iterations/neb1_max2_image04_iter9_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 2024.09.27 02:55:49
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 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
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 5 2.77 8 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 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 2.78 26 2.80 27 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 16 2.77 3 2.77 12 2.78 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 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 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- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 21 2.77 24 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 29 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 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 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 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 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 20 2.77 27 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 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 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 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 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 47 2.77 29 2.77 30 2.77 23 2.78
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 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 35 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
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 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 41 2.77 45 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.69 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 66 2.74 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 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 0.664 0.235- 66 2.13 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.374 0.327- 71 1.25 66 1.95
66 0.457 0.559 0.300- 69 1.09 65 1.95 62 2.13 49 2.69 60 2.74
67 0.248 0.505 0.330- 70 1.01 68 1.59
68 0.103 0.646 0.329- 70 0.99 67 1.59
69 0.429 0.537 0.333- 66 1.09
70 0.151 0.550 0.317- 68 0.99 67 1.01
71 0.608 0.348 0.368- 65 1.25
72 0.326 0.479 0.392-
73 0.469 0.464 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660740860 0.663054670 0.000706810
0.410970020 0.913072930 0.000540480
0.410944200 0.663141320 0.000758560
0.160769010 0.913102760 0.000967970
0.910698070 0.412929360 0.000741660
0.911093460 0.162722090 0.001063540
0.661007790 0.412934060 0.000839780
0.160996570 0.162965840 0.000707530
0.910797920 0.913045210 0.001109720
0.910509270 0.663209190 0.000597670
0.660720420 0.912993230 0.000779760
0.160765600 0.663125550 0.000623560
0.660997830 0.162718740 0.000935350
0.411140340 0.412807900 0.000742890
0.411017610 0.162806590 0.000891260
0.160915080 0.412843910 0.000599630
0.744333940 0.745853220 0.079786640
0.744685790 0.495495170 0.079829460
0.494447560 0.746154990 0.079690130
0.994346190 0.495748000 0.079406280
0.494569750 0.995735270 0.079971070
0.244756210 0.245888100 0.079844330
0.244626390 0.996221570 0.079695720
0.995003440 0.245415280 0.079909150
0.494641700 0.495729210 0.079636540
0.244284950 0.745817280 0.079687240
0.244560790 0.495544780 0.079420630
0.994523730 0.745620710 0.079783350
0.744967690 0.245244580 0.079934520
0.744360790 0.995707130 0.080105030
0.494605740 0.245651530 0.079942280
0.994889040 0.995096080 0.080399790
0.328487330 0.328250520 0.157472070
0.077793120 0.578189450 0.156742950
0.077757850 0.328178080 0.157360770
0.827892320 0.578038240 0.157287140
0.578112770 0.078660540 0.157909340
0.577964850 0.828632320 0.157722480
0.327823910 0.078976810 0.157737680
0.827701740 0.829222480 0.157563850
0.578688970 0.578300070 0.157220540
0.579341380 0.328031410 0.157338030
0.328080460 0.578612200 0.156844130
0.828917390 0.327437330 0.157658930
0.327198790 0.830222740 0.157087510
0.077924190 0.078527960 0.157923460
0.078367390 0.827973570 0.158120790
0.828474170 0.078206620 0.158061090
0.412714500 0.409845610 0.235502720
0.411650500 0.160477930 0.237022730
0.160058120 0.410038550 0.235415920
0.661913730 0.160904870 0.237145180
0.161459070 0.661012040 0.235888330
0.910932910 0.911595350 0.237286370
0.909438230 0.662120220 0.235483260
0.661146580 0.911661950 0.237074320
0.161168320 0.160802940 0.237017130
0.910845170 0.411211720 0.236768490
0.911489590 0.161097490 0.237334200
0.662643350 0.411064950 0.236683980
0.411331780 0.912038180 0.236902530
0.411937730 0.663558570 0.234954520
0.161464310 0.912020110 0.237099160
0.661404630 0.661786860 0.236848110
0.566411990 0.373847960 0.326967330
0.457139960 0.558673530 0.299613270
0.248130090 0.504620330 0.330050480
0.102920960 0.645993200 0.329353800
0.428532550 0.537219510 0.333389400
0.150663300 0.549701150 0.316954370
0.608017790 0.348432380 0.367796030
0.325897790 0.479013750 0.392244000
0.468636770 0.463723720 0.395286660
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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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)
0.66074086 0.66305467 0.00070681
0.41097002 0.91307293 0.00054048
0.41094420 0.66314132 0.00075856
0.16076901 0.91310276 0.00096797
0.91069807 0.41292936 0.00074166
0.91109346 0.16272209 0.00106354
0.66100779 0.41293406 0.00083978
0.16099657 0.16296584 0.00070753
0.91079792 0.91304521 0.00110972
0.91050927 0.66320919 0.00059767
0.66072042 0.91299323 0.00077976
0.16076560 0.66312555 0.00062356
0.66099783 0.16271874 0.00093535
0.41114034 0.41280790 0.00074289
0.41101761 0.16280659 0.00089126
0.16091508 0.41284391 0.00059963
0.74433394 0.74585322 0.07978664
0.74468579 0.49549517 0.07982946
0.49444756 0.74615499 0.07969013
0.99434619 0.49574800 0.07940628
0.49456975 0.99573527 0.07997107
0.24475621 0.24588810 0.07984433
0.24462639 0.99622157 0.07969572
0.99500344 0.24541528 0.07990915
0.49464170 0.49572921 0.07963654
0.24428495 0.74581728 0.07968724
0.24456079 0.49554478 0.07942063
0.99452373 0.74562071 0.07978335
0.74496769 0.24524458 0.07993452
0.74436079 0.99570713 0.08010503
0.49460574 0.24565153 0.07994228
0.99488904 0.99509608 0.08039979
0.32848733 0.32825052 0.15747207
0.07779312 0.57818945 0.15674295
0.07775785 0.32817808 0.15736077
0.82789232 0.57803824 0.15728714
0.57811277 0.07866054 0.15790934
0.57796485 0.82863232 0.15772248
0.32782391 0.07897681 0.15773768
0.82770174 0.82922248 0.15756385
0.57868897 0.57830007 0.15722054
0.57934138 0.32803141 0.15733803
0.32808046 0.57861220 0.15684413
0.82891739 0.32743733 0.15765893
0.32719879 0.83022274 0.15708751
0.07792419 0.07852796 0.15792346
0.07836739 0.82797357 0.15812079
0.82847417 0.07820662 0.15806109
0.41271450 0.40984561 0.23550272
0.41165050 0.16047793 0.23702273
0.16005812 0.41003855 0.23541592
0.66191373 0.16090487 0.23714518
0.16145907 0.66101204 0.23588833
0.91093291 0.91159535 0.23728637
0.90943823 0.66212022 0.23548326
0.66114658 0.91166195 0.23707432
0.16116832 0.16080294 0.23701713
0.91084517 0.41121172 0.23676849
0.91148959 0.16109749 0.23733420
0.66264335 0.41106495 0.23668398
0.41133178 0.91203818 0.23690253
0.41193773 0.66355857 0.23495452
0.16146431 0.91202011 0.23709916
0.66140463 0.66178686 0.23684811
0.56641199 0.37384796 0.32696733
0.45713996 0.55867353 0.29961327
0.24813009 0.50462033 0.33005048
0.10292096 0.64599320 0.32935380
0.42853255 0.53721951 0.33338940
0.15066330 0.54970115 0.31695437
0.60801779 0.34843238 0.36779603
0.32589779 0.47901375 0.39224400
0.46863677 0.46372372 0.39528666
position of ions in cartesian coordinates (Angst):
11.00117693 6.36634350 0.02053454
9.61795637 8.76690290 0.01570225
8.23218695 6.36717547 0.02203800
6.84416843 8.76718931 0.02812186
12.38587032 3.96475625 0.02154701
11.00324271 1.56238206 0.03089840
9.61760549 3.96480137 0.02439763
2.68834553 1.56472243 0.02055545
15.15934410 8.76663675 0.03224004
13.77119061 6.36782713 0.01736376
12.38647199 8.76613766 0.02265391
5.45839468 6.36702405 0.01811592
8.23043917 1.56234989 0.02717417
6.84665097 3.96359005 0.02158275
5.45942074 1.56319339 0.02589325
4.07262842 3.96393580 0.01742070
12.38695450 7.16133678 2.31799435
11.00300832 4.75751487 2.31923838
9.61816231 7.16423424 2.31519050
13.77236949 4.75994243 2.30694398
11.00305260 9.56058836 2.32335249
4.07665552 2.36090352 2.31967039
8.23465161 9.56525759 2.31535291
12.39194966 2.35636372 2.32155356
8.23209216 4.75976201 2.31363358
6.84276267 7.16099170 2.31510654
5.45844802 4.75799120 2.30736088
15.15949450 7.15910433 2.31789877
9.61888231 2.35472474 2.32229062
13.77230462 9.56031817 2.32724435
6.84540059 2.35863209 2.32251607
16.54649867 9.55445115 2.33580784
5.46154587 3.15170929 4.57494348
4.06764824 5.55150700 4.55376079
2.68133190 3.15101375 4.57170995
12.38308402 5.55005516 4.56957082
6.84552854 0.75526203 4.58764723
11.00131895 7.95614332 4.58221850
4.07235448 0.75829871 4.58266010
13.77339812 7.96180976 4.57760991
9.62164311 5.55256913 4.56763593
8.24152474 3.14960550 4.57104930
6.84490217 5.55556605 4.55670031
11.00525548 3.14390142 4.58037222
8.22991740 7.97141379 4.56377109
1.29925337 0.75398906 4.58805745
5.45868066 7.94981830 4.59379037
9.61874379 0.75090370 4.59205594
6.84768221 3.93514751 6.84192209
5.45352871 1.54083467 6.88608205
4.04757602 3.93700003 6.83940034
8.23053857 1.54493395 6.88963952
5.45436698 6.34673111 6.85312499
15.15280350 8.75271586 6.89374143
13.75327945 6.35737134 6.84135673
12.38381690 8.75335532 6.88758086
2.67825978 1.54395527 6.88591935
12.37797956 3.94826426 6.87869576
10.99862868 1.54678340 6.89513100
9.62537746 3.94685505 6.87624054
9.61623108 8.75696771 6.88258995
8.24551512 6.37118171 6.82599556
6.84587553 8.75679421 6.88830252
11.00150804 6.35417057 6.88100892
8.35215961 3.58951477 9.49918964
8.16524280 5.36412419 8.70448821
5.54833033 4.84513043 9.58876259
4.72210470 6.20252717 9.56852235
7.72914607 5.15813264 9.68576627
4.71762912 5.27797556 9.20828900
8.67254893 3.34548615 10.68536186
6.26858419 4.59926792 11.39563436
7.76635733 4.45246014 11.48403098
--------------------------------------------------------------------------------------------------------
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 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4216446E+04 (-0.2537417E+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] -14365.647063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851110
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403940.49675824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.83709613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109660
eigenvalues EBANDS = 2484.43328952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.44633732 eV
energy without entropy = 4216.44743392 energy(sigma->0) = 4216.44670285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4318611E+04 (-0.3916087E+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] -14365.647063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851110
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403940.49675824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.83709613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00328590
eigenvalues EBANDS = -1834.18225025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.16481995 eV
energy without entropy = -102.16810585 energy(sigma->0) = -102.16591525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3231476E+03 (-0.3018189E+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] -14365.647063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851110
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403940.49675824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.83709613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00910983
