+00
rms(prec ) = 0.62044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
7.1250 2.0505 1.6133 1.6133 0.9846 0.9846 0.6691 0.6691 0.6372 0.4813
0.4813 0.1122 0.2772 0.2772 0.3185 0.2511 0.2250 0.2010 0.2062 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.80693722
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404016.97801098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69192549
PAW double counting = 61514.83043045 -59890.51054376
entropy T*S EENTRO = -0.02932686
eigenvalues EBANDS = -2341.78591315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84480955 eV
energy without entropy = -410.81548270 energy(sigma->0) = -410.83503393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.1019436E+01 (-0.1779979E-01)
number of electron 674.0000011 magnetization 22.4167765
augmentation part 200.0118968 magnetization 17.6932579
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.034780 electrons x Angstroem
Tr[quadrupol] -14345.230648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.230293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57616E+00 rms(broyden)= 0.57616E+00
rms(prec ) = 0.61262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
6.9961 2.0723 1.5669 1.5669 0.9332 0.9332 0.4164 0.6487 0.6487 0.6759
0.5611 0.5611 0.1122 0.2769 0.2769 0.3210 0.2563 0.2334 0.2014 0.2098
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42199884
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404007.83211407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64033003
PAW double counting = 61499.49155192 -59875.47981557
entropy T*S EENTRO = -0.02610700
eigenvalues EBANDS = -2350.20978206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86424587 eV
energy without entropy = -411.83813887 energy(sigma->0) = -411.85554354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.1367746E+00 (-0.1745543E-02)
number of electron 674.0000011 magnetization 24.8855405
augmentation part 200.0170510 magnetization 19.7188383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030550 electrons x Angstroem
Tr[quadrupol] -14345.249096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.080631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55523E+00 rms(broyden)= 0.55523E+00
rms(prec ) = 0.58958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
6.8950 2.0780 1.5061 1.5196 1.5196 0.9090 0.9090 0.7284 0.6296 0.6296
0.6318 0.6318 0.1122 0.3629 0.2766 0.2766 0.3148 0.2543 0.2364 0.2015
0.2103 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57166858
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404010.92134626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52217305
PAW double counting = 61501.45859902 -59877.32323225
entropy T*S EENTRO = -0.02891346
eigenvalues EBANDS = -2347.40966120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.00102049 eV
energy without entropy = -411.97210702 energy(sigma->0) = -411.99138267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) : 0.3804935E+00 (-0.7877246E-02)
number of electron 674.0000011 magnetization 26.9037082
augmentation part 200.0194332 magnetization 20.2239139
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015612 electrons x Angstroem
Tr[quadrupol] -14345.368421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.505672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50691E+00 rms(broyden)= 0.50690E+00
rms(prec ) = 0.53279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
6.7628 2.7046 2.0654 1.4978 1.4978 0.9359 0.9359 0.6594 0.6594 0.6756
0.6756 0.6760 0.4361 0.1122 0.2767 0.2767 0.3305 0.2823 0.2539 0.2338
0.2099 0.2015 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14664808
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404019.55484532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01898926
PAW double counting = 61516.59581752 -59892.35209433
entropy T*S EENTRO = -0.02611158
eigenvalues EBANDS = -2339.57862261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62052695 eV
energy without entropy = -411.59441537 energy(sigma->0) = -411.61182309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) : 0.4669232E-01 (-0.3968138E-02)
number of electron 674.0000011 magnetization 32.1034523
augmentation part 200.0239333 magnetization 24.3567597
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.013000 electrons x Angstroem
Tr[quadrupol] -14345.426494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.421076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49236E+00 rms(broyden)= 0.49236E+00
rms(prec ) = 0.51675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
6.5381 4.9895 2.0306 1.4666 1.4666 1.0493 1.0493 0.7506 0.7506 0.6658
0.6658 0.5839 0.5485 0.1122 0.3643 0.2767 0.2767 0.3080 0.2545 0.2354
0.2103 0.2015 0.1809 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23124667
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404023.27951440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18692529
PAW double counting = 61536.29290295 -59912.24284988
entropy T*S EENTRO = -0.01806222
eigenvalues EBANDS = -2335.87417507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57383463 eV
energy without entropy = -411.55577241 energy(sigma->0) = -411.56781389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) : 0.2690717E+00 (-0.1446502E-01)
number of electron 674.0000011 magnetization 31.2120334
augmentation part 200.0237549 magnetization 21.6124882
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.010387 electrons x Angstroem
Tr[quadrupol] -14345.559269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.305440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58682E+00 rms(broyden)= 0.58681E+00
rms(prec ) = 0.60158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
6.6969 4.2155 2.0360 1.4624 1.4624 1.0429 1.0429 0.7556 0.7556 0.6742
0.6742 0.5779 0.5718 0.2047 0.3619 0.1122 0.2767 0.2767 0.3074 0.2543
0.2355 0.2102 0.2015 0.1807 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34688445
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404028.82391002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83377541
PAW double counting = 61593.83477482 -59970.55744767
entropy T*S EENTRO = -0.00895458
eigenvalues EBANDS = -2330.05957739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30476295 eV
energy without entropy = -411.29580838 energy(sigma->0) = -411.30177809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1691565E+00 (-0.6713666E-03)
number of electron 674.0000011 magnetization 20.5511113
augmentation part 200.0223040 magnetization 11.1869364
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008357 electrons x Angstroem
Tr[quadrupol] -14345.523860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.245741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56147E+00 rms(broyden)= 0.56147E+00
rms(prec ) = 0.57669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
8.3158 2.0205 2.0205 2.0346 1.4975 1.4975 1.1175 1.1175 0.8133 0.8133
0.6627 0.6627 0.5784 0.5784 0.1122 0.3865 0.2767 0.2767 0.3247 0.2940
0.2534 0.2355 0.2101 0.2015 0.1804 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40658383
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -404026.92155183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61316162
PAW double counting = 61583.92177950 -59960.54685557
entropy T*S EENTRO = -0.00840097
eigenvalues EBANDS = -2332.06832805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47391943 eV
energy without entropy = -411.46551846 energy(sigma->0) = -411.47111911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16117
total energy-change (2. order) :-0.1212096E+01 (-0.6635607E-01)
number of electron 674.0000011 magnetization 10.3342531
augmentation part 200.0353267 magnetization 5.3506386
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.011313 electrons x Angstroem
Tr[quadrupol] -14344.814864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.366428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53641E+00 rms(broyden)= 0.53637E+00
rms(prec ) = 0.54377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
13.5131 2.2876 2.2876 2.1142 1.5223 1.5223 1.2328 1.2328 0.7763 0.7763
0.6763 0.6763 0.6148 0.6148 0.5201 0.1122 0.3568 0.2767 0.2767 0.3118
0.2689 0.2556 0.2350 0.2101 0.2015 0.1802 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01875106
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403984.90104959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93420775
PAW double counting = 61480.90968046 -59857.58343727
entropy T*S EENTRO = -0.03047907
eigenvalues EBANDS = -2374.16338101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68601565 eV
energy without entropy = -412.65553658 energy(sigma->0) = -412.67585596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16095
total energy-change (2. order) :-0.1702574E+00 (-0.4118055E-01)
number of electron 674.0000011 magnetization 5.2698917
augmentation part 200.0814528 magnetization 3.8038811
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.046675 electrons x Angstroem
Tr[quadrupol] -14343.865020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 0.954739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45234E+00 rms(broyden)= 0.45231E+00
rms(prec ) = 0.46096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
15.8866 2.2608 2.2608 2.1448 1.5528 1.5528 1.2159 1.2159 0.7360 0.7360
0.6594 0.6594 0.6514 0.6514 0.5253 0.1122 0.3517 0.2767 0.2767 0.3147
0.2830 0.2639 0.2342 0.2342 0.2015 0.2104 0.1823 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60700228
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403940.03921776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46608486
PAW double counting = 61391.80733481 -59768.74958243
entropy T*S EENTRO = 0.01513001
eigenvalues EBANDS = -2419.09271688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85627307 eV
energy without entropy = -412.87140308 energy(sigma->0) = -412.86131641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14136
total energy-change (2. order) :-0.1028174E+01 (-0.1028114E-01)
number of electron 674.0000011 magnetization 5.3639831
augmentation part 200.1140651 magnetization 4.5262256
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.056412 electrons x Angstroem
Tr[quadrupol] -14343.446826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 1.322219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30703E+00 rms(broyden)= 0.30702E+00
rms(prec ) = 0.31620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
15.7738 2.2618 2.2618 2.1363 1.5570 1.5570 1.2136 1.2136 0.7309 0.7309
0.6481 0.6481 0.6536 0.6536 0.5202 0.1122 0.3483 0.2767 0.2767 0.3114
0.2644 0.2644 0.2336 0.2098 0.2015 0.1800 0.1852 0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97445317
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403919.41033764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33663572
PAW double counting = 61356.83037246 -59733.79053919
entropy T*S EENTRO = 0.00758444
eigenvalues EBANDS = -2439.96230783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88444683 eV
energy without entropy = -413.89203128 energy(sigma->0) = -413.88697498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.7728168E-01 (-0.3547410E-03)
number of electron 674.0000011 magnetization 6.4197940
augmentation part 200.1142659 magnetization 5.5865424
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.055534 electrons x Angstroem
Tr[quadrupol] -14343.410512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 1.301630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28186E+00 rms(broyden)= 0.28186E+00
rms(prec ) = 0.28894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
15.5979 2.3343 2.3343 2.0692 1.5567 1.5567 1.2391 1.2391 0.7004 0.7004
0.6152 0.6152 0.6468 0.6468 0.6563 0.6563 0.5139 0.1122 0.3561 0.2767
0.2767 0.3101 0.2715 0.2554 0.2350 0.2100 0.2015 0.1803 0.1828 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95386641
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403918.14037170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24779558
PAW double counting = 61365.80132171 -59742.81690688
entropy T*S EENTRO = 0.00718488
eigenvalues EBANDS = -2441.14431055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96172851 eV
energy without entropy = -413.96891339 energy(sigma->0) = -413.96412347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.2136340E+00 (-0.1050699E-02)
number of electron 674.0000011 magnetization 4.3114410
augmentation part 200.1197812 magnetization 3.3752155
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.056218 electrons x Angstroem
Tr[quadrupol] -14343.335236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 1.317659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27264E+00 rms(broyden)= 0.27264E+00
rms(prec ) = 0.28086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
18.9819 2.2997 2.2997 1.8560 1.8560 1.7449 1.3035 1.3035 0.9644 0.9644
0.6780 0.6780 0.6674 0.6674 0.6404 0.6404 0.5421 0.1122 0.3698 0.2767
0.2767 0.3292 0.3048 0.2596 0.2511 0.2354 0.2102 0.2015 0.1829 0.1803
0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96989318
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403915.38470826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98710878
PAW double counting = 61403.42120413 -59780.76637013
entropy T*S EENTRO = 0.01070213
eigenvalues EBANDS = -2443.54288441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17536255 eV
energy without entropy = -414.18606468 energy(sigma->0) = -414.17892993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14223
total energy-change (2. order) :-0.6104756E+00 (-0.4980190E-02)
number of electron 674.0000011 magnetization 1.8491777
augmentation part 200.1901371 magnetization 1.3128059
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.086573 electrons x Angstroem
Tr[quadrupol] -14342.583615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 1.512543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15543E+00 rms(broyden)= 0.15543E+00
rms(prec ) = 0.16174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
21.2056 2.0768 2.0768 2.1182 2.1182 1.6190 1.4086 1.4086 1.0172 1.0172
0.7341 0.7341 0.6545 0.6545 0.6278 0.6278 0.6264 0.4763 0.1122 0.3612
0.2767 0.2767 0.3114 0.2882 0.2529 0.2529 0.2352 0.2101 0.2015 0.1831
0.1803 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16465091
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403884.52119828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06519499
PAW double counting = 61461.50017856 -59839.91864961
entropy T*S EENTRO = 0.00303909
eigenvalues EBANDS = -2473.20874581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78583812 eV
energy without entropy = -414.78887721 energy(sigma->0) = -414.78685115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13434
total energy-change (2. order) :-0.5375572E+00 (-0.3142074E-02)
number of electron 674.0000011 magnetization 1.1996506
augmentation part 200.2241211 magnetization 1.1397175
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.101197 electrons x Angstroem
Tr[quadrupol] -14341.980302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 0.862238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10564E+00 rms(broyden)= 0.10564E+00
rms(prec ) = 0.11096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
21.5846 2.2306 2.2306 2.0390 2.0390 1.6173 1.4558 1.4558 1.0723 1.0723
0.7886 0.7886 0.6547 0.6547 0.6930 0.6150 0.6150 0.4698 0.1122 0.2767
0.2767 0.3495 0.3495 0.3177 0.2859 0.2556 0.2488 0.2355 0.2102 0.2015
0.1831 0.1803 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51426529
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403862.66373199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38931805
PAW double counting = 61461.69680066 -59840.38176023
entropy T*S EENTRO = -0.00123043
eigenvalues EBANDS = -2494.00674869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32339530 eV
energy without entropy = -415.32216488 energy(sigma->0) = -415.32298516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.5440507E+00 (-0.2051121E-02)
number of electron 674.0000011 magnetization 1.3384417
augmentation part 200.2283370 magnetization 1.3994762
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.136216 electrons x Angstroem
Tr[quadrupol] -14341.681363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction 5.631235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78579E-01 rms(broyden)= 0.78576E-01
rms(prec ) = 0.88828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
21.7706 2.4532 2.4532 1.9838 1.9838 1.5201 1.5201 1.4232 1.1593 1.1593
0.8598 0.8598 0.6630 0.6630 0.7248 0.6382 0.6382 0.5503 0.5503 0.1122
0.3703 0.2767 0.2767 0.3377 0.3068 0.2764 0.2526 0.2486 0.2353 0.2101
0.2015 0.1831 0.1803 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.28301955
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403846.78067632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79940431
PAW double counting = 61468.13658175 -59846.85368981
entropy T*S EENTRO = -0.00120610
eigenvalues EBANDS = -2514.58057139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86744597 eV
energy without entropy = -415.86623987 energy(sigma->0) = -415.86704394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.2873378E+00 (-0.2395621E-02)
number of electron 674.0000011 magnetization 1.1399045
augmentation part 200.2257524 magnetization 1.1555810
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.154090 electrons x Angstroem
Tr[quadrupol] -14341.277961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000695 eV
added-field ion interaction 8.668903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76454E-01 rms(broyden)= 0.76453E-01
rms(prec ) = 0.85847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
22.2471 2.5877 2.5877 1.9754 1.9754 1.4887 1.4887 1.3872 1.3872 0.9248
0.9248 0.9759 0.6924 0.6924 0.6693 0.6693 0.7049 0.5622 0.5622 0.1122
0.3850 0.3850 0.2767 0.2767 0.3184 0.3016 0.2728 0.2535 0.2354 0.2476
0.2101 0.2015 0.1831 0.1803 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.32053584
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403831.57129629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49552798
PAW double counting = 61481.63483601 -59860.34805484
entropy T*S EENTRO = -0.00146279
eigenvalues EBANDS = -2532.81456171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15478376 eV
energy without entropy = -416.15332098 energy(sigma->0) = -416.15429617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) : 0.4020433E-01 (-0.1658428E-02)
number of electron 674.0000011 magnetization 0.9597076
augmentation part 200.2286346 magnetization 0.9872429
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.156041 electrons x Angstroem
Tr[quadrupol] -14340.752573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000712 eV
added-field ion interaction 8.778617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72623E-01 rms(broyden)= 0.72622E-01
rms(prec ) = 0.75912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
22.5680 2.4619 2.4619 1.9784 1.9784 1.7770 1.7770 1.3440 1.3440 0.9774
0.9774 0.9255 0.7523 0.7523 0.6519 0.6519 0.6797 0.5809 0.5809 0.4966
0.1122 0.3797 0.2767 0.2767 0.3394 0.3071 0.2833 0.2630 0.2521 0.2353
0.2463 0.2101 0.2015 0.1831 0.1803 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.43023174
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403816.30927176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50872537
PAW double counting = 61486.05765855 -59864.73279445
entropy T*S EENTRO = -0.00146279
eigenvalues EBANDS = -2548.19735813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11457944 eV
energy without entropy = -416.11311665 energy(sigma->0) = -416.11409184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.6254317E-01 (-0.5103919E-03)
number of electron 674.0000011 magnetization 0.7831145
augmentation part 200.2291742 magnetization 0.8202441
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.155888 electrons x Angstroem
Tr[quadrupol] -14340.501289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction 8.770037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69344E-01 rms(broyden)= 0.69344E-01