eigenvalues EBANDS = -2157.33565192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.31239769 eV
energy without entropy = -425.32150752 energy(sigma->0) = -425.31543430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8739737E+01 (-0.8627870E+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] -14365.647063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006196 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851110
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403940.49675824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.83709613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063587
eigenvalues EBANDS = -2166.07691484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.05213457 eV
energy without entropy = -434.06277044 energy(sigma->0) = -434.05567986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2872955E+00 (-0.2865927E+00)
number of electron 674.0000009 magnetization 69.8643656
augmentation part 188.1768108 magnetization 53.6569136
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14365.647063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96815E+01 rms(broyden)= 0.96811E+01
rms(prec ) = 0.97621E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851110
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403940.49675824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.83709613
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065136
eigenvalues EBANDS = -2166.36422588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.33943012 eV
energy without entropy = -434.35008148 energy(sigma->0) = -434.34298057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9674
total energy-change (2. order) : 0.4350773E+02 (-0.1076871E+02)
number of electron 674.0000010 magnetization 67.7359649
augmentation part 200.1116235 magnetization 51.5914902
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.963552 electrons x Angstroem
Tr[quadrupol] -14352.303365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027161 eV
added-field ion interaction 8.131832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78102E+01 rms(broyden)= 0.78090E+01
rms(prec ) = 0.85867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
0.7515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75698561
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403086.40915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28957378
PAW double counting = 51802.57462983 -50094.43023708
entropy T*S EENTRO = 0.01600817
eigenvalues EBANDS = -2899.79288072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83170049 eV
energy without entropy = -390.84770867 energy(sigma->0) = -390.83703655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.4050681E+03 (-0.3856201E+02)
number of electron 674.0000009 magnetization 66.4295890
augmentation part 181.7397990 magnetization 47.0696129
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.677893 electrons x Angstroem
Tr[quadrupol] -14362.445589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.304599 eV
added-field ion interaction -295.448520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14925E+02 rms(broyden)= 0.14924E+02
rms(prec ) = 0.20349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5051
0.8859 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1056.89919574
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403891.85801059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03826977
PAW double counting = 54648.66965862 -52963.65400600
entropy T*S EENTRO = 0.01595966
eigenvalues EBANDS = -2162.17422326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -795.89978435 eV
energy without entropy = -795.91574401 energy(sigma->0) = -795.90510424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.3179794E+03 (-0.1007741E+02)
number of electron 674.0000010 magnetization 62.8750715
augmentation part 195.0515727 magnetization 52.1250392
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.161773 electrons x Angstroem
Tr[quadrupol] -14369.651044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039486 eV
added-field ion interaction 44.467484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83682E+01 rms(broyden)= 0.83677E+01
rms(prec ) = 0.94266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
1.2903 0.3326 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.08031338
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403737.58680034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.78290753
PAW double counting = 56240.54867920 -54576.46502957
entropy T*S EENTRO = -0.01055279
eigenvalues EBANDS = -2317.43324529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.92035619 eV
energy without entropy = -477.90980340 energy(sigma->0) = -477.91683859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.6219372E+02 (-0.7334508E+01)
number of electron 674.0000010 magnetization 59.6153719
augmentation part 200.3088234 magnetization 50.9689440
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.594591 electrons x Angstroem
Tr[quadrupol] -14345.397207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010343 eV
added-field ion interaction -22.758312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60253E+01 rms(broyden)= 0.60251E+01
rms(prec ) = 0.81689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
1.7788 0.6366 0.3153 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.88365998
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -402998.26607174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.52612233
PAW double counting = 59477.66975687 -57850.69930275
entropy T*S EENTRO = 0.00249558
eigenvalues EBANDS = -2897.00666538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72663339 eV
energy without entropy = -415.72912898 energy(sigma->0) = -415.72746525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10230
total energy-change (2. order) : 0.5042356E+02 (-0.2809388E+01)
number of electron 674.0000010 magnetization 57.4906775
augmentation part 200.0062555 magnetization 41.8587653
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.273869 electrons x Angstroem
Tr[quadrupol] -14373.425621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047473 eV
added-field ion interaction -37.355845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22992E+01 rms(broyden)= 0.22989E+01
rms(prec ) = 0.25342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.9867 0.5947 0.5947 0.3064 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.24899697
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403646.11060173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.17069065
PAW double counting = 60627.16738380 -59001.34634322
entropy T*S EENTRO = -0.02780725
eigenvalues EBANDS = -2188.56876707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.30307614 eV
energy without entropy = -365.27526889 energy(sigma->0) = -365.29380705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.1943889E+01 (-0.1289608E+01)
number of electron 674.0000010 magnetization 56.2186656
augmentation part 201.3662592 magnetization 40.9271399
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.080534 electrons x Angstroem
Tr[quadrupol] -14367.462540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 2.601908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18829E+01 rms(broyden)= 0.18823E+01
rms(prec ) = 0.20415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.0795 0.5908 0.5908 0.5493 0.3053 0.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25403334
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403485.91892828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83049981
PAW double counting = 61237.69515697 -59619.04654632
entropy T*S EENTRO = -0.01499816
eigenvalues EBANDS = -2379.20955398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.24696492 eV
energy without entropy = -367.23196676 energy(sigma->0) = -367.24196553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.2015024E+01 (-0.3739500E+00)
number of electron 674.0000010 magnetization 54.5803486
augmentation part 201.1186939 magnetization 37.9096416
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.438127 electrons x Angstroem
Tr[quadrupol] -14366.725004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005616 eV
added-field ion interaction 14.155135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15780E+01 rms(broyden)= 0.15779E+01
rms(prec ) = 0.18043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
2.1013 0.7129 0.7129 0.6092 0.1137 0.3200 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.80183445
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403484.87611334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.74776654
PAW double counting = 61359.82032012 -59741.13189296
entropy T*S EENTRO = 0.00019765
eigenvalues EBANDS = -2392.78747315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.26198898 eV
energy without entropy = -369.26218664 energy(sigma->0) = -369.26205487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.2375353E+01 (-0.2485540E+00)
number of electron 674.0000010 magnetization 53.0075863
augmentation part 200.8592482 magnetization 37.0466041
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.456416 electrons x Angstroem
Tr[quadrupol] -14363.612952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006094 eV
added-field ion interaction 12.022512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12403E+01 rms(broyden)= 0.12402E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.9758 0.8959 0.8959 0.5724 0.5724 0.1137 0.2993 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66873287
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403443.41500904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.01480286
PAW double counting = 61378.87022985 -59759.25234188
entropy T*S EENTRO = -0.00348202
eigenvalues EBANDS = -2433.68364601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.63734166 eV
energy without entropy = -371.63385964 energy(sigma->0) = -371.63618099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.5978547E+01 (-0.2186640E+00)
number of electron 674.0000010 magnetization 51.3906148
augmentation part 200.6441579 magnetization 35.6283383
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.399424 electrons x Angstroem
Tr[quadrupol] -14362.609467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004667 eV
added-field ion interaction 20.055069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12810E+01 rms(broyden)= 0.12809E+01
rms(prec ) = 0.13655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.8307 1.0519 1.0519 0.5948 0.5948 0.1137 0.3019 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.70271625
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403425.18122218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.01555929
PAW double counting = 61235.23619572 -59613.43481175
entropy T*S EENTRO = -0.00207154
eigenvalues EBANDS = -2464.11562642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.61588892 eV
energy without entropy = -377.61381738 energy(sigma->0) = -377.61519841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.2690041E+01 (-0.1219750E+00)
number of electron 674.0000010 magnetization 48.5237061
augmentation part 200.4597263 magnetization 33.1166205
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.466054 electrons x Angstroem
Tr[quadrupol] -14362.838922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006354 eV
added-field ion interaction 16.447946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91967E+00 rms(broyden)= 0.91965E+00
rms(prec ) = 0.95386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