rms(prec ) = 0.73239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
22.7551 2.5423 2.5423 2.4813 1.9897 1.9897 1.3630 1.3630 1.3967 1.0218
1.0218 0.8874 0.7974 0.7974 0.6534 0.6534 0.6731 0.6118 0.6118 0.5121
0.3944 0.1122 0.3573 0.2767 0.2767 0.3156 0.3019 0.2736 0.2528 0.2479
0.2354 0.2101 0.2015 0.1831 0.1803 0.1683 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42165365
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403808.72276294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44369252
PAW double counting = 61478.36991287 -59856.92607752
entropy T*S EENTRO = -0.00105158
eigenvalues EBANDS = -2555.89218165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17712260 eV
energy without entropy = -416.17607102 energy(sigma->0) = -416.17677208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.9722392E-01 (-0.6039067E-03)
number of electron 674.0000011 magnetization 0.7326601
augmentation part 200.2283262 magnetization 0.7697837
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.153299 electrons x Angstroem
Tr[quadrupol] -14340.233731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction 8.624403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59707E-01 rms(broyden)= 0.59707E-01
rms(prec ) = 0.64561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
22.8532 2.9592 2.5982 2.5982 2.0066 2.0066 1.4255 1.4255 1.4578 1.0917
1.0917 0.8377 0.8377 0.6622 0.6622 0.6551 0.6551 0.6769 0.6769 0.6031
0.4888 0.1122 0.3723 0.3445 0.2767 0.2767 0.3098 0.2894 0.2661 0.2353
0.2525 0.2475 0.2101 0.2015 0.1831 0.1803 0.1683 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.27604286
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403800.84208301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35244307
PAW double counting = 61467.37476865 -59845.76278941
entropy T*S EENTRO = -0.00067796
eigenvalues EBANDS = -2563.80174274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27434652 eV
energy without entropy = -416.27366855 energy(sigma->0) = -416.27412053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.8628292E-01 (-0.1128193E-02)
number of electron 674.0000011 magnetization 0.6448115
augmentation part 200.2251867 magnetization 0.6488706
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.145590 electrons x Angstroem
Tr[quadrupol] -14339.813233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction 8.190686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52946E-01 rms(broyden)= 0.52945E-01
rms(prec ) = 0.57452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
22.9037 4.4919 2.2288 2.2288 2.0023 2.0023 1.7618 1.4593 1.4593 1.1937
1.1937 0.8710 0.8710 0.7380 0.7380 0.6736 0.6736 0.6829 0.6288 0.6288
0.5048 0.1122 0.3920 0.3628 0.2767 0.2767 0.3227 0.3044 0.2779 0.2353
0.2541 0.2541 0.2476 0.2101 0.2015 0.1831 0.1803 0.1683 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.84239330
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403789.14653497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26422371
PAW double counting = 61463.43968514 -59841.68825908
entropy T*S EENTRO = -0.00012182
eigenvalues EBANDS = -2575.20170775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36062944 eV
energy without entropy = -416.36050762 energy(sigma->0) = -416.36058884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) :-0.9867781E-01 (-0.1093590E-02)
number of electron 674.0000011 magnetization 0.5726737
augmentation part 200.2230640 magnetization 0.5449657
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.130837 electrons x Angstroem
Tr[quadrupol] -14339.270488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 6.579948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41257E-01 rms(broyden)= 0.41256E-01
rms(prec ) = 0.47460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
23.0220 5.6357 2.3856 2.3856 1.9842 1.9842 1.9929 1.3743 1.3743 1.1239
1.1239 0.9674 0.9674 0.8002 0.8002 0.7660 0.6630 0.6630 0.6216 0.6216
0.4954 0.4954 0.1122 0.3726 0.3568 0.2767 0.2767 0.3094 0.3016 0.2780
0.2015 0.2101 0.2353 0.2541 0.2483 0.2483 0.1831 0.1803 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23177469
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403774.70910508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13837938
PAW double counting = 61466.90199031 -59845.09712818
entropy T*S EENTRO = -0.00044718
eigenvalues EBANDS = -2588.05446323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45930725 eV
energy without entropy = -416.45886008 energy(sigma->0) = -416.45915819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.1078810E+00 (-0.3864994E-03)
number of electron 674.0000011 magnetization 0.4285143
augmentation part 200.2221269 magnetization 0.3783274
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.122306 electrons x Angstroem
Tr[quadrupol] -14339.051838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 5.785991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32184E-01 rms(broyden)= 0.32184E-01
rms(prec ) = 0.36933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
23.1513 6.4666 2.5391 2.5391 1.9820 1.9820 2.0236 1.3751 1.3751 1.1082
1.1082 1.0002 1.0002 0.8089 0.8089 0.8080 0.6618 0.6618 0.6170 0.6170
0.5141 0.5141 0.1122 0.4190 0.3839 0.3501 0.2767 0.2767 0.3094 0.3019
0.2755 0.2015 0.2101 0.2353 0.2525 0.2500 0.2459 0.1831 0.1803 0.1683
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43788033
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403768.54420871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00517601
PAW double counting = 61467.45251862 -59845.65012732
entropy T*S EENTRO = -0.00050586
eigenvalues EBANDS = -2593.39761336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56718826 eV
energy without entropy = -416.56668240 energy(sigma->0) = -416.56701964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.6785410E-01 (-0.1541567E-03)
number of electron 674.0000011 magnetization 0.2062626
augmentation part 200.2228517 magnetization 0.1610475
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.114401 electrons x Angstroem
Tr[quadrupol] -14338.951735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 5.070715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24827E-01 rms(broyden)= 0.24826E-01
rms(prec ) = 0.28065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
23.2086 8.2155 2.5991 2.5991 1.9825 1.9825 1.9681 1.3891 1.3891 1.4475
1.4475 1.0180 1.0180 0.8210 0.8210 0.6654 0.6654 0.7183 0.7183 0.6630
0.6320 0.6320 0.4857 0.1122 0.3948 0.3623 0.2767 0.2767 0.3270 0.3048
0.2953 0.2728 0.2015 0.2101 0.2353 0.2536 0.2470 0.2470 0.1831 0.1803
0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.72265949
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403766.04721675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92120101
PAW double counting = 61467.98064678 -59846.19997188
entropy T*S EENTRO = -0.00074345
eigenvalues EBANDS = -2595.14130960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63504236 eV
energy without entropy = -416.63429891 energy(sigma->0) = -416.63479455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11251
total energy-change (2. order) :-0.1073181E+00 (-0.1739188E-03)
number of electron 674.0000011 magnetization 0.0541831
augmentation part 200.2222872 magnetization 0.0298920
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.100585 electrons x Angstroem
Tr[quadrupol] -14338.864626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 4.158219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19242E-01 rms(broyden)= 0.19242E-01
rms(prec ) = 0.23597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
23.3473 9.6836 2.6402 2.6402 1.9817 1.9817 1.9259 1.9259 1.3935 1.3935
1.3522 1.0330 1.0330 0.8294 0.8294 0.7622 0.7622 0.6640 0.6640 0.6287
0.6287 0.6287 0.4767 0.4767 0.1122 0.3786 0.3627 0.2767 0.2767 0.3213
0.3036 0.2952 0.2721 0.2015 0.2101 0.2353 0.2531 0.2484 0.2457 0.1831
0.1803 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.81024995
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403764.77671366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81498194
PAW double counting = 61471.47356885 -59849.71997563
entropy T*S EENTRO = -0.00090940
eigenvalues EBANDS = -2595.47325453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74236044 eV
energy without entropy = -416.74145104 energy(sigma->0) = -416.74205731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.6306837E-01 (-0.7245850E-04)
number of electron 674.0000011 magnetization -0.0269656
augmentation part 200.2242459 magnetization -0.0295834
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.092654 electrons x Angstroem
Tr[quadrupol] -14338.820930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 3.553904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11427E-01 rms(broyden)= 0.11426E-01
rms(prec ) = 0.14010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
23.4347 10.6626 2.6376 2.6376 1.9830 1.9830 2.0318 2.0318 1.3968 1.3968
1.2637 1.0374 1.0374 0.8222 0.8222 0.8380 0.8380 0.6632 0.6632 0.6350
0.6350 0.6215 0.6215 0.4998 0.1122 0.3891 0.3647 0.2767 0.2767 0.3293
0.3032 0.3032 0.2811 0.2015 0.2101 0.2676 0.2353 0.2535 0.2485 0.2451
0.1831 0.1803 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.20597982
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403764.12688908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75411789
PAW double counting = 61472.23038509 -59850.48543159
entropy T*S EENTRO = -0.00088460
eigenvalues EBANDS = -2595.51239836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80542881 eV
energy without entropy = -416.80454421 energy(sigma->0) = -416.80513394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.1673802E-01 (-0.2835951E-04)
number of electron 674.0000011 magnetization -0.0530245
augmentation part 200.2263460 magnetization -0.0415361
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.088738 electrons x Angstroem
Tr[quadrupol] -14338.824266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 3.403712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85494E-02 rms(broyden)= 0.85489E-02
rms(prec ) = 0.90373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
23.5865 10.7694 2.6877 1.7547 1.7547 1.8153 1.4583 1.4583 1.4609 1.4609
1.0448 1.0448 0.7772 0.7772 0.8398 0.6186 0.6186 0.5302 0.5302 0.5472
0.4117 0.4014 0.3637 0.3312 0.3096 0.3096 0.2983 0.1676 0.1676 0.1675
0.1801 0.1845 0.1996 0.2100 0.2719 0.2536 0.2484 0.2484 0.2386 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05580889
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403764.20503854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73797711
PAW double counting = 61471.72147171 -59849.98536697
entropy T*S EENTRO = -0.00078801
eigenvalues EBANDS = -2595.27592304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82216682 eV
energy without entropy = -416.82137881 energy(sigma->0) = -416.82190415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.1432195E-02 (-0.1158500E-04)
number of electron 674.0000011 magnetization -0.0025806
augmentation part 200.2278722 magnetization 0.0169372
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.084436 electrons x Angstroem
Tr[quadrupol] -14338.852096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 3.238683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68596E-02 rms(broyden)= 0.68593E-02
rms(prec ) = 0.72976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
23.3463 11.2109 2.6907 2.2179 1.7419 1.7419 1.6167 1.6167 1.3377 1.3377
1.3263 0.9049 0.9049 0.7788 0.7788 0.5404 0.5404 0.6192 0.5818 0.5818
0.4752 0.4240 0.3943 0.3636 0.1671 0.1685 0.1800 0.1800 0.1922 0.1922
0.2095 0.3171 0.3087 0.3087 0.3006 0.2719 0.2398 0.2455 0.2501 0.2489
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89080196
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403765.11252808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73746911
PAW double counting = 61472.14285122 -59850.43369678
entropy T*S EENTRO = -0.00078371
eigenvalues EBANDS = -2594.17740477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82359902 eV
energy without entropy = -416.82281531 energy(sigma->0) = -416.82333778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9666
total energy-change (2. order) :-0.2809706E-02 (-0.9334038E-05)
number of electron 674.0000011 magnetization 0.0241269
augmentation part 200.2265697 magnetization 0.0320219
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.078359 electrons x Angstroem
Tr[quadrupol] -14338.871823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 2.771802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50448E-02 rms(broyden)= 0.50444E-02
rms(prec ) = 0.65831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
23.1898 11.6526 2.7852 1.7585 1.7585 2.1564 1.6848 1.6848 1.4682 1.4682
1.0316 1.0316 0.8081 0.8081 0.9093 0.8245 0.5993 0.5993 0.5288 0.5288
0.5755 0.4682 0.3973 0.3635 0.3549 0.1671 0.1685 0.1798 0.1798 0.1925
0.1925 0.3179 0.3075 0.3075 0.2983 0.2095 0.2722 0.2389 0.2455 0.2498
0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42394940
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403766.47079623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74205242
PAW double counting = 61472.46229070 -59850.76277082
entropy T*S EENTRO = -0.00086628
eigenvalues EBANDS = -2592.34995995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82640873 eV
energy without entropy = -416.82554245 energy(sigma->0) = -416.82611997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8598
total energy-change (2. order) :-0.2638181E-02 (-0.5663817E-05)
number of electron 674.0000011 magnetization 0.0138931
augmentation part 200.2250715 magnetization 0.0122828
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.074904 electrons x Angstroem
Tr[quadrupol] -14338.896645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 2.649576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30650E-02 rms(broyden)= 0.30646E-02
rms(prec ) = 0.38170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
23.1927 11.8326 2.8375 1.7630 1.7630 1.8805 1.8805 1.7506 1.3974 1.3974
1.1962 1.1962 1.0727 0.9294 0.7917 0.7917 0.5525 0.5525 0.6003 0.6003
0.5907 0.5201 0.4291 0.3995 0.3628 0.1490 0.3338 0.1670 0.1681 0.1802
0.1838 0.2005 0.2097 0.3086 0.3086 0.3070 0.2979 0.2719 0.2521 0.2473
0.2473 0.2422 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30173898
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403767.57590171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74667865
PAW double counting = 61471.53475689 -59849.83260217
entropy T*S EENTRO = -0.00087309
eigenvalues EBANDS = -2591.13253648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82904691 eV
energy without entropy = -416.82817382 energy(sigma->0) = -416.82875588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8034
total energy-change (2. order) :-0.1960050E-02 (-0.3798577E-05)
number of electron 674.0000011 magnetization 0.0043843
augmentation part 200.2246902 magnetization 0.0031498
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.070949 electrons x Angstroem
Tr[quadrupol] -14338.911276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 2.298001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22302E-02 rms(broyden)= 0.22298E-02
rms(prec ) = 0.25760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
23.2034 11.9049 2.9031 2.4453 1.7661 1.7661 2.1637 1.6065 1.6065 1.4356
1.4356 1.0238 1.0238 0.8040 0.8040 0.7566 0.7566 0.5512 0.5512 0.5986
0.5986 0.5797 0.4597 0.3925 0.3925 0.3629 0.1571 0.1669 0.1680 0.1801
0.1841 0.1994 0.2096 0.3222 0.3085 0.3085 0.3051 0.2979 0.2716 0.2386
0.2424 0.2474 0.2474 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95018098
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403768.59043005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74970402
PAW double counting = 61470.40132450 -59848.70085578
entropy T*S EENTRO = -0.00088014
eigenvalues EBANDS = -2589.76974251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83100696 eV
energy without entropy = -416.83012681 energy(sigma->0) = -416.83071358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7239
total energy-change (2. order) :-0.1021435E-02 (-0.1899475E-05)
number of electron 674.0000011 magnetization 0.0160099
augmentation part 200.2247558 magnetization 0.0172581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.067737 electrons x Angstroem
Tr[quadrupol] -14338.919283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 1.991862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22503E-02 rms(broyden)= 0.22500E-02
rms(prec ) = 0.27776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
15.1543 11.9191 2.6582 1.5584 1.5584 2.2386 1.8916 1.7563 1.7563 0.9510
0.9510 0.9565 0.9565 0.7124 0.7124 0.6869 0.5545 0.5545 0.4996 0.4996
0.4389 0.4389 0.1162 0.3858 0.3564 0.3277 0.1671 0.1679 0.1801 0.1835
0.2114 0.3076 0.2943 0.2869 0.2750 0.2624 0.2336 0.2480 0.2468 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64405532
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403769.34257304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75127836
PAW double counting = 61469.74920952 -59848.05213452
entropy T*S EENTRO = -0.00088602
eigenvalues EBANDS = -2588.71067003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83202839 eV
energy without entropy = -416.83114238 energy(sigma->0) = -416.83173305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) :-0.5450313E-03 (-0.1421270E-05)
number of electron 674.0000011 magnetization -0.0030436
augmentation part 200.2242686 magnetization -0.0038155
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.065498 electrons x Angstroem
Tr[quadrupol] -14338.925394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 1.730603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13752E-02 rms(broyden)= 0.13747E-02
rms(prec ) = 0.15891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
15.6674 11.9322 2.6905 2.6905 1.5194 1.5194 1.9886 1.7260 1.7260 0.9977
0.9977 1.0604 0.8698 0.7035 0.7035 0.6948 0.6948 0.5468 0.5468 0.5212
0.5212 0.1164 0.4041 0.4041 0.3756 0.1671 0.1680 0.1801 0.1835 0.3342
0.2115 0.3221 0.3063 0.2333 0.2918 0.2622 0.2763 0.2748 0.2481 0.2468
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38280475
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.06292164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75433796
PAW double counting = 61469.44483176 -59847.74620886
entropy T*S EENTRO = -0.00087865
eigenvalues EBANDS = -2587.73423078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83257342 eV
energy without entropy = -416.83169477 energy(sigma->0) = -416.83228054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.8753201E-03 (-0.7402642E-06)
number of electron 674.0000011 magnetization -0.0195927
augmentation part 200.2243277 magnetization -0.0171444
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.063997 electrons x Angstroem
Tr[quadrupol] -14338.910922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 1.309046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99254E-03 rms(broyden)= 0.99194E-03
rms(prec ) = 0.11428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
15.7627 11.9434 2.8582 2.6926 2.0615 1.5091 1.5091 1.6710 1.6710 1.3676
1.0022 1.0022 0.8694 0.8694 0.7060 0.7060 0.6896 0.5762 0.5762 0.5057
0.5057 0.1215 0.4120 0.4120 0.3940 0.3771 0.1671 0.1681 0.1835 0.1800
0.3345 0.2115 0.3127 0.3034 0.2325 0.2481 0.2468 0.2421 0.2621 0.2912
0.2754 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96125370
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.34560308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75442246
PAW double counting = 61468.93199677 -59847.23283277
entropy T*S EENTRO = -0.00087483
eigenvalues EBANDS = -2587.03150302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83344874 eV
energy without entropy = -416.83257391 energy(sigma->0) = -416.83315713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6458
total energy-change (2. order) :-0.5613505E-03 (-0.3920709E-06)
number of electron 674.0000011 magnetization -0.0153979