1.7081 1.7081 0.9277 0.6157 0.6157 0.6557 0.1137 0.3026 0.3026 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.09390617
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403437.12922929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26718033
PAW double counting = 61118.85602055 -59495.42623867
entropy T*S EENTRO = -0.00563949
eigenvalues EBANDS = -2451.12530125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.30592996 eV
energy without entropy = -380.30029047 energy(sigma->0) = -380.30405013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.6232702E+01 (-0.1473635E+00)
number of electron 674.0000010 magnetization 46.7946392
augmentation part 200.3872563 magnetization 31.9735492
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.675577 electrons x Angstroem
Tr[quadrupol] -14361.905168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013352 eV
added-field ion interaction 17.795451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79952E+00 rms(broyden)= 0.79949E+00
rms(prec ) = 0.83808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.8256 1.8256 0.8133 0.8133 0.6200 0.6200 0.1137 0.4027 0.3148 0.2742
0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.43441334
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403426.96506219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.74700680
PAW double counting = 61164.40915052 -59541.78105423
entropy T*S EENTRO = -0.00676218
eigenvalues EBANDS = -2463.53969606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.53863231 eV
energy without entropy = -386.53187012 energy(sigma->0) = -386.53637825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.2677356E+01 (-0.5899120E-01)
number of electron 674.0000010 magnetization 43.8734118
augmentation part 200.3875953 magnetization 29.3995743
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.727571 electrons x Angstroem
Tr[quadrupol] -14361.764383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015486 eV
added-field ion interaction 34.360567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60820E+00 rms(broyden)= 0.60818E+00
rms(prec ) = 0.61976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
1.9601 1.9601 0.9386 0.9386 0.6225 0.6225 0.5803 0.1137 0.3134 0.2762
0.2762 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.99739553
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403414.55369441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.69279998
PAW double counting = 61177.22482816 -59555.08997076
entropy T*S EENTRO = -0.01155450
eigenvalues EBANDS = -2492.63916369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21598797 eV
energy without entropy = -389.20443347 energy(sigma->0) = -389.21213647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.4179408E+01 (-0.1024081E+00)
number of electron 674.0000010 magnetization 41.2547113
augmentation part 200.3887987 magnetization 27.9308512
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.704207 electrons x Angstroem
Tr[quadrupol] -14361.930743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014508 eV
added-field ion interaction 41.661458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59697E+00 rms(broyden)= 0.59696E+00
rms(prec ) = 0.61966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7676
2.1810 2.1810 1.0645 1.0645 0.5952 0.5952 0.5621 0.5621 0.1137 0.3051
0.3051 0.2439 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.29926477
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403410.30595874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.80110146
PAW double counting = 61122.52084419 -59500.33660225
entropy T*S EENTRO = -0.02060943
eigenvalues EBANDS = -2505.51680760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.39539589 eV
energy without entropy = -393.37478646 energy(sigma->0) = -393.38852608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.2655137E+01 (-0.7522645E-01)
number of electron 674.0000010 magnetization 37.3880301
augmentation part 200.3367747 magnetization 25.1047703
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.658016 electrons x Angstroem
Tr[quadrupol] -14362.555488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012667 eV
added-field ion interaction 40.892064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61192E+00 rms(broyden)= 0.61191E+00
rms(prec ) = 0.64004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
2.5633 2.5633 1.2458 1.2458 0.6033 0.6033 0.6163 0.6163 0.1137 0.3117
0.3117 0.2548 0.2038 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.53171217
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403422.63055687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.18686184
PAW double counting = 61053.48718817 -59430.78460723
entropy T*S EENTRO = -0.01868445
eigenvalues EBANDS = -2493.98581856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.05053323 eV
energy without entropy = -396.03184878 energy(sigma->0) = -396.04430508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.3720905E+01 (-0.1229140E+00)
number of electron 674.0000010 magnetization 32.8726378
augmentation part 200.2379863 magnetization 21.8650511
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.574815 electrons x Angstroem
Tr[quadrupol] -14363.753450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009666 eV
added-field ion interaction 34.006517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50169E+00 rms(broyden)= 0.50168E+00
rms(prec ) = 0.51474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
3.7141 2.3173 1.3728 1.3728 0.6127 0.6127 0.5993 0.5993 0.5668 0.1137
0.2981 0.2981 0.2585 0.2030 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.64916509
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403449.57805613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.67990506
PAW double counting = 60957.34521349 -59333.77682804
entropy T*S EENTRO = -0.01451554
eigenvalues EBANDS = -2462.23969337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.77143773 eV
energy without entropy = -399.75692219 energy(sigma->0) = -399.76659922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12418
total energy-change (2. order) :-0.4362611E+01 (-0.1420677E+00)
number of electron 674.0000010 magnetization 26.0436486
augmentation part 200.0437948 magnetization 16.5231321
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.438898 electrons x Angstroem
Tr[quadrupol] -14365.420055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005635 eV
added-field ion interaction 23.346566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44616E+00 rms(broyden)= 0.44615E+00
rms(prec ) = 0.45807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
4.9576 2.2835 1.5024 1.5024 0.7463 0.7463 0.6085 0.6085 0.5972 0.1137
0.3477 0.3017 0.3017 0.2511 0.2056 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.99324512
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403484.02265821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35004699
PAW double counting = 60886.49410292 -59262.29933686
entropy T*S EENTRO = -0.01285120
eigenvalues EBANDS = -2418.79996896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13404850 eV
energy without entropy = -404.12119730 energy(sigma->0) = -404.12976477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13308
total energy-change (2. order) :-0.4855450E+01 (-0.2395985E+00)
number of electron 674.0000010 magnetization 22.6537328
augmentation part 199.8671160 magnetization 16.0608652
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.128593 electrons x Angstroem
Tr[quadrupol] -14368.068014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction 5.689329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52081E+00 rms(broyden)= 0.52079E+00
rms(prec ) = 0.55569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
5.4380 2.3403 1.5394 1.5394 0.7709 0.7709 0.6072 0.6072 0.5873 0.1137
0.3599 0.3018 0.3018 0.2437 0.2199 0.2018 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34115999
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403525.51319912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37389134
PAW double counting = 60806.93752850 -59182.51362508
entropy T*S EENTRO = -0.02787240
eigenvalues EBANDS = -2360.75075302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98949808 eV
energy without entropy = -408.96162568 energy(sigma->0) = -408.98020728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.1152662E+01 (-0.4846326E-01)
number of electron 674.0000010 magnetization 22.5488508
augmentation part 199.8257409 magnetization 17.5020475
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.073571 electrons x Angstroem
Tr[quadrupol] -14369.728556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -1.937942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53319E+00 rms(broyden)= 0.53318E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
5.3973 2.3248 1.5337 1.5337 0.7753 0.7753 0.6072 0.6072 0.5889 0.1137
0.3728 0.3005 0.3005 0.2494 0.2494 0.2047 0.1972 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71421475
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403547.32604369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48842707
PAW double counting = 60751.21707798 -59126.62519284
entropy T*S EENTRO = -0.02786125
eigenvalues EBANDS = -2331.74615350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14215976 eV
energy without entropy = -410.11429851 energy(sigma->0) = -410.13287268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) : 0.2064272E+00 (-0.2383307E-02)
number of electron 674.0000010 magnetization 22.9142933
augmentation part 199.8242916 magnetization 17.9262612
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.083914 electrons x Angstroem
Tr[quadrupol] -14369.751254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -1.459293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52952E+00 rms(broyden)= 0.52952E+00
rms(prec ) = 0.58101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
5.3692 2.3135 1.5323 1.5323 0.7802 0.7802 0.6070 0.6070 0.5875 0.3313
0.1137 0.3792 0.2998 0.2998 0.2566 0.2566 0.2048 0.1973 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19281546
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403548.10580078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70377759
PAW double counting = 60749.31505623 -59124.72437923
entropy T*S EENTRO = -0.02779910
eigenvalues EBANDS = -2331.45277443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93573256 eV
energy without entropy = -409.90793346 energy(sigma->0) = -409.92646620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) : 0.1592297E+00 (-0.5731878E-03)
number of electron 674.0000010 magnetization 25.3825201
augmentation part 199.8305921 magnetization 20.1730074
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.074443 electrons x Angstroem
Tr[quadrupol] -14369.519836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -1.072473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52970E+00 rms(broyden)= 0.52970E+00
rms(prec ) = 0.59115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
5.5268 2.2433 1.7467 1.5096 1.5096 0.8369 0.8369 0.6055 0.6055 0.5744
0.4088 0.4088 0.1137 0.3179 0.3179 0.2908 0.2524 0.2053 0.1975 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57967968
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403545.21121425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85873061
PAW double counting = 60758.32587788 -59133.76698317
entropy T*S EENTRO = -0.02788028
eigenvalues EBANDS = -2334.69808508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77650290 eV
energy without entropy = -409.74862262 energy(sigma->0) = -409.76720948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14031
total energy-change (2. order) : 0.4717081E+00 (-0.1157727E-01)
number of electron 674.0000010 magnetization 27.5452351
augmentation part 199.8644518 magnetization 20.6931210
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.046150 electrons x Angstroem
Tr[quadrupol] -14368.548435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -0.527177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48880E+00 rms(broyden)= 0.48879E+00
rms(prec ) = 0.57142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
5.9274 2.8465 2.1652 1.5121 1.5121 0.8709 0.8709 0.6049 0.6049 0.5886
0.4638 0.4638 0.1137 0.3777 0.3008 0.3008 0.2844 0.2535 0.2053 0.1975
0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12507558
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403536.24107594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40048810
PAW double counting = 60810.31274000 -59185.84446220
entropy T*S EENTRO = -0.02481495
eigenvalues EBANDS = -2344.19611706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30479477 eV
energy without entropy = -409.27997982 energy(sigma->0) = -409.29652312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14473
total energy-change (2. order) : 0.1450977E+00 (-0.1159226E-01)
number of electron 674.0000010 magnetization 31.0187930
augmentation part 199.8701929 magnetization 22.8272373
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.030564 electrons x Angstroem
Tr[quadrupol] -14368.349180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.349130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43525E+00 rms(broyden)= 0.43524E+00
rms(prec ) = 0.47258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
6.1736 4.7921 2.0930 1.5640 1.5640 0.8949 0.8949 0.5980 0.5980 0.6274
0.6274 0.5819 0.1137 0.4068 0.3156 0.3027 0.3027 0.2543 0.2320 0.2052
0.1974 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30315723
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403539.75409995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68002317
PAW double counting = 60852.62272761 -59228.24769922
entropy T*S EENTRO = -0.01193429
eigenvalues EBANDS = -2340.91524335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15969709 eV
energy without entropy = -409.14776280 energy(sigma->0) = -409.15571899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14832
total energy-change (2. order) : 0.2317965E+00 (-0.1502547E-01)
number of electron 674.0000010 magnetization 33.4346842
augmentation part 199.8698330 magnetization 23.9755221
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.002069 electrons x Angstroem
Tr[quadrupol] -14367.624557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.023629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54613E+00 rms(broyden)= 0.54612E+00
rms(prec ) = 0.57343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
6.0401 5.4542 2.1021 1.5649 1.5649 0.9007 0.9007 0.5976 0.5976 0.6412
0.6412 0.5768 0.1137 0.4022 0.3177 0.3029 0.3029 0.2547 0.2322 0.2052
0.1974 0.1517 0.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67594310
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403535.68238479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18486618
PAW double counting = 60916.34810888 -59292.19981454
entropy T*S EENTRO = -0.00902325
eigenvalues EBANDS = -2345.40896785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92790056 eV
energy without entropy = -408.91887731 energy(sigma->0) = -408.92489281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12548
total energy-change (2. order) : 0.7038666E+00 (-0.5254390E-02)
number of electron 674.0000010 magnetization 24.5050299
augmentation part 199.8699449 magnetization 14.4606843
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.115304 electrons x Angstroem
Tr[quadrupol] -14367.023791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 7.509524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60274E+00 rms(broyden)= 0.60274E+00
rms(prec ) = 0.61389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
8.3730 1.7008 1.7008 1.9980 1.6705 1.6705 0.9266 0.9266 0.6004 0.6004
0.6549 0.6549 0.5223 0.4727 0.1137 0.3404 0.3028 0.3028 0.2571 0.2505
0.2053 0.1974 0.1956 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16144993
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403528.05755433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98346098
PAW double counting = 60950.50289248 -59326.39958878
entropy T*S EENTRO = -0.00680413
eigenvalues EBANDS = -2360.57126184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.22403398 eV
energy without entropy = -408.21722985 energy(sigma->0) = -408.22176594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16321
total energy-change (2. order) :-0.2119343E+01 (-0.7286646E-01)
number of electron 674.0000010 magnetization 18.0806293
augmentation part 199.8394751 magnetization 10.8815281
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.100775 electrons x Angstroem
Tr[quadrupol] -14370.715446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -3.857236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51110E+00 rms(broyden)= 0.51109E+00
rms(prec ) = 0.53314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
10.5211 2.0178 2.0178 1.9531 1.7953 1.7953 0.9676 0.9676 0.6025 0.6025
0.6581 0.6581 0.4674 0.4674 0.4281 0.1137 0.3217 0.3001 0.3001 0.2532
0.2532 0.2052 0.1974 0.1894 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79478120
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403568.86287213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66256265
PAW double counting = 60850.39170620 -59226.40213785
entropy T*S EENTRO = -0.02182873
eigenvalues EBANDS = -2308.06896031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34337727 eV
energy without entropy = -410.32154853 energy(sigma->0) = -410.33610102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15748
total energy-change (2. order) :-0.9171682E+00 (-0.3361786E-01)
number of electron 674.0000010 magnetization 10.4553115
augmentation part 199.8100075 magnetization 6.4661133
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.272578 electrons x Angstroem
Tr[quadrupol] -14373.367490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002174 eV
added-field ion interaction -7.179997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59186E+00 rms(broyden)= 0.59184E+00
rms(prec ) = 0.61751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
13.5735 2.1941 2.1941 1.9103 1.9103 1.8886 1.0018 1.0018 0.6885 0.6885
0.6026 0.6026 0.5164 0.4614 0.4614 0.1137 0.3644 0.3009 0.3009 0.2898
0.2529 0.2398 0.2052 0.1975 0.1884 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47014410
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403590.30890256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59193312
PAW double counting = 60803.10170952 -59179.48843432
entropy T*S EENTRO = -0.02359834
eigenvalues EBANDS = -2282.76676866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26054544 eV
energy without entropy = -411.23694709 energy(sigma->0) = -411.25267932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15383
total energy-change (2. order) :-0.1053774E+01 (-0.2721267E-01)
number of electron 674.0000010 magnetization 7.2669909
augmentation part 199.8273058 magnetization 5.8268817
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.377646 electrons x Angstroem
Tr[quadrupol] -14375.239739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004172 eV
added-field ion interaction -22.341825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47758E+00 rms(broyden)= 0.47756E+00
rms(prec ) = 0.50123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
14.5794 2.2287 2.2287 1.9036 1.9036 1.8855 0.9954 0.9954 0.6956 0.6956
0.6028 0.6028 0.5125 0.4512 0.4512 0.3798 0.1137 0.3060 0.2916 0.2916
0.2530 0.2421 0.2421 0.2052 0.1973 0.1856 0.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.30631701
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403599.44252554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32720794
PAW double counting = 60755.93840616 -59132.76511826
entropy T*S EENTRO = 0.01448514
eigenvalues EBANDS = -2257.85646318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31431903 eV
energy without entropy = -412.32880417 energy(sigma->0) = -412.31914741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12503
total energy-change (2. order) :-0.5495738E+00 (-0.4455455E-02)
number of electron 674.0000010 magnetization 6.7583278
augmentation part 199.8598182 magnetization 5.6864591
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.408447 electrons x Angstroem
Tr[quadrupol] -14375.507380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004881 eV
added-field ion interaction -30.257302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33686E+00 rms(broyden)= 0.33686E+00
rms(prec ) = 0.35856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
14.7902 2.2464 2.2464 1.8865 1.9002 1.9002 0.9879 0.9879 0.6943 0.6943
0.6022 0.6022 0.5005 0.4241 0.4241 0.3099 0.3099 0.1137 0.3773 0.2975
0.2942 0.2942 0.2529 0.2360 0.2052 0.1975 0.1879 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.39013173
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403598.60780780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68824300
PAW double counting = 60735.05284210 -59112.02120383
entropy T*S EENTRO = 0.01655958
eigenvalues EBANDS = -2250.54602930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86389281 eV
energy without entropy = -412.88045239 energy(sigma->0) = -412.86941267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.5934965E-01 (-0.6328400E-03)
number of electron 674.0000010 magnetization 6.7103837
augmentation part 199.8732605 magnetization 5.6993757
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.403197 electrons x Angstroem
Tr[quadrupol] -14375.193417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004756 eV
added-field ion interaction -33.477337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29303E+00 rms(broyden)= 0.29302E+00
rms(prec ) = 0.30758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
15.5609 2.3213 2.3213 1.9476 1.9476 1.8490 0.9772 0.9772 0.6998 0.6998
0.6003 0.6003 0.6748 0.6748 0.5172 0.5172 0.5117 0.1137 0.3622 0.3028
0.3028 0.2899 0.2527 0.2425 0.1527 0.2052 0.1973 0.2025 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.17022136
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403593.39729477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58934254
PAW double counting = 60735.41715606 -59112.45269059
entropy T*S EENTRO = 0.01433427
eigenvalues EBANDS = -2252.42768305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92324247 eV
energy without entropy = -412.93757674 energy(sigma->0) = -412.92802056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.1592414E+00 (-0.1776070E-02)
number of electron 674.0000010 magnetization 5.0030114
augmentation part 199.9050021 magnetization 4.0268852
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.408128 electrons x Angstroem
Tr[quadrupol] -14374.486687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction -35.104428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26373E+00 rms(broyden)= 0.26373E+00
rms(prec ) = 0.27573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
18.5367 2.2125 2.2125 2.1668 2.1668 1.7185 1.0228 1.0228 1.0152 1.0152
0.6053 0.6053 0.6441 0.6441 0.5627 0.5337 0.5337 0.1137 0.3745 0.3291
0.3035 0.3035 0.2758 0.2529 0.2425 0.2052 0.1974 0.1527 0.1870 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.54301398
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403576.93260372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35527312