augmentation part 200.2243690 magnetization -0.0098232
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.063244 electrons x Angstroem
Tr[quadrupol] -14338.892552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 0.916248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13420E-02 rms(broyden)= 0.13416E-02
rms(prec ) = 0.14556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
15.9048 12.0158 3.1562 2.6723 2.0558 1.4824 1.4824 1.7380 1.7380 1.5724
1.0311 1.0311 0.9455 0.9455 0.7053 0.7053 0.6889 0.6441 0.5505 0.5505
0.5145 0.5145 0.1211 0.4117 0.4117 0.3767 0.1671 0.1681 0.1800 0.1835
0.3448 0.3313 0.2117 0.3056 0.3022 0.2297 0.2853 0.2758 0.2662 0.2601
0.2481 0.2468 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56845817
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.48088413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75439440
PAW double counting = 61468.79565719 -59847.09618945
entropy T*S EENTRO = -0.00087108
eigenvalues EBANDS = -2586.50426723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83401009 eV
energy without entropy = -416.83313901 energy(sigma->0) = -416.83371973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5337
total energy-change (2. order) :-0.3230095E-03 (-0.3138587E-06)
number of electron 674.0000011 magnetization -0.0107233
augmentation part 200.2242627 magnetization -0.0062435
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.060894 electrons x Angstroem
Tr[quadrupol] -14339.013428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 3.244129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19401E-02 rms(broyden)= 0.19398E-02
rms(prec ) = 0.26831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
15.9101 12.0336 3.4619 2.6537 1.9629 1.8233 1.8233 1.4495 1.4495 1.6089
1.0685 1.0685 0.9780 0.9780 0.7081 0.7081 0.7533 0.6883 0.5372 0.5372
0.5202 0.5202 0.0661 0.5036 0.4218 0.3730 0.3730 0.1683 0.1671 0.1800
0.1831 0.3358 0.2117 0.3202 0.3050 0.2983 0.2299 0.2848 0.2752 0.2653
0.2595 0.2483 0.2468 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89634781
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.67203988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75499730
PAW double counting = 61468.85705918 -59847.15788485
entropy T*S EENTRO = -0.00087435
eigenvalues EBANDS = -2588.64163035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83433310 eV
energy without entropy = -416.83345876 energy(sigma->0) = -416.83404165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.1517315E-03 (-0.2017135E-06)
number of electron 674.0000011 magnetization -0.0125415
augmentation part 200.2242093 magnetization -0.0092934
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.059600 electrons x Angstroem
Tr[quadrupol] -14339.059379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 4.064297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16463E-02 rms(broyden)= 0.16459E-02
rms(prec ) = 0.23900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
11.2171 11.2171 3.6434 2.6049 1.6487 1.6487 1.9265 1.5092 1.3408 0.8204
0.8204 0.9183 0.9043 0.9043 0.7223 0.7223 0.6655 0.6655 0.5452 0.5452
0.0880 0.4686 0.4115 0.3780 0.1683 0.1671 0.1797 0.1834 0.3390 0.3390
0.3254 0.3092 0.3003 0.2831 0.2329 0.2692 0.2615 0.2408 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71652023
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.78605504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75536810
PAW double counting = 61468.88109659 -59847.18230023
entropy T*S EENTRO = -0.00087565
eigenvalues EBANDS = -2589.34793086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83448483 eV
energy without entropy = -416.83360918 energy(sigma->0) = -416.83419295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4201
total energy-change (2. order) : 0.1162167E-03 (-0.8467118E-07)
number of electron 674.0000011 magnetization -0.0063953
augmentation part 200.2242180 magnetization -0.0022139
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.059098 electrons x Angstroem
Tr[quadrupol] -14339.083635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 4.382744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13738E-02 rms(broyden)= 0.13734E-02
rms(prec ) = 0.18378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
11.2704 11.2704 3.9356 2.6044 1.6243 1.6243 1.8921 1.4875 1.4424 0.7846
0.7846 0.9642 0.9642 0.9247 0.7593 0.7593 0.6839 0.6839 0.5454 0.5454
0.0779 0.4907 0.4005 0.3761 0.3761 0.1683 0.1671 0.1797 0.1834 0.3474
0.3267 0.3096 0.3013 0.2853 0.2316 0.2353 0.2465 0.2465 0.2689 0.2604
0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03496929
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403770.96108958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75601379
PAW double counting = 61468.82156006 -59847.12439449
entropy T*S EENTRO = -0.00087305
eigenvalues EBANDS = -2589.49024668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83436862 eV
energy without entropy = -416.83349557 energy(sigma->0) = -416.83407760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4703
total energy-change (2. order) :-0.9315572E-04 (-0.1205813E-06)
number of electron 674.0000011 magnetization -0.0086729
augmentation part 200.2241802 magnetization -0.0060198
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.058987 electrons x Angstroem
Tr[quadrupol] -14339.094127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 4.550491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61868E-03 rms(broyden)= 0.61769E-03
rms(prec ) = 0.67126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
11.3518 11.3518 3.9566 2.6073 1.6807 1.6807 1.8598 1.8598 1.4783 0.8139
0.8139 1.0370 0.9198 0.9198 0.6673 0.6673 0.7120 0.7120 0.0527 0.5660
0.5660 0.5665 0.4908 0.4042 0.3797 0.1669 0.1684 0.1880 0.1797 0.1834
0.3417 0.3268 0.3099 0.2338 0.3027 0.2852 0.2852 0.2693 0.2625 0.2435
0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20271610
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.05235975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75632263
PAW double counting = 61468.83740904 -59847.13990417
entropy T*S EENTRO = -0.00087279
eigenvalues EBANDS = -2589.56746487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83446177 eV
energy without entropy = -416.83358898 energy(sigma->0) = -416.83417084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1027410E-03 (-0.5539714E-07)
number of electron 674.0000011 magnetization -0.0069143
augmentation part 200.2242406 magnetization -0.0038162
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.059380 electrons x Angstroem
Tr[quadrupol] -14339.092751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 4.580803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77623E-03 rms(broyden)= 0.77546E-03
rms(prec ) = 0.99901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
11.3621 11.3621 4.0541 2.6067 1.6590 1.6590 2.0857 1.9267 1.4773 1.0953
0.8636 0.8636 0.9148 0.9148 0.6907 0.6907 0.0441 0.7543 0.6444 0.6091
0.5632 0.5632 0.5005 0.4150 0.3885 0.1669 0.1684 0.1871 0.1822 0.1794
0.3607 0.3372 0.2309 0.3080 0.3032 0.3032 0.2911 0.2911 0.2683 0.2619
0.2437 0.2462 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23302745
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.02484924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75602866
PAW double counting = 61468.85153932 -59847.15362366
entropy T*S EENTRO = -0.00087182
eigenvalues EBANDS = -2589.62550725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83456451 eV
energy without entropy = -416.83369269 energy(sigma->0) = -416.83427391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) :-0.4360844E-04 (-0.1030483E-07)
number of electron 674.0000011 magnetization -0.0032642
augmentation part 200.2242456 magnetization -0.0007550
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.059501 electrons x Angstroem
Tr[quadrupol] -14339.090559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 4.590117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60040E-03 rms(broyden)= 0.59945E-03
rms(prec ) = 0.74639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
11.5629 11.5629 4.0058 2.5856 2.3237 1.6976 1.6976 1.9179 1.4773 0.9238
0.9238 1.0459 0.9109 0.9109 0.7260 0.7260 0.7525 0.0466 0.6535 0.6535
0.5594 0.5594 0.5835 0.5030 0.4112 0.3907 0.1669 0.1684 0.1878 0.1817
0.1782 0.3493 0.3493 0.2286 0.3113 0.3080 0.3011 0.2855 0.2433 0.2482
0.2470 0.2707 0.2642 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24234054
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.00474282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75592265
PAW double counting = 61468.88946058 -59847.19123199
entropy T*S EENTRO = -0.00087156
eigenvalues EBANDS = -2589.65517755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83460812 eV
energy without entropy = -416.83373656 energy(sigma->0) = -416.83431760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.2120465E-04 (-0.3293616E-07)
number of electron 674.0000011 magnetization -0.0020582
augmentation part 200.2242262 magnetization -0.0005288
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.059665 electrons x Angstroem
Tr[quadrupol] -14339.079941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 4.424805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46714E-03 rms(broyden)= 0.46592E-03
rms(prec ) = 0.61669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
11.8868 3.8238 3.8238 2.1938 2.0672 2.0672 1.2882 1.2882 1.4452 1.4452
1.1017 0.8931 0.6324 0.6324 0.7744 0.6881 0.0459 0.5923 0.5923 0.4979
0.4979 0.4428 0.4428 0.3919 0.1669 0.1686 0.1825 0.1841 0.2225 0.3374
0.3374 0.3156 0.3036 0.2946 0.2848 0.2720 0.2629 0.2475 0.2475 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07702815
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.01602395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75593874
PAW double counting = 61468.91322610 -59847.21483421
entropy T*S EENTRO = -0.00087241
eigenvalues EBANDS = -2589.47878378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83462933 eV
energy without entropy = -416.83375692 energy(sigma->0) = -416.83433852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3685
total energy-change (2. order) :-0.8661231E-04 (-0.7246858E-07)
number of electron 674.0000011 magnetization -0.0018840
augmentation part 200.2241866 magnetization -0.0008881
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.059811 electrons x Angstroem
Tr[quadrupol] -14339.059448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 4.078720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32347E-03 rms(broyden)= 0.32170E-03
rms(prec ) = 0.41087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
12.0300 4.1575 3.9406 2.9979 2.0967 2.0967 1.3366 1.3366 1.4400 1.4400
1.1046 0.6461 0.6461 0.8866 0.7535 0.7535 0.6825 0.0458 0.6218 0.5441
0.5441 0.4281 0.4281 0.4252 0.3940 0.1669 0.1686 0.1823 0.1843 0.2225
0.3310 0.3255 0.3146 0.3017 0.2874 0.2874 0.2725 0.2629 0.2441 0.2475
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73094295
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.06592020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75609283
PAW double counting = 61468.87515858 -59847.17635286
entropy T*S EENTRO = -0.00087279
eigenvalues EBANDS = -2589.08345647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83471594 eV
energy without entropy = -416.83384315 energy(sigma->0) = -416.83442501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3601
total energy-change (2. order) :-0.7028040E-04 (-0.5781448E-07)
number of electron 674.0000011 magnetization 0.0004374
augmentation part 200.2242059 magnetization 0.0012391
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.060090 electrons x Angstroem
Tr[quadrupol] -14339.038387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 3.739153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38113E-03 rms(broyden)= 0.37964E-03
rms(prec ) = 0.50893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
12.0736 4.2592 3.3253 3.3253 2.0827 2.0827 1.5167 1.5167 1.4408 1.4408
1.0982 0.8758 0.8758 0.6510 0.6510 0.7778 0.0444 0.6688 0.6464 0.5597
0.5597 0.4403 0.4403 0.4626 0.3925 0.1669 0.1685 0.1822 0.1837 0.2161
0.3335 0.3248 0.3132 0.3082 0.2883 0.2866 0.2866 0.2717 0.2551 0.2440
0.2440 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39137448
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.06731322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75601054
PAW double counting = 61468.88266449 -59847.18370708
entropy T*S EENTRO = -0.00087172
eigenvalues EBANDS = -2588.74263576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83478622 eV
energy without entropy = -416.83391450 energy(sigma->0) = -416.83449565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3070
total energy-change (2. order) :-0.3483395E-04 (-0.3046596E-07)
number of electron 674.0000011 magnetization -0.0001994
augmentation part 200.2241712 magnetization -0.0000465
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.060234 electrons x Angstroem
Tr[quadrupol] -14339.027405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 3.568384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26414E-03 rms(broyden)= 0.26198E-03
rms(prec ) = 0.36271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
12.1406 4.5548 3.4147 3.4147 2.0941 2.0941 1.4763 1.4763 1.6445 1.2061
1.2061 1.1152 0.6628 0.6628 0.9100 0.7537 0.7192 0.7192 0.0441 0.5647
0.5647 0.5519 0.4540 0.4540 0.4079 0.3882 0.1669 0.1685 0.1822 0.1838
0.2110 0.2303 0.3284 0.3284 0.3184 0.3062 0.2925 0.2885 0.2723 0.2679
0.2496 0.2487 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22060532
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.07208932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75605007
PAW double counting = 61468.90629130 -59847.20733881
entropy T*S EENTRO = -0.00087224
eigenvalues EBANDS = -2588.56715940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83482105 eV
energy without entropy = -416.83394882 energy(sigma->0) = -416.83453031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2865
total energy-change (2. order) :-0.4793767E-04 (-0.2552124E-07)
number of electron 674.0000011 magnetization -0.0005637
augmentation part 200.2241618 magnetization -0.0003805
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.060357 electrons x Angstroem
Tr[quadrupol] -14339.016270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 3.395571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13244E-03 rms(broyden)= 0.12807E-03
rms(prec ) = 0.15913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
12.2375 4.9577 3.4308 3.4308 2.1282 2.1282 1.4963 1.4963 1.8921 1.3632
1.3632 1.1517 0.6647 0.6647 0.9149 0.7771 0.7771 0.6814 0.0455 0.6268
0.5564 0.5400 0.4651 0.4651 0.4401 0.4401 0.3865 0.1672 0.1685 0.1831
0.1831 0.1861 0.3321 0.3200 0.3200 0.2261 0.3035 0.2935 0.2864 0.2724
0.2663 0.2443 0.2498 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04779154
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.07201678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75602051
PAW double counting = 61468.90816521 -59847.20925269
entropy T*S EENTRO = -0.00087334
eigenvalues EBANDS = -2588.39439546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83486899 eV
energy without entropy = -416.83399565 energy(sigma->0) = -416.83457788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2826
total energy-change (2. order) :-0.3932611E-04 (-0.2663280E-07)
number of electron 674.0000011 magnetization -0.0006003
augmentation part 200.2241594 magnetization -0.0003892
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.060494 electrons x Angstroem
Tr[quadrupol] -14339.005439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 3.222822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93792E-04 rms(broyden)= 0.87528E-04
rms(prec ) = 0.10663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
12.1748 6.3247 3.5930 3.5930 2.4142 2.0185 2.0185 1.2007 1.1141 1.1141
0.9102 0.9102 0.7808 0.7808 0.7248 0.7180 0.6809 0.6267 0.0438 0.5491
0.4870 0.3891 0.3891 0.4178 0.3755 0.1687 0.1670 0.1876 0.1876 0.3340
0.3340 0.3127 0.2435 0.2485 0.2485 0.2568 0.2725 0.2789 0.2789 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87504197
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.06514306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75595448
PAW double counting = 61468.91946077 -59847.22067938
entropy T*S EENTRO = -0.00087297
eigenvalues EBANDS = -2588.22836215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83490832 eV
energy without entropy = -416.83403535 energy(sigma->0) = -416.83461733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2684
total energy-change (2. order) :-0.2452845E-04 (-0.2091498E-07)
number of electron 674.0000011 magnetization -0.0004392
augmentation part 200.2241538 magnetization -0.0002535
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060575 electrons x Angstroem
Tr[quadrupol] -14338.986020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.865676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59228E-04 rms(broyden)= 0.48702E-04
rms(prec ) = 0.51012E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
12.1762 6.3854 4.0933 3.5166 2.5208 2.0143 2.0143 1.2517 1.1311 1.1311
0.9046 0.9046 0.9129 0.7682 0.7682 0.7027 0.7027 0.6286 0.6286 0.0451
0.5651 0.3868 0.3868 0.4201 0.4201 0.3885 0.1688 0.1670 0.1870 0.1870
0.3192 0.3192 0.2435 0.2478 0.2478 0.2562 0.2710 0.2765 0.2765 0.3062
0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51789625
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.06893330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75594619
PAW double counting = 61468.91529589 -59847.21658305
entropy T*S EENTRO = -0.00087362
eigenvalues EBANDS = -2587.86737324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83493285 eV
energy without entropy = -416.83405923 energy(sigma->0) = -416.83464164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2524
total energy-change (2. order) :-0.1578272E-04 (-0.1266208E-07)
number of electron 674.0000011 magnetization -0.0003578
augmentation part 200.2241571 magnetization -0.0002297
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.060867 electrons x Angstroem
Tr[quadrupol] -14338.893207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 1.063427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18882E-03 rms(broyden)= 0.18578E-03
rms(prec ) = 0.26941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
12.1992 6.3507 4.6493 3.4816 2.6268 2.1603 1.9853 1.3628 1.1642 1.1642
1.1356 0.9046 0.9046 0.7681 0.7681 0.0361 0.7072 0.6883 0.6405 0.6405
0.5250 0.5250 0.4307 0.4307 0.4177 0.3694 0.1686 0.1670 0.1855 0.1914
0.3381 0.2374 0.2374 0.2435 0.2521 0.2521 0.2717 0.2717 0.3122 0.3122
0.2913 0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71564611
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.06593262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75591770
PAW double counting = 61468.91151842 -59847.21278823
entropy T*S EENTRO = -0.00087302
eigenvalues EBANDS = -2586.06812902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83494863 eV
energy without entropy = -416.83407561 energy(sigma->0) = -416.83465762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2765
total energy-change (2. order) :-0.1509464E-04 (-0.2267980E-07)
number of electron 674.0000011 magnetization -0.0007994
augmentation part 200.2241508 magnetization -0.0007111
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.060719 electrons x Angstroem
Tr[quadrupol] -14338.864755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 0.517345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20713E-03 rms(broyden)= 0.20435E-03
rms(prec ) = 0.29510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
12.1766 6.0518 5.0265 3.5283 2.7392 2.1811 1.9746 1.8956 1.1320 1.1320
1.1057 0.9031 0.9031 0.7749 0.7749 0.7779 0.0241 0.6978 0.6978 0.6126
0.6126 0.5126 0.5126 0.4195 0.4195 0.4053 0.3699 0.1685 0.1670 0.1861
0.1906 0.2402 0.2402 0.3385 0.3163 0.3163 0.3039 0.2883 0.2738 0.2567