PAW double counting = 60751.05511507 -59128.31618866
entropy T*S EENTRO = 0.01402772
eigenvalues EBANDS = -2266.96449307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08248386 eV
energy without entropy = -413.09651158 energy(sigma->0) = -413.08715976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12901
total energy-change (2. order) :-0.3143675E+00 (-0.3290097E-02)
number of electron 674.0000010 magnetization 3.4054345
augmentation part 199.9694817 magnetization 2.6469586
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.432937 electrons x Angstroem
Tr[quadrupol] -14374.301141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005483 eV
added-field ion interaction -37.238392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17900E+00 rms(broyden)= 0.17899E+00
rms(prec ) = 0.19168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
20.4714 2.3209 2.3209 2.1185 2.1185 1.4759 1.3280 1.3280 1.0032 1.0032
0.6024 0.6024 0.6264 0.6264 0.5688 0.5688 0.5511 0.5250 0.1137 0.3529
0.3025 0.3025 0.3024 0.2673 0.2533 0.2397 0.2052 0.1974 0.1527 0.1874
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.40843885
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403556.99380666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87257251
PAW double counting = 60759.58361668 -59137.25241320
entropy T*S EENTRO = 0.00773417
eigenvalues EBANDS = -2284.18636544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39685136 eV
energy without entropy = -413.40458554 energy(sigma->0) = -413.39942942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12204
total energy-change (2. order) :-0.1876729E+00 (-0.2133073E-02)
number of electron 674.0000010 magnetization 3.1651185
augmentation part 200.0262404 magnetization 2.6920689
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.420084 electrons x Angstroem
Tr[quadrupol] -14374.287908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005163 eV
added-field ion interaction -34.879469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13702E+00 rms(broyden)= 0.13702E+00
rms(prec ) = 0.14935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
20.5432 2.4183 2.4183 2.0110 2.0110 1.6244 1.6244 1.2579 0.9968 0.9968
0.6929 0.6929 0.6009 0.6009 0.5815 0.5815 0.5253 0.5253 0.1137 0.3574
0.3574 0.3050 0.3050 0.2869 0.2549 0.2521 0.2418 0.2052 0.1974 0.1527
0.1874 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.76768288
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403539.77422766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52506776
PAW double counting = 60760.34974702 -59138.30291619
entropy T*S EENTRO = 0.00294584
eigenvalues EBANDS = -2303.31619557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58452424 eV
energy without entropy = -413.58747008 energy(sigma->0) = -413.58550618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.9654807E-01 (-0.9469220E-03)
number of electron 674.0000010 magnetization 2.6760217
augmentation part 200.0608265 magnetization 2.2747828
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.374121 electrons x Angstroem
Tr[quadrupol] -14373.498702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004095 eV
added-field ion interaction -29.946950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92584E-01 rms(broyden)= 0.92580E-01
rms(prec ) = 0.97820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
21.0399 2.6482 2.6482 1.8928 1.8928 1.7139 1.7139 1.2154 1.0284 1.0284
0.7310 0.7310 0.6056 0.6056 0.5989 0.5989 0.5388 0.5388 0.4742 0.1137
0.3588 0.3259 0.3044 0.3044 0.2823 0.2563 0.2537 0.2397 0.2052 0.1974
0.1527 0.1874 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.70126948
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403514.92500510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30546633
PAW double counting = 60776.21721549 -59154.40453879
entropy T*S EENTRO = 0.00144523
eigenvalues EBANDS = -2332.74029666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68107231 eV
energy without entropy = -413.68251754 energy(sigma->0) = -413.68155405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.1795006E+00 (-0.8317201E-03)
number of electron 674.0000010 magnetization 1.8491804
augmentation part 200.0807237 magnetization 1.5489813
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.328778 electrons x Angstroem
Tr[quadrupol] -14372.855347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003162 eV
added-field ion interaction -25.336463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85280E-01 rms(broyden)= 0.85278E-01
rms(prec ) = 0.90450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
21.7459 2.8164 2.8164 1.8791 1.8791 1.7158 1.7158 1.3318 1.0268 1.0268
0.7869 0.7869 0.6049 0.6049 0.6465 0.6465 0.5379 0.5379 0.5323 0.1137
0.3700 0.3551 0.3049 0.3049 0.2896 0.2645 0.2530 0.2398 0.1527 0.2203
0.2052 0.1974 0.1874 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.31268942
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403493.52601545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03642943
PAW double counting = 60778.49531733 -59156.74787873
entropy T*S EENTRO = 0.00030446
eigenvalues EBANDS = -2358.59479106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86057289 eV
energy without entropy = -413.86087735 energy(sigma->0) = -413.86067437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.1020778E+00 (-0.9126545E-03)
number of electron 674.0000010 magnetization 1.0435836
augmentation part 200.0954044 magnetization 0.8993152
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.281915 electrons x Angstroem
Tr[quadrupol] -14372.199882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002325 eV
added-field ion interaction -20.883979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73699E-01 rms(broyden)= 0.73696E-01
rms(prec ) = 0.80098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
22.3599 2.8937 2.8937 1.8923 1.8923 1.7006 1.7006 1.6750 0.9847 0.9847
0.8240 0.8240 0.6987 0.6987 0.6046 0.6046 0.5340 0.5340 0.5559 0.4424
0.1137 0.3562 0.3110 0.3048 0.3048 0.2824 0.2556 0.2516 0.2408 0.2052
0.1974 0.1527 0.1874 0.1713 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.76601044
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403471.15704493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84514650
PAW double counting = 60770.35618644 -59148.56234492
entropy T*S EENTRO = -0.00106740
eigenvalues EBANDS = -2385.37290857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96265072 eV
energy without entropy = -413.96158332 energy(sigma->0) = -413.96229492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.7534298E-01 (-0.8766004E-03)
number of electron 674.0000010 magnetization 0.3962989
augmentation part 200.1027774 magnetization 0.4008361
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.241899 electrons x Angstroem
Tr[quadrupol] -14371.592048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -17.197913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61032E-01 rms(broyden)= 0.61030E-01
rms(prec ) = 0.70677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
22.7783 3.0977 3.0977 2.3058 1.9053 1.9053 1.6233 1.6233 0.8777 0.8777
0.8292 0.8292 0.8137 0.8137 0.6038 0.6038 0.6724 0.5384 0.5384 0.5299
0.1137 0.3702 0.3451 0.3057 0.3057 0.2945 0.2689 0.2530 0.2460 0.2411
0.2052 0.1974 0.1527 0.1874 0.1716 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.45268977
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403451.74366672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70202458
PAW double counting = 60760.12486207 -59138.24111651
entropy T*S EENTRO = -0.00132673
eigenvalues EBANDS = -2408.49483185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03799370 eV
energy without entropy = -414.03666697 energy(sigma->0) = -414.03755145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12122
total energy-change (2. order) :-0.1241000E+00 (-0.1586003E-02)
number of electron 674.0000010 magnetization 0.1283784
augmentation part 200.1136374 magnetization 0.2458670
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.173348 electrons x Angstroem
Tr[quadrupol] -14370.262954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction -11.289847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52290E-01 rms(broyden)= 0.52288E-01
rms(prec ) = 0.58386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
22.8733 3.2319 3.2319 2.6165 1.9144 1.9144 1.6043 1.6043 1.0907 0.9306
0.9306 0.8501 0.8501 0.6036 0.6036 0.6810 0.6810 0.5376 0.5376 0.5454
0.4788 0.1137 0.3626 0.3381 0.3058 0.3058 0.2924 0.2661 0.2534 0.2437
0.2410 0.2052 0.1974 0.1527 0.1874 0.1715 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36158810
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403417.90431201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.48914613
PAW double counting = 60756.14522783 -59134.16342939
entropy T*S EENTRO = -0.00081553
eigenvalues EBANDS = -2448.25287058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16209375 eV
energy without entropy = -414.16127821 energy(sigma->0) = -414.16182190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.1041405E+00 (-0.1187694E-02)
number of electron 674.0000010 magnetization -0.0245417
augmentation part 200.1227077 magnetization 0.1220984
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.107951 electrons x Angstroem
Tr[quadrupol] -14368.979229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -6.386445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42919E-01 rms(broyden)= 0.42917E-01
rms(prec ) = 0.45974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
22.9530 4.3306 2.7496 2.7496 1.9162 1.9162 1.5848 1.5848 1.5540 0.9697
0.9697 0.8531 0.8531 0.7073 0.7073 0.6039 0.6039 0.5364 0.5364 0.5983
0.5364 0.1137 0.3756 0.3609 0.3169 0.3045 0.3045 0.2900 0.2650 0.2533
0.2410 0.2410 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26552841
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403388.20203185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.31533601
PAW double counting = 60762.91190676 -59140.94846344
entropy T*S EENTRO = -0.00073251
eigenvalues EBANDS = -2482.77114929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26623421 eV
energy without entropy = -414.26550170 energy(sigma->0) = -414.26599004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12144
total energy-change (2. order) :-0.1019181E+00 (-0.1237928E-02)
number of electron 674.0000010 magnetization -0.0623458
augmentation part 200.1332323 magnetization 0.0696031
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.043015 electrons x Angstroem
Tr[quadrupol] -14367.628211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -1.774752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39693E-01 rms(broyden)= 0.39691E-01
rms(prec ) = 0.41676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
22.9545 5.4644 2.7584 2.7584 1.9116 1.9116 1.7355 1.6047 1.6047 0.8878
0.8878 0.9223 0.9223 0.7420 0.7420 0.6037 0.6037 0.6222 0.5361 0.5361
0.5463 0.5463 0.1137 0.3771 0.3464 0.3048 0.3048 0.3053 0.2849 0.2605
0.2532 0.2413 0.2413 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87750819
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403358.56333274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.14601216
PAW double counting = 60773.50452283 -59151.61161177
entropy T*S EENTRO = -0.00085491
eigenvalues EBANDS = -2516.88376778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36815232 eV
energy without entropy = -414.36729741 energy(sigma->0) = -414.36786735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.5303838E-01 (-0.5643286E-03)
number of electron 674.0000010 magnetization -0.0103069
augmentation part 200.1376603 magnetization 0.0897397
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019098 electrons x Angstroem
Tr[quadrupol] -14366.909421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.617021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31409E-01 rms(broyden)= 0.31408E-01
rms(prec ) = 0.33284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
22.8505 7.2003 2.8953 2.8953 1.9092 1.9092 1.8399 1.6262 1.6262 0.9186
0.9186 0.9255 0.8399 0.8399 0.7806 0.7806 0.6037 0.6037 0.5358 0.5358
0.6191 0.5661 0.1137 0.3974 0.3600 0.3190 0.3068 0.3068 0.2935 0.2767
0.2589 0.2534 0.2407 0.2407 0.2052 0.1974 0.1527 0.1874 0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03528288
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403344.46138712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06648204
PAW double counting = 60775.70433291 -59153.81790746
entropy T*S EENTRO = -0.00097153
eigenvalues EBANDS = -2532.11039412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42119070 eV
energy without entropy = -414.42021917 energy(sigma->0) = -414.42086686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11705
total energy-change (2. order) :-0.6558756E-01 (-0.5979393E-03)
number of electron 674.0000010 magnetization 0.0859928
augmentation part 200.1391507 magnetization 0.1307206
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.006416 electrons x Angstroem
Tr[quadrupol] -14366.256385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.188160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22438E-01 rms(broyden)= 0.22437E-01
rms(prec ) = 0.24779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
22.6610 8.7816 2.9449 2.9449 1.9089 1.9089 1.7252 1.7252 1.4237 1.4237
0.9085 0.9085 0.8406 0.8406 0.8512 0.6038 0.6038 0.6823 0.6823 0.5358
0.5358 0.5963 0.5346 0.1137 0.3772 0.3495 0.3142 0.3050 0.3050 0.2919
0.2683 0.2537 0.2491 0.2410 0.2410 0.2052 0.1974 0.1527 0.1874 0.1715
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46415353
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403333.65267999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.99137226
PAW double counting = 60776.29588378 -59154.40424572
entropy T*S EENTRO = -0.00107864
eigenvalues EBANDS = -2543.34355519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48677826 eV
energy without entropy = -414.48569962 energy(sigma->0) = -414.48641871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.4693359E-01 (-0.1380646E-03)
number of electron 674.0000010 magnetization 0.1038789
augmentation part 200.1351999 magnetization 0.1096119
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.005036 electrons x Angstroem
Tr[quadrupol] -14365.985105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.132647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17204E-01 rms(broyden)= 0.17204E-01
rms(prec ) = 0.19141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
22.5666 9.9630 3.0152 3.0152 1.9094 1.9094 1.9985 1.9985 1.4155 1.4155
0.9163 0.9163 0.8603 0.8603 0.8940 0.7010 0.7010 0.6039 0.6039 0.6564
0.5364 0.5364 0.5414 0.1137 0.4090 0.3689 0.3396 0.3147 0.3054 0.3054
0.2885 0.2659 0.2529 0.2499 0.2407 0.2407 0.2052 0.1974 0.1527 0.1874
0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51966693
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403330.40080366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.95321597
PAW double counting = 60777.65377145 -59155.75795441
entropy T*S EENTRO = -0.00118155
eigenvalues EBANDS = -2546.66379829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53371185 eV
energy without entropy = -414.53253030 energy(sigma->0) = -414.53331800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.4631116E-01 (-0.6728100E-04)
number of electron 674.0000010 magnetization 0.0600872
augmentation part 200.1305368 magnetization 0.0521580
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.013907 electrons x Angstroem
Tr[quadrupol] -14365.920934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.366314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12797E-01 rms(broyden)= 0.12797E-01
rms(prec ) = 0.14469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
22.5050 10.6021 3.1139 3.1139 1.9111 1.9111 2.0541 2.0541 1.4712 1.4712
0.8773 0.8773 0.9024 0.9024 0.8960 0.7501 0.7501 0.7589 0.6038 0.6038
0.5357 0.5357 0.5404 0.5404 0.1137 0.3886 0.3594 0.3284 0.3049 0.3049
0.3087 0.2880 0.2656 0.2533 0.2478 0.2408 0.2408 0.1527 0.2052 0.1974
0.1874 0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28599516
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403331.12971556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92437491
PAW double counting = 60778.04105803 -59156.14127803
entropy T*S EENTRO = -0.00116740
eigenvalues EBANDS = -2545.72266183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58002301 eV
energy without entropy = -414.57885561 energy(sigma->0) = -414.57963388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.2604490E-01 (-0.3685326E-04)
number of electron 674.0000010 magnetization 0.0226182
augmentation part 200.1275580 magnetization 0.0222490
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.030404 electrons x Angstroem
Tr[quadrupol] -14366.008029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.800865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85746E-02 rms(broyden)= 0.85738E-02
rms(prec ) = 0.95962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
22.5074 10.9277 3.1755 3.1755 1.9115 1.9115 2.0672 2.0672 1.4469 1.4469
1.1253 0.8830 0.8830 0.8462 0.8462 0.8648 0.8648 0.6037 0.6037 0.6675
0.6675 0.5360 0.5360 0.5213 0.4737 0.1137 0.3713 0.3543 0.3277 0.3056
0.3056 0.3026 0.2878 0.2655 0.2532 0.2477 0.2407 0.2407 0.2052 0.1974
0.1527 0.1874 0.1715 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85142306
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403334.19554783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91382227
PAW double counting = 60776.80039605 -59154.88945086
entropy T*S EENTRO = -0.00109857
eigenvalues EBANDS = -2542.24898373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60606792 eV
energy without entropy = -414.60496934 energy(sigma->0) = -414.60570172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1616902E-01 (-0.1974897E-04)
number of electron 674.0000010 magnetization -0.0376979
augmentation part 200.1258702 magnetization -0.0305251
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.042649 electrons x Angstroem
Tr[quadrupol] -14365.975218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.904866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69732E-02 rms(broyden)= 0.69726E-02
rms(prec ) = 0.78438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
22.9335 10.1690 2.6212 2.6212 1.7624 1.7624 1.8927 1.8927 1.4547 1.4547
1.0138 1.0138 0.8473 0.6870 0.6870 0.6485 0.6485 0.6480 0.5016 0.5016
0.4124 0.4033 0.3576 0.3500 0.1511 0.1677 0.1709 0.3057 0.1926 0.1996
0.2059 0.2215 0.2215 0.2944 0.2772 0.2772 0.2427 0.2427 0.2522 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74739523
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403336.74343123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.90813618
PAW double counting = 60776.07324299 -59154.15765188
entropy T*S EENTRO = -0.00105490
eigenvalues EBANDS = -2537.61224503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62223693 eV
energy without entropy = -414.62118203 energy(sigma->0) = -414.62188530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1073830E-01 (-0.2972519E-04)
number of electron 674.0000010 magnetization -0.0585294
augmentation part 200.1221228 magnetization -0.0412542
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.067931 electrons x Angstroem
Tr[quadrupol] -14366.069452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -6.045688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79657E-02 rms(broyden)= 0.79643E-02
rms(prec ) = 0.10201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
22.9807 10.5559 2.7227 2.7227 2.0747 2.0747 1.7828 1.7828 1.4392 1.4392
1.0322 1.0322 0.8995 0.6715 0.6715 0.6749 0.6749 0.6426 0.5082 0.5082
0.4718 0.4391 0.3794 0.3669 0.3405 0.1557 0.1706 0.1677 0.1949 0.1949
0.1961 0.2051 0.3098 0.2752 0.2752 0.2867 0.2568 0.2533 0.2443 0.2443
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60649158
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403342.41788689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91826770
PAW double counting = 60774.59478513 -59152.67329416
entropy T*S EENTRO = -0.00103650
eigenvalues EBANDS = -2528.82367380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63297523 eV
energy without entropy = -414.63193873 energy(sigma->0) = -414.63262973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9435
total energy-change (2. order) :-0.1066438E-01 (-0.8694976E-05)
number of electron 674.0000010 magnetization -0.0533854
augmentation part 200.1196775 magnetization -0.0331137
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.075874 electrons x Angstroem
Tr[quadrupol] -14366.070022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -7.431703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55172E-02 rms(broyden)= 0.55168E-02
rms(prec ) = 0.71255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
23.0581 11.3671 3.2557 2.6292 1.7717 1.7717 2.0454 2.0454 1.5597 1.5597
1.0395 0.9940 0.9940 0.6944 0.6944 0.7958 0.6791 0.6791 0.5726 0.5056
0.5056 0.4416 0.4416 0.1470 0.3638 0.3565 0.3413 0.1678 0.1705 0.1876
0.1876 0.1967 0.2053 0.3073 0.2867 0.2752 0.2752 0.2567 0.2371 0.2518
0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.22044296
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403344.16710557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91479123
PAW double counting = 60775.00974750 -59153.08784503
entropy T*S EENTRO = -0.00108837
eigenvalues EBANDS = -2525.69595403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64363961 eV
energy without entropy = -414.64255123 energy(sigma->0) = -414.64327681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8930
total energy-change (2. order) :-0.4893271E-02 (-0.6674302E-05)
number of electron 674.0000010 magnetization -0.0285770
augmentation part 200.1180343 magnetization -0.0119802
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.081782 electrons x Angstroem
Tr[quadrupol] -14366.097747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -8.254362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35139E-02 rms(broyden)= 0.35135E-02
rms(prec ) = 0.37044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
23.0297 11.7540 3.5588 2.5240 1.7605 1.7605 1.9273 1.9273 1.6981 1.6981
0.9398 0.9398 1.0126 0.9847 0.7213 0.7213 0.6810 0.6810 0.5818 0.5529
0.5150 0.5150 0.4318 0.1293 0.3755 0.3624 0.3524 0.1678 0.1710 0.1806
0.1806 0.3238 0.3073 0.1970 0.2054 0.2863 0.2718 0.2718 0.2365 0.2516
0.2447 0.2447 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39775666
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403345.76927216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91557459
PAW double counting = 60774.94703966 -59153.02361744
entropy T*S EENTRO = -0.00110341
eigenvalues EBANDS = -2523.27828247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64853288 eV
energy without entropy = -414.64742946 energy(sigma->0) = -414.64816507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7070
total energy-change (2. order) :-0.1070883E-02 (-0.1955305E-05)
number of electron 674.0000010 magnetization -0.0091469
augmentation part 200.1181074 magnetization 0.0009271