0.2437 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16956450
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.05984919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75588001
PAW double counting = 61468.90612891 -59847.20737749
entropy T*S EENTRO = -0.00087455
eigenvalues EBANDS = -2585.52812794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83496372 eV
energy without entropy = -416.83408917 energy(sigma->0) = -416.83467221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.8316143E-05 (-0.1195891E-07)
number of electron 674.0000011 magnetization -0.0007994
augmentation part 200.2241508 magnetization -0.0007111
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.060692 electrons x Angstroem
Tr[quadrupol] -14338.855296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 0.336037 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98825610
Ewald energy TEWEN = 353907.17905872
-Hartree energ DENC = -403771.05664172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75585206
PAW double counting = 61468.90038960 -59847.20163391
entropy T*S EENTRO = -0.00087426
eigenvalues EBANDS = -2585.35001194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83497204 eV
energy without entropy = -416.83409778 energy(sigma->0) = -416.83468062
--------------------------------------------------------------------------------------------------------
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 -73.9449 2 -73.9351 3 -73.9393 4 -73.9500 5 -73.9432
6 -73.9473 7 -73.9428 8 -73.9447 9 -73.9554 10 -73.9346
11 -73.9454 12 -73.9329 13 -73.9511 14 -73.9460 15 -73.9498
16 -73.9386 17 -74.4590 18 -74.4711 19 -74.4529 20 -74.4582
21 -74.4577 22 -74.4659 23 -74.4509 24 -74.4720 25 -74.4593
26 -74.4574 27 -74.4637 28 -74.4581 29 -74.4703 30 -74.4667
31 -74.4669 32 -74.4661 33 -74.4728 34 -74.4563 35 -74.4843
36 -74.4627 37 -74.4579 38 -74.4498 39 -74.4610 40 -74.4627
41 -74.4553 42 -74.4544 43 -74.4603 44 -74.4532 45 -74.4433
46 -74.4598 47 -74.4887 48 -74.4514 49 -73.9431 50 -73.9354
51 -73.9793 52 -73.9497 53 -74.0246 54 -73.9120 55 -73.9568
56 -73.9476 57 -73.9476 58 -73.9418 59 -73.9421 60 -73.9492
61 -73.9512 62 -73.9784 63 -73.9231 64 -73.9499 65 -40.5643
66 -39.8369 67 -39.6598 68 -40.2024 69 -76.4849 70 -76.4255
71 -76.5680 72 -75.9868 73 -94.9306
E-fermi : -0.2943 XC(G=0): -5.1285 alpha+bet : -5.3833
Fermi energy: -0.2943423237
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2356 1.00000
2 -21.0008 1.00000
3 -20.8535 1.00000
4 -20.2203 1.00000
5 -12.4365 1.00000
6 -9.8909 1.00000
7 -9.5484 1.00000
8 -8.7253 1.00000
9 -8.5283 1.00000
10 -8.0546 1.00000
11 -8.0503 1.00000
12 -8.0495 1.00000
13 -8.0482 1.00000
14 -8.0462 1.00000
15 -8.0422 1.00000
16 -7.4350 1.00000
17 -7.3706 1.00000
18 -7.1426 1.00000
19 -7.1204 1.00000
20 -7.1170 1.00000
21 -7.1112 1.00000
22 -6.9842 1.00000
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24 -6.9765 1.00000
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27 -6.9574 1.00000
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31 -6.7862 1.00000
32 -6.5168 1.00000
33 -6.5149 1.00000
34 -6.5139 1.00000
35 -6.2538 1.00000
36 -6.2201 1.00000
37 -6.2159 1.00000
38 -6.2142 1.00000
39 -6.2100 1.00000
40 -6.2091 1.00000
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44 -6.2025 1.00000
45 -6.2015 1.00000
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48 -6.1929 1.00000
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54 -6.0490 1.00000
55 -6.0479 1.00000
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59 -6.0374 1.00000
60 -5.9128 1.00000
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62 -5.8519 1.00000
63 -5.8497 1.00000
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65 -5.8405 1.00000
66 -5.7304 1.00000
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69 -5.7225 1.00000
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78 -5.3578 1.00000
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80 -5.2791 1.00000
81 -5.2474 1.00000
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84 -5.2130 1.00000
85 -5.2112 1.00000
86 -5.2102 1.00000
87 -5.2006 1.00000
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91 -5.1685 1.00000
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93 -5.1553 1.00000
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206 -3.0348 1.00000
207 -3.0258 1.00000
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256 -1.8604 1.00000
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272 -1.6236 1.00000
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275 -1.5709 1.00000
276 -1.5629 1.00000
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280 -1.5252 1.00000
281 -1.5171 1.00000
282 -1.5091 1.00000
283 -1.5078 1.00000
284 -1.5017 1.00000
285 -1.4925 1.00000
286 -1.4817 1.00000
287 -1.4688 1.00000
288 -1.3752 1.00000
289 -1.3551 1.00000
290 -1.3546 1.00000
291 -1.3479 1.00000
292 -1.3442 1.00000
293 -1.3382 1.00000
294 -1.3318 1.00000
295 -1.2398 1.00000
296 -1.2357 1.00000
297 -1.2309 1.00000
298 -1.0642 1.00000
299 -1.0475 1.00000
300 -1.0319 1.00000
301 -0.8358 1.00000
302 -0.8299 1.00000
303 -0.8272 1.00000
304 -0.8261 1.00000
305 -0.8223 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71878
E6 (eV) : -19.9447
E8 (eV) : -17.7740
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389381.51904388840.70321************ -350.34121 -214.89562 -34.73477
Hartree399618.41612399207.65848************ -241.36882 -171.58121 11.04225
E(xc) -2991.09942 -2991.42528 -3009.31957 -0.43806 -0.20498 -0.23343
Local ************************807222.18745 569.99724 384.25854 16.76285
n-local 307.31858 300.26382 238.84013 0.92508 2.13927 1.07978
augment 3336.38342 3338.75070 3449.73784 0.88712 -1.16994 -0.48836
Kinetic 9869.17845 9876.21089 10139.00660 20.54518 2.05257 7.24839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69413 -39.62277 -26.78259 0.02512 0.01663 -0.01740
-------------------------------------------------------------------------------------
Total -67.62832 -66.36975 -2.94984 0.23165 0.61528 0.65931
in kB -35.03533 -34.38332 -1.52819 0.12001 0.31875 0.34156
external pressure = -23.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.423E+00 0.239E+00 0.287E+04 0.411E+00 -.205E+00 -.287E+04 0.125E-01 -.358E-01 -.103E+01 0.928E-05 -.353E-03 -.316E-02
0.543E+00 -.342E+00 0.288E+04 -.527E+00 0.339E+00 -.287E+04 -.135E-01 0.946E-03 -.987E+00 -.128E-03 0.114E-03 -.329E-02
0.336E+00 -.578E+00 0.287E+04 -.302E+00 0.588E+00 -.287E+04 -.336E-01 -.122E-01 -.103E+01 0.570E-04 -.174E-03 -.312E-02
0.136E+01 -.135E+01 0.287E+04 -.135E+01 0.136E+01 -.287E+04 -.114E-01 -.124E-01 -.102E+01 0.180E-04 0.245E-03 -.324E-02
0.949E+00 0.146E+01 0.287E+04 -.960E+00 -.144E+01 -.287E+04 0.148E-01 -.269E-01 -.104E+01 -.695E-04 -.242E-03 -.296E-02
0.848E+00 0.149E+01 0.287E+04 -.834E+00 -.146E+01 -.287E+04 -.130E-01 -.341E-01 -.108E+01 0.171E-03 0.325E-03 -.318E-02
-.414E+00 0.216E+01 0.287E+04 0.429E+00 -.212E+01 -.287E+04 -.154E-01 -.373E-01 -.105E+01 0.200E-03 -.138E-03 -.308E-02
0.162E+01 0.673E+00 0.287E+04 -.161E+01 -.673E+00 -.287E+04 -.101E-01 0.112E-02 -.103E+01 -.192E-03 0.261E-03 -.305E-02
-.341E+00 -.186E+01 0.287E+04 0.341E+00 0.186E+01 -.287E+04 0.321E-02 -.670E-02 -.102E+01 0.135E-03 0.144E-03 -.342E-02
-.262E+00 -.136E+01 0.288E+04 0.231E+00 0.138E+01 -.287E+04 0.357E-01 -.145E-01 -.103E+01 -.721E-04 -.318E-03 -.315E-02
-.166E+01 -.761E+00 0.287E+04 0.164E+01 0.756E+00 -.287E+04 0.265E-01 0.599E-02 -.991E+00 -.231E-04 0.419E-05 -.344E-02
0.243E+00 -.178E+01 0.288E+04 -.241E+00 0.179E+01 -.288E+04 0.157E-02 -.202E-01 -.102E+01 0.620E-05 -.136E-03 -.313E-02
-.162E+01 0.112E+01 0.287E+04 0.162E+01 -.112E+01 -.287E+04 0.495E-02 0.303E-02 -.107E+01 0.177E-03 0.279E-03 -.335E-02
-.930E+00 0.114E+01 0.288E+04 0.941E+00 -.111E+01 -.287E+04 -.117E-01 -.211E-01 -.104E+01 0.601E-04 -.677E-04 -.309E-02
-.834E+00 0.807E+00 0.287E+04 0.833E+00 -.813E+00 -.287E+04 0.228E-02 0.483E-02 -.993E+00 -.154E-03 0.225E-03 -.326E-02
0.534E+00 0.464E+00 0.288E+04 -.541E+00 -.446E+00 -.288E+04 0.100E-01 -.160E-01 -.104E+01 -.189E-03 -.163E-03 -.299E-02
0.406E+00 -.193E+01 0.106E+04 -.413E+00 0.195E+01 -.106E+04 0.903E-02 -.206E-01 -.372E+00 -.658E-04 -.602E-03 -.117E-01
-.166E+01 0.488E+00 0.107E+04 0.166E+01 -.465E+00 -.107E+04 -.307E-02 -.271E-01 -.429E+00 0.109E-03 -.344E-03 -.116E-01
-.234E+01 -.231E+01 0.107E+04 0.233E+01 0.235E+01 -.107E+04 -.351E-04 -.442E-01 -.368E+00 -.141E-03 -.379E-03 -.115E-01
0.371E+01 0.647E+00 0.108E+04 -.370E+01 -.610E+00 -.108E+04 -.266E-02 -.390E-01 -.320E+00 -.123E-03 -.392E-03 -.115E-01
-.313E+00 0.139E+01 0.106E+04 0.309E+00 -.140E+01 -.106E+04 0.433E-02 0.108E-01 -.384E+00 -.272E-03 0.156E-03 -.119E-01
0.255E+01 0.376E+01 0.107E+04 -.253E+01 -.377E+01 -.107E+04 -.354E-01 0.969E-02 -.380E+00 -.323E-03 0.385E-03 -.117E-01
0.656E+00 -.122E+01 0.107E+04 -.633E+00 0.124E+01 -.107E+04 -.290E-01 -.215E-01 -.349E+00 -.214E-03 0.291E-03 -.117E-01
0.162E+01 0.220E+01 0.106E+04 -.155E+01 -.221E+01 -.106E+04 -.659E-01 0.612E-02 -.430E+00 0.541E-04 0.324E-03 -.117E-01
-.331E+01 0.474E+00 0.108E+04 0.328E+01 -.425E+00 -.108E+04 0.182E-01 -.468E-01 -.404E+00 0.637E-04 -.680E-04 -.114E-01
-.670E+00 -.531E+01 0.107E+04 0.677E+00 0.533E+01 -.107E+04 -.453E-02 -.165E-01 -.339E+00 0.871E-04 -.239E-03 -.115E-01
0.119E+01 0.748E+00 0.108E+04 -.119E+01 -.753E+00 -.108E+04 -.873E-03 0.862E-02 -.330E+00 -.512E-04 -.149E-03 -.114E-01
0.246E+01 -.515E+01 0.107E+04 -.246E+01 0.515E+01 -.107E+04 0.309E-02 0.187E-02 -.356E+00 0.119E-03 -.463E-03 -.116E-01
-.261E+01 0.346E+01 0.106E+04 0.262E+01 -.347E+01 -.106E+04 -.363E-02 0.805E-02 -.394E+00 0.344E-03 0.500E-03 -.118E-01
-.365E+00 0.503E+00 0.106E+04 0.347E+00 -.524E+00 -.106E+04 0.224E-01 0.185E-01 -.424E+00 0.131E-03 0.146E-03 -.120E-01
-.114E+01 0.496E+01 0.107E+04 0.109E+01 -.496E+01 -.107E+04 0.486E-01 0.299E-02 -.421E+00 -.753E-04 0.536E-03 -.117E-01
0.166E+00 -.256E+01 0.105E+04 -.159E+00 0.246E+01 -.105E+04 -.570E-02 0.983E-01 -.512E+00 0.355E-03 0.289E-03 -.119E-01