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.085051 electrons x Angstroem
Tr[quadrupol] -14366.111397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -8.584304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24082E-02 rms(broyden)= 0.24079E-02
rms(prec ) = 0.28686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
22.9769 11.8760 3.8946 2.4927 1.7839 1.7839 1.8786 1.8786 1.6534 1.5101
1.5101 1.0223 1.0223 1.0500 0.7040 0.7040 0.7300 0.6630 0.6630 0.6191
0.5464 0.5166 0.5166 0.3979 0.3754 0.3612 0.3526 0.1483 0.1765 0.1765
0.1707 0.1676 0.1967 0.2054 0.3154 0.3014 0.2880 0.2880 0.2714 0.2523
0.2439 0.2439 0.2452 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06779912
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403346.50369156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91701462
PAW double counting = 60774.62635066 -59152.70321345
entropy T*S EENTRO = -0.00111157
eigenvalues EBANDS = -2522.21612329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64960376 eV
energy without entropy = -414.64849219 energy(sigma->0) = -414.64923324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6735
total energy-change (2. order) :-0.6954444E-03 (-0.1379798E-05)
number of electron 674.0000010 magnetization -0.0101751
augmentation part 200.1183510 magnetization -0.0051014
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.088824 electrons x Angstroem
Tr[quadrupol] -14366.156048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -8.700138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25052E-02 rms(broyden)= 0.25049E-02
rms(prec ) = 0.34064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
16.0826 10.0757 3.8896 2.6903 1.8885 1.8885 1.8750 1.8750 1.8253 0.9493
0.9493 0.9386 0.9386 0.6533 0.6533 0.7159 0.7159 0.5692 0.5492 0.5492
0.4165 0.1534 0.1534 0.1673 0.1718 0.1857 0.1968 0.3639 0.3601 0.3443
0.3443 0.3174 0.3003 0.3003 0.2673 0.2547 0.2406 0.2406 0.2467 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95194547
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403347.53116386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91852497
PAW double counting = 60774.02520580 -59152.10049576
entropy T*S EENTRO = -0.00112179
eigenvalues EBANDS = -2521.07656574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65029920 eV
energy without entropy = -414.64917742 energy(sigma->0) = -414.64992528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6535
total energy-change (2. order) : 0.2428005E-04 (-0.8346176E-06)
number of electron 674.0000010 magnetization 0.0000888
augmentation part 200.1186662 magnetization 0.0047508
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.091162 electrons x Angstroem
Tr[quadrupol] -14366.193623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -8.929102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17809E-02 rms(broyden)= 0.17805E-02
rms(prec ) = 0.22247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
15.9265 11.3975 4.0944 2.7234 1.8999 1.8999 2.0269 1.7776 1.7776 1.1271
1.1271 0.8628 0.8628 0.7379 0.7379 0.6425 0.6425 0.6902 0.5540 0.5276
0.5117 0.1399 0.3931 0.1610 0.1668 0.1727 0.1802 0.1974 0.3612 0.3612
0.3408 0.3208 0.3024 0.3024 0.2936 0.2683 0.2539 0.2407 0.2407 0.2466
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72296982
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403348.30235270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.91932434
PAW double counting = 60773.54073763 -59151.61484775
entropy T*S EENTRO = -0.00110479
eigenvalues EBANDS = -2520.07837319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65027492 eV
energy without entropy = -414.64917014 energy(sigma->0) = -414.64990666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.9378138E-03 (-0.9652870E-06)
number of electron 674.0000010 magnetization -0.0016366
augmentation part 200.1183757 magnetization 0.0004317
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.093359 electrons x Angstroem
Tr[quadrupol] -14366.218651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -8.865750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17786E-02 rms(broyden)= 0.17783E-02
rms(prec ) = 0.23419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
16.4650 11.7581 4.2487 2.7039 1.9412 1.9412 1.9062 1.7712 1.7712 1.1668
1.1668 0.9825 0.9825 0.8761 0.6510 0.6510 0.7090 0.7090 0.5494 0.5494
0.5537 0.3953 0.1446 0.1626 0.1663 0.1729 0.1799 0.1975 0.3598 0.3598
0.3446 0.3229 0.3008 0.3008 0.3053 0.2270 0.2689 0.2561 0.2399 0.2486
0.2459 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.78630933
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403348.87254753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92030853
PAW double counting = 60773.49652995 -59151.56948285
entropy T*S EENTRO = -0.00112348
eigenvalues EBANDS = -2519.57457840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65121274 eV
energy without entropy = -414.65008926 energy(sigma->0) = -414.65083825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5951
total energy-change (2. order) :-0.2916648E-03 (-0.2906932E-06)
number of electron 674.0000010 magnetization -0.0096234
augmentation part 200.1182457 magnetization -0.0078146
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.094547 electrons x Angstroem
Tr[quadrupol] -14366.251040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -8.696520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10011E-02 rms(broyden)= 0.10006E-02
rms(prec ) = 0.13995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
16.4657 11.6894 4.4985 2.6955 1.9451 1.9451 1.9328 1.9328 1.7055 1.7055
1.1184 1.1184 0.8538 0.8538 0.7488 0.7488 0.6612 0.6612 0.5630 0.5630
0.5625 0.4787 0.3928 0.1427 0.3596 0.3596 0.3439 0.1599 0.1669 0.1728
0.1801 0.1975 0.3161 0.3061 0.3061 0.2940 0.2124 0.2687 0.2599 0.2405
0.2469 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95553272
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403349.32503903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92089047
PAW double counting = 60773.43533151 -59151.50849586
entropy T*S EENTRO = -0.00112204
eigenvalues EBANDS = -2519.29197388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65150440 eV
energy without entropy = -414.65038237 energy(sigma->0) = -414.65113039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.2490052E-03 (-0.3305096E-06)
number of electron 674.0000010 magnetization -0.0095894
augmentation part 200.1184264 magnetization -0.0067418
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.096365 electrons x Angstroem
Tr[quadrupol] -14366.296013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -8.576206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74080E-03 rms(broyden)= 0.74004E-03
rms(prec ) = 0.79090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
16.4653 11.7361 4.5826 2.7232 1.9559 1.9559 2.3705 1.7155 1.7155 1.7684
1.1430 1.1430 0.9553 0.9553 0.7597 0.7597 0.6197 0.6197 0.6034 0.5624
0.5624 0.5652 0.1327 0.3913 0.3682 0.3682 0.3669 0.1563 0.1673 0.1721
0.1825 0.1976 0.2111 0.3392 0.3238 0.3027 0.3027 0.2959 0.2687 0.2585
0.2404 0.2426 0.2453 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07583727
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403349.98583180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92143889
PAW double counting = 60773.20100102 -59151.27463645
entropy T*S EENTRO = -0.00111608
eigenvalues EBANDS = -2518.75181796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65175341 eV
energy without entropy = -414.65063733 energy(sigma->0) = -414.65138138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5854
total energy-change (2. order) :-0.1635840E-03 (-0.3785594E-06)
number of electron 674.0000010 magnetization -0.0081089
augmentation part 200.1185662 magnetization -0.0053905
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094354 electrons x Angstroem
Tr[quadrupol] -14366.556379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction -3.611438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27689E-02 rms(broyden)= 0.27686E-02
rms(prec ) = 0.40619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
13.3508 10.1733 4.5814 2.3651 2.3651 2.0643 2.0643 1.5158 1.5158 1.4490
0.7356 0.7356 0.7819 0.7819 0.7774 0.6685 0.6685 0.5446 0.5446 0.0364
0.5294 0.1524 0.3877 0.1672 0.1716 0.1858 0.3673 0.3505 0.2190 0.3317
0.3197 0.3121 0.3121 0.2874 0.3044 0.2670 0.2405 0.2420 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04061621
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.32789769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92179994
PAW double counting = 60773.15784487 -59151.23188325
entropy T*S EENTRO = -0.00110422
eigenvalues EBANDS = -2523.37466456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65191699 eV
energy without entropy = -414.65081278 energy(sigma->0) = -414.65154892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) : 0.2016873E-04 (-0.5877760E-07)
number of electron 674.0000010 magnetization -0.0082343
augmentation part 200.1185587 magnetization -0.0057658
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.093335 electrons x Angstroem
Tr[quadrupol] -14366.670451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -1.344650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29012E-02 rms(broyden)= 0.29010E-02
rms(prec ) = 0.43037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
13.3649 10.1926 4.5867 2.3869 2.3869 2.0520 2.0520 1.5264 1.5264 1.4455
0.8046 0.8046 0.8222 0.8222 0.7611 0.6549 0.6549 0.5162 0.5162 0.0146
0.5545 0.4178 0.1525 0.3530 0.3530 0.3638 0.3638 0.1671 0.1716 0.1859
0.2097 0.3150 0.3150 0.2974 0.3040 0.2665 0.2665 0.2388 0.2436 0.2436
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30740974
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.33187986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92186382
PAW double counting = 60773.20042532 -59151.27451534
entropy T*S EENTRO = -0.00110474
eigenvalues EBANDS = -2525.63746749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65189682 eV
energy without entropy = -414.65079208 energy(sigma->0) = -414.65152858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2293
total energy-change (2. order) : 0.2195788E-04 (-0.2010944E-08)
number of electron 674.0000010 magnetization -0.0065227
augmentation part 200.1185449 magnetization -0.0040545
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.093240 electrons x Angstroem
Tr[quadrupol] -14366.728164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -0.230508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24208E-02 rms(broyden)= 0.24206E-02
rms(prec ) = 0.35924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
13.3620 10.1785 4.6994 2.4402 2.4402 2.1444 2.1444 1.5243 1.5243 1.5036
0.9020 0.9020 0.8704 0.8704 0.7720 0.6037 0.6037 0.6214 0.6214 0.0567
0.5592 0.5161 0.4213 0.1523 0.1671 0.1716 0.3898 0.1864 0.2061 0.3708
0.3553 0.3330 0.3120 0.3061 0.3061 0.3002 0.2695 0.2579 0.2393 0.2444
0.2444 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42155268
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.35331327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92188612
PAW double counting = 60773.20656939 -59151.28069269
entropy T*S EENTRO = -0.00110710
eigenvalues EBANDS = -2526.73014169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65187487 eV
energy without entropy = -414.65076776 energy(sigma->0) = -414.65150583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5350
total energy-change (2. order) :-0.3542643E-04 (-0.1997777E-06)
number of electron 674.0000010 magnetization -0.0056517
augmentation part 200.1184292 magnetization -0.0036421
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.094849 electrons x Angstroem