0.852E+01 0.169E+02 -.743E+03 -.848E+01 -.169E+02 0.742E+03 -.419E-01 0.859E-03 0.310E+00 -.116E-03 0.479E-03 -.120E-01
0.145E+02 -.504E+01 -.732E+03 -.145E+02 0.504E+01 0.732E+03 0.122E-01 0.656E-02 0.388E+00 0.558E-04 -.462E-03 -.121E-01
0.965E+01 0.950E+01 -.762E+03 -.970E+01 -.949E+01 0.761E+03 0.429E-01 -.958E-02 0.405E+00 -.109E-03 0.244E-03 -.122E-01
0.252E+01 -.339E+01 -.762E+03 -.255E+01 0.335E+01 0.762E+03 0.288E-01 0.358E-01 0.423E+00 -.641E-04 -.498E-03 -.121E-01
0.277E+01 0.135E+02 -.777E+03 -.275E+01 -.135E+02 0.777E+03 -.205E-01 0.702E-02 0.376E+00 -.168E-03 0.430E-03 -.118E-01
-.389E+01 -.571E+01 -.779E+03 0.388E+01 0.569E+01 0.779E+03 0.128E-01 0.118E-01 0.400E+00 -.265E-03 -.488E-03 -.118E-01
0.256E+01 0.594E+01 -.779E+03 -.256E+01 -.596E+01 0.779E+03 0.512E-03 0.149E-01 0.394E+00 -.311E-03 0.310E-03 -.119E-01
0.696E+01 -.603E+01 -.772E+03 -.694E+01 0.609E+01 0.772E+03 -.197E-01 -.662E-01 0.400E+00 0.229E-04 -.564E-03 -.119E-01
-.151E+02 -.728E+01 -.747E+03 0.151E+02 0.726E+01 0.746E+03 -.265E-01 0.296E-01 0.436E+00 -.316E-04 -.271E-03 -.120E-01
-.794E+01 0.137E+02 -.742E+03 0.803E+01 -.137E+02 0.742E+03 -.102E+00 0.105E-01 0.478E+00 0.259E-04 0.583E-03 -.120E-01
-.254E+01 -.790E+01 -.722E+03 0.251E+01 0.791E+01 0.722E+03 0.324E-01 -.103E-01 0.318E+00 0.405E-04 -.228E-03 -.121E-01
-.954E+01 0.540E+01 -.771E+03 0.951E+01 -.546E+01 0.771E+03 0.160E-01 0.700E-01 0.387E+00 0.198E-03 0.350E-03 -.121E-01
-.659E+01 -.149E+02 -.756E+03 0.659E+01 0.150E+02 0.756E+03 0.776E-03 -.920E-01 0.447E+00 -.104E-03 -.278E-03 -.119E-01
-.182E+01 -.174E+01 -.784E+03 0.179E+01 0.174E+01 0.784E+03 0.230E-01 -.503E-02 0.385E+00 0.150E-03 0.322E-03 -.120E-01
0.380E+01 -.191E+02 -.776E+03 -.380E+01 0.189E+02 0.776E+03 -.305E-02 0.127E+00 0.173E+00 0.343E-03 -.362E-03 -.119E-01
-.334E+01 0.597E+01 -.782E+03 0.336E+01 -.596E+01 0.782E+03 -.215E-01 -.930E-02 0.379E+00 0.330E-03 0.432E-03 -.119E-01
0.113E+02 0.585E+02 -.243E+04 -.111E+02 -.589E+02 0.243E+04 -.207E+00 0.398E+00 0.955E+00 0.317E-04 0.922E-04 -.382E-02
0.263E+02 0.578E+02 -.260E+04 -.263E+02 -.579E+02 0.260E+04 -.196E-01 0.140E+00 0.991E+00 -.122E-03 0.343E-03 -.338E-02
0.676E+02 0.564E+02 -.250E+04 -.681E+02 -.573E+02 0.250E+04 0.491E+00 0.860E+00 0.216E+01 -.589E-06 -.465E-04 -.395E-02
-.907E+01 0.658E+02 -.258E+04 0.908E+01 -.658E+02 0.258E+04 -.198E-01 0.415E-01 0.866E+00 0.227E-05 0.465E-03 -.327E-02
0.228E+02 -.811E+02 -.245E+04 -.224E+02 0.820E+02 0.245E+04 -.406E+00 -.849E+00 0.240E+01 0.176E-03 -.254E-03 -.370E-02
0.130E+02 -.248E+02 -.262E+04 -.131E+02 0.249E+02 0.262E+04 0.635E-01 -.978E-01 0.913E+00 0.188E-03 -.629E-04 -.327E-02
0.528E+02 -.257E+02 -.256E+04 -.532E+02 0.260E+02 0.256E+04 0.394E+00 -.233E+00 0.124E+01 -.886E-04 -.403E-03 -.378E-02
0.888E+01 0.692E+01 -.264E+04 -.891E+01 -.688E+01 0.264E+04 0.202E-01 -.330E-01 0.987E+00 -.196E-03 -.130E-03 -.328E-02
0.106E+02 0.155E+02 -.264E+04 -.107E+02 -.156E+02 0.263E+04 0.474E-01 0.111E+00 0.985E+00 -.454E-04 0.176E-03 -.354E-02
-.333E+01 0.122E+02 -.261E+04 0.321E+01 -.122E+02 0.261E+04 0.114E+00 0.182E-01 0.100E+01 -.714E-04 0.195E-04 -.376E-02
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.262E+04 0.179E-01 0.268E-01 0.961E+00 0.164E-03 0.327E-03 -.345E-02
-.770E+02 0.227E+02 -.252E+04 0.770E+02 -.228E+02 0.252E+04 -.478E-01 0.707E-01 0.495E+00 0.360E-04 0.136E-03 -.364E-02
-.149E+02 -.255E+02 -.263E+04 0.150E+02 0.255E+02 0.263E+04 -.214E-01 -.388E-01 0.100E+01 -.173E-03 -.133E-03 -.343E-02
-.453E+02 -.792E+02 -.247E+04 0.456E+02 0.791E+02 0.247E+04 -.275E+00 0.105E+00 0.395E+00 0.396E-04 -.169E-03 -.382E-02
-.644E+01 -.544E+02 -.261E+04 0.653E+01 0.545E+02 0.261E+04 -.824E-01 -.169E+00 0.101E+01 0.175E-03 -.527E-04 -.347E-02
-.379E+02 -.284E+02 -.261E+04 0.380E+02 0.284E+02 0.260E+04 -.383E-01 -.483E-01 0.984E+00 -.131E-03 -.305E-03 -.360E-02
-.726E+01 0.204E+02 -.210E+03 0.593E+01 -.196E+02 0.201E+03 0.152E+01 -.160E+01 0.815E+01 -.906E-06 0.629E-05 0.344E-03
-.418E+02 -.686E+01 -.237E+03 0.446E+02 0.602E+01 0.231E+03 -.239E+01 0.455E+00 0.593E+01 0.438E-05 -.178E-04 0.304E-03
-.266E+02 0.377E+02 -.318E+03 0.329E+02 -.416E+02 0.321E+03 -.624E+01 0.391E+01 -.350E+01 0.540E-04 -.358E-04 0.363E-03
0.240E+02 -.900E+02 -.337E+03 -.245E+02 0.978E+02 0.341E+03 0.414E+00 -.765E+01 -.346E+01 0.724E-05 0.372E-04 0.369E-03
-.703E+02 -.205E+03 -.166E+04 0.528E+02 0.230E+03 0.167E+04 0.169E+02 -.238E+02 -.135E+01 0.406E-04 -.407E-04 0.205E-02
0.167E+03 -.564E+01 -.181E+04 -.195E+03 -.135E+02 0.178E+04 0.283E+02 0.193E+02 0.270E+02 0.338E-04 -.132E-03 0.208E-02
-.186E+03 0.247E+03 -.169E+04 0.209E+03 -.277E+03 0.172E+04 -.236E+02 0.300E+02 -.239E+02 -.130E-04 0.219E-04 0.207E-02
0.263E+03 0.483E+02 -.169E+04 -.311E+03 -.521E+02 0.170E+04 0.482E+02 0.300E+01 -.992E+01 0.303E-04 -.472E-04 0.213E-02
-.174E+03 -.588E+02 -.178E+04 0.178E+03 0.665E+02 0.179E+04 -.253E+01 -.722E+01 -.182E+02 0.383E-04 -.367E-04 0.208E-02
-----------------------------------------------------------------------------------------------
-.604E+02 -.164E+02 0.189E+02 -.455E-12 0.426E-13 0.659E-11 0.604E+02 0.164E+02 -.184E+02 0.179E-03 -.248E-03 -.475E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00085 6.36595 0.02067 0.001290 -0.002873 -0.002843
9.61785 8.76682 0.01678 0.001784 -0.001225 0.006403
8.23170 6.36687 0.02218 -0.000246 -0.001935 -0.011676
6.84377 8.76695 0.02922 0.001210 -0.001362 -0.004195
12.38551 3.96449 0.02135 0.003905 -0.000726 -0.001078
11.00273 1.56226 0.03138 0.001352 -0.000126 0.000201
9.61711 3.96464 0.02450 -0.000201 -0.001485 -0.009339
2.68741 1.56473 0.01953 -0.000140 0.001652 -0.006557
15.15932 8.76649 0.03391 0.003718 -0.001488 0.002652
13.77109 6.36773 0.01779 0.004120 -0.002195 -0.000750
12.38614 8.76623 0.02382 0.002788 0.000271 0.006567
5.45829 6.36665 0.01868 0.003239 -0.003352 -0.005517
8.23011 1.56263 0.02757 0.001186 0.002319 -0.002177
6.84625 3.96376 0.02222 -0.000344 0.001718 -0.002383
5.45921 1.56310 0.02523 0.001188 -0.000887 -0.005647
4.07235 3.96404 0.01606 0.002293 0.001462 -0.008255
12.38642 7.16073 2.31800 0.002577 -0.003179 -0.006933
11.00181 4.75688 2.31936 0.000295 -0.003797 -0.012647
9.61701 7.16392 2.31579 -0.004475 -0.001871 -0.007068
13.77210 4.75960 2.30668 0.003925 -0.002457 -0.002223
11.00212 9.56023 2.32397 0.000195 0.001248 -0.002651
4.07446 2.35967 2.31633 -0.008791 -0.001766 -0.021834
8.23347 9.56454 2.31565 -0.005556 -0.000692 -0.007493
12.39049 2.35537 2.32137 0.001212 0.003292 -0.000854
8.23084 4.75990 2.31514 -0.005846 0.002161 -0.001799
6.84210 7.16044 2.31775 0.002813 -0.001009 0.001159
5.45745 4.75816 2.30831 0.000077 0.003296 -0.006552
15.15959 7.15821 2.31983 0.003735 -0.000432 -0.001942
9.61837 2.35416 2.32302 0.001192 0.002998 -0.004013
13.77211 9.55974 2.32777 0.004507 -0.001919 -0.003532
6.84462 2.35795 2.32209 -0.001834 0.000188 -0.010535
16.54598 9.55248 2.33792 0.001632 -0.003084 -0.002104
5.45964 3.14990 4.57094 -0.002014 -0.002454 -0.020831
4.06744 5.55044 4.55461 0.006053 0.004634 0.012753
2.67954 3.14991 4.56896 -0.004297 0.000907 -0.004222
12.38195 5.54915 4.56832 0.000046 -0.001015 -0.009746
6.84544 0.75477 4.58666 0.001997 0.003542 -0.007331
11.00047 7.95501 4.58132 0.000713 -0.001515 -0.009779
4.07097 0.75674 4.58106 -0.001728 -0.006556 -0.007574
13.77228 7.96020 4.57820 -0.001243 -0.004199 -0.000131
9.61914 5.55142 4.56917 -0.021967 0.005601 0.019773
8.23993 3.14948 4.57287 -0.010174 0.006197 0.004967
6.84284 5.55346 4.56160 0.002196 -0.000063 0.034883
11.00161 3.14478 4.58199 -0.014317 0.014899 0.006381
8.22926 7.96729 4.56666 0.002534 -0.041972 0.033668
1.29751 0.75160 4.58723 -0.003336 -0.002993 -0.012079
5.45785 7.94471 4.59918 -0.000594 -0.017090 0.015763
9.61752 0.74961 4.59230 -0.003409 0.001002 -0.005256
6.84963 3.93278 6.84791 0.004068 -0.008826 -0.000132
5.45407 1.54102 6.88371 0.014643 0.015165 -0.021702
4.04835 3.92997 6.83320 0.022371 -0.023205 -0.028120
8.22913 1.54453 6.89076 -0.004040 0.007787 -0.015545
5.45128 6.33825 6.86579 -0.000273 -0.023803 0.022813
15.15127 8.75103 6.89427 -0.000474 -0.001399 -0.013964
13.75079 6.35491 6.84089 -0.006078 -0.004433 -0.007715
12.38224 8.75228 6.88655 -0.004921 0.006875 -0.017521
2.67694 1.54150 6.88352 0.001517 -0.005352 -0.020698
12.37544 3.94646 6.87699 -0.011715 -0.002317 -0.020017
10.99632 1.54595 6.89399 -0.010239 0.009400 -0.027457
9.61826 3.94618 6.88471 -0.032022 0.010825 0.034165
9.61381 8.75309 6.88068 -0.013927 -0.026384 -0.024738
8.24067 6.35885 6.84256 -0.013537 -0.036506 0.034253
6.84527 8.75334 6.88770 0.004370 -0.028665 -0.024202
10.99910 6.35174 6.87878 -0.020091 -0.011810 -0.022779
8.40749 3.47430 9.62434 0.185703 -0.780443 -1.110537
8.16514 5.29015 8.83573 0.408442 -0.392596 0.473950
5.51834 4.87770 9.61530 0.101117 0.006797 0.262727
4.73038 6.20708 9.59814 -0.092709 0.196306 0.218564
7.75955 5.40341 9.76266 -0.597747 1.159160 0.278696
4.75907 5.32804 9.18689 -0.095636 0.093602 -0.239316
8.59625 3.27652 10.55365 -0.810720 0.270121 1.072302
6.31933 4.46972 11.39584 0.109532 -0.785272 0.079303
7.75884 4.59572 11.20225 0.889105 0.413305 -0.797955
-----------------------------------------------------------------------------------
total drift: -0.000307 -0.000072 -0.002679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5537567978 eV
energy without entropy= -454.5528825338 energy(sigma->0) = -454.55346538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.202 7.778
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.203 7.792
65 1.188 0.684 0.381 2.253
66 1.095 0.649 0.316 2.060
67 1.156 0.653 0.351 2.161
68 1.181 0.633 0.356 2.170
69 0.148 0.639 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.152 0.629 0.000 0.781
72 0.154 0.626 0.000 0.780
73 0.526 0.663 0.097 1.286
--------------------------------------------------
tot 29.43 21.42 462.34 513.19
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): 6418.484
User time (sec): 5028.421
System time (sec): 1390.063
Elapsed time (sec): 6421.183
Maximum memory used (kb): 213540.
Average memory used (kb): N/A
Minor page faults: 148820
Major page faults: 0
Voluntary context switches: 3463