Tr[quadrupol] -14366.765619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 0.331500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54191E-03 rms(broyden)= 0.54042E-03
rms(prec ) = 0.60276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
13.4224 10.1673 4.8010 2.5412 2.5412 2.1885 2.1885 1.5272 1.5272 1.5942
0.8981 0.8981 0.9333 0.9333 0.5993 0.5993 0.7753 0.6641 0.5850 0.5850
0.0469 0.5563 0.4287 0.1525 0.3965 0.1716 0.1671 0.1870 0.3781 0.3503
0.3503 0.2044 0.3133 0.3133 0.3087 0.3024 0.2854 0.2679 0.2361 0.2533
0.2448 0.2448 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98355189
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.51390602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92212175
PAW double counting = 60773.25121211 -59151.32557585
entropy T*S EENTRO = -0.00111784
eigenvalues EBANDS = -2527.13156804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65191029 eV
energy without entropy = -414.65079245 energy(sigma->0) = -414.65153768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4418
total energy-change (2. order) :-0.9852892E-04 (-0.1160575E-06)
number of electron 674.0000010 magnetization -0.0022260
augmentation part 200.1184083 magnetization -0.0005520
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.096001 electrons x Angstroem
Tr[quadrupol] -14366.788931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 0.621955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10732E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.15351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
13.5186 10.4651 5.0383 2.9567 2.5339 2.2039 2.2039 1.5267 1.5267 1.6316
0.9038 0.9038 0.9547 0.9547 0.8700 0.6115 0.6115 0.7449 0.5949 0.5949
0.0474 0.5504 0.5193 0.4348 0.1525 0.3951 0.3778 0.3526 0.3526 0.1671
0.1716 0.1810 0.1885 0.2086 0.3201 0.3055 0.3055 0.3010 0.2691 0.2586
0.2417 0.2417 0.2478 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27399962
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.65787304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92218744
PAW double counting = 60773.29303611 -59151.36789949
entropy T*S EENTRO = -0.00111824
eigenvalues EBANDS = -2527.27771293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65200882 eV
energy without entropy = -414.65089058 energy(sigma->0) = -414.65163608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4225
total energy-change (2. order) :-0.9371906E-04 (-0.1062121E-06)
number of electron 674.0000010 magnetization -0.0023491
augmentation part 200.1183554 magnetization -0.0014585
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.096978 electrons x Angstroem
Tr[quadrupol] -14366.797358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 0.628283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12364E-02 rms(broyden)= 0.12360E-02
rms(prec ) = 0.18276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
11.5815 8.3608 5.0895 2.7396 2.0291 2.0291 1.8179 1.2818 1.1500 0.9708
0.9708 0.7933 0.7933 0.8302 0.8302 0.6696 0.6443 0.5462 0.5462 0.0265
0.4338 0.4338 0.2956 0.2956 0.3684 0.3620 0.1672 0.1718 0.1878 0.1914
0.1914 0.3307 0.3186 0.3026 0.2715 0.2365 0.2465 0.2465 0.2508 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28032259
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.79934183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92235669
PAW double counting = 60773.35013832 -59151.42512778
entropy T*S EENTRO = -0.00111938
eigenvalues EBANDS = -2527.14270286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65210254 eV
energy without entropy = -414.65098316 energy(sigma->0) = -414.65172941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3031
total energy-change (2. order) :-0.4448652E-04 (-0.3492158E-07)
number of electron 674.0000010 magnetization -0.0021115
augmentation part 200.1183670 magnetization -0.0013007
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.097524 electrons x Angstroem
Tr[quadrupol] -14366.788513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 0.340847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98552E-03 rms(broyden)= 0.98499E-03
rms(prec ) = 0.14646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
11.5858 8.2097 5.7596 2.8205 2.0252 2.0252 1.8280 1.3995 1.1522 0.9915
0.9915 0.8636 0.8636 0.8176 0.8176 0.6699 0.6393 0.5697 0.5697 0.0267
0.5557 0.4210 0.4210 0.3045 0.3045 0.3595 0.3485 0.1672 0.1718 0.1815
0.1886 0.2002 0.3275 0.3185 0.3027 0.2702 0.2361 0.2582 0.2462 0.2462
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99288334
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.88247307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92234951
PAW double counting = 60773.35561821 -59151.43083176
entropy T*S EENTRO = -0.00111801
eigenvalues EBANDS = -2526.77194696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65214703 eV
energy without entropy = -414.65102901 energy(sigma->0) = -414.65177436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2863
total energy-change (2. order) :-0.1983062E-04 (-0.2480339E-07)
number of electron 674.0000010 magnetization -0.0009410
augmentation part 200.1183776 magnetization -0.0002182
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.097977 electrons x Angstroem
Tr[quadrupol] -14366.780121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction 0.050106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63010E-03 rms(broyden)= 0.62926E-03
rms(prec ) = 0.93031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
11.6000 7.9192 6.3248 2.8272 2.0137 2.0137 1.9124 1.5908 1.2030 0.9990
0.9990 0.9088 0.9088 0.8270 0.8270 0.7413 0.6606 0.5705 0.5705 0.5973
0.0247 0.5055 0.4396 0.3841 0.3597 0.2915 0.2915 0.1670 0.1717 0.1815
0.1886 0.3326 0.2000 0.3171 0.3027 0.2948 0.2736 0.2367 0.2605 0.2530
0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70214005
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403350.97501390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92245031
PAW double counting = 60773.32646746 -59151.40147993
entropy T*S EENTRO = -0.00111641
eigenvalues EBANDS = -2526.38898614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65216686 eV
energy without entropy = -414.65105045 energy(sigma->0) = -414.65179472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.1672404E-04 (-0.2928920E-07)
number of electron 674.0000010 magnetization -0.0013557
augmentation part 200.1183678 magnetization -0.0009698
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.098499 electrons x Angstroem
Tr[quadrupol] -14366.769712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -0.243509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57460E-03 rms(broyden)= 0.57369E-03
rms(prec ) = 0.85138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
11.7180 7.3866 7.3866 2.9037 2.0702 2.0702 2.0187 1.7291 1.1590 0.9822
0.9822 1.0607 0.8932 0.8932 0.8571 0.8571 0.6628 0.6176 0.6176 0.0247
0.5910 0.5483 0.4425 0.4099 0.3700 0.3700 0.2730 0.2730 0.1669 0.1717
0.1812 0.1887 0.3267 0.3228 0.2005 0.3029 0.2758 0.2730 0.2370 0.2468
0.2468 0.2529 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40852169
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403351.03887988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92251909
PAW double counting = 60773.31846322 -59151.39336618
entropy T*S EENTRO = -0.00111725
eigenvalues EBANDS = -2526.03169597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65218358 eV
energy without entropy = -414.65106633 energy(sigma->0) = -414.65181116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2983
total energy-change (2. order) :-0.1284614E-04 (-0.3170471E-07)
number of electron 674.0000010 magnetization -0.0004993
augmentation part 200.1183863 magnetization -0.0000812
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.098789 electrons x Angstroem
Tr[quadrupol] -14366.758306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -0.538972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23161E-03 rms(broyden)= 0.22933E-03
rms(prec ) = 0.32985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
11.7170 7.5147 7.5147 2.9389 2.2226 2.0193 2.0193 1.9204 1.1710 1.0746
1.0746 0.9582 0.9582 0.9365 0.9365 0.8279 0.6988 0.6988 0.0239 0.6258
0.5311 0.5311 0.5374 0.4182 0.3965 0.2736 0.2736 0.3588 0.3355 0.3355
0.1669 0.1717 0.1819 0.1888 0.2006 0.3254 0.3022 0.2369 0.2762 0.2727
0.2469 0.2469 0.2531 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11305694
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403351.07821010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92250979
PAW double counting = 60773.30276050 -59151.37759159
entropy T*S EENTRO = -0.00111548
eigenvalues EBANDS = -2525.69697818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65219643 eV
energy without entropy = -414.65108094 energy(sigma->0) = -414.65182460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2780
total energy-change (2. order) :-0.6153838E-05 (-0.2015840E-07)
number of electron 674.0000010 magnetization -0.0004993
augmentation part 200.1183863 magnetization -0.0000812
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.099020 electrons x Angstroem
Tr[quadrupol] -14366.745271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -0.835669 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81635842
Ewald energy TEWEN = 353432.21273839
-Hartree energ DENC = -403351.09835295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92251079
PAW double counting = 60773.30538992 -59151.38013347
entropy T*S EENTRO = -0.00111546
eigenvalues EBANDS = -2525.38023154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65220258 eV
energy without entropy = -414.65108712 energy(sigma->0) = -414.65183076
--------------------------------------------------------------------------------------------------------
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 -73.8815 2 -73.8701 3 -73.8761 4 -73.8857 5 -73.8804
6 -73.8835 7 -73.8801 8 -73.8820 9 -73.8896 10 -73.8706
11 -73.8809 12 -73.8684 13 -73.8859 14 -73.8800 15 -73.8859
16 -73.8758 17 -74.3942 18 -74.4075 19 -74.3888 20 -74.3949
21 -74.3919 22 -74.4029 23 -74.3852 24 -74.4116 25 -74.3969
26 -74.3942 27 -74.3987 28 -74.3920 29 -74.4070 30 -74.4014
31 -74.4008 32 -74.4044 33 -74.4108 34 -74.3914 35 -74.4220
36 -74.3980 37 -74.3918 38 -74.3841 39 -74.3961 40 -74.3967
41 -74.3956 42 -74.3929 43 -74.4017 44 -74.3944 45 -74.3794
46 -74.3974 47 -74.4237 48 -74.3868 49 -73.8853 50 -73.8675
51 -73.9143 52 -73.8823 53 -73.9486 54 -73.8513 55 -73.8940
56 -73.8846 57 -73.8814 58 -73.8785 59 -73.8790 60 -73.8887
61 -73.8899 62 -73.9538 63 -73.8610 64 -73.8802 65 -38.3195
66 -38.2637 67 -39.0291 68 -39.7445 69 -75.3004 70 -76.1564
71 -76.4750 72 -76.3850 73 -95.0546
E-fermi : -0.2302 XC(G=0): -5.1442 alpha+bet : -5.3850
Fermi energy: -0.2301737222
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3843 1.00000
2 -20.4679 1.00000
3 -20.2892 1.00000
4 -18.2832 1.00000
5 -11.7701 1.00000
6 -9.8277 1.00000
7 -8.5049 1.00000
8 -8.3795 1.00000
9 -8.2441 1.00000
10 -7.9899 1.00000
11 -7.9878 1.00000
12 -7.9850 1.00000
13 -7.9843 1.00000
14 -7.9793 1.00000
15 -7.9768 1.00000
16 -7.3764 1.00000
17 -7.3081 1.00000
18 -7.1771 1.00000
19 -7.0577 1.00000
20 -7.0552 1.00000
21 -7.0531 1.00000
22 -6.9175 1.00000
23 -6.9145 1.00000
24 -6.9136 1.00000
25 -6.9071 1.00000
26 -6.8969 1.00000
27 -6.8943 1.00000
28 -6.8930 1.00000
29 -6.8920 1.00000
30 -6.8824 1.00000
31 -6.4540 1.00000
32 -6.4525 1.00000
33 -6.4505 1.00000
34 -6.2817 1.00000
35 -6.1724 1.00000
36 -6.1546 1.00000
37 -6.1529 1.00000
38 -6.1507 1.00000
39 -6.1483 1.00000
40 -6.1463 1.00000
41 -6.1443 1.00000
42 -6.1416 1.00000
43 -6.1402 1.00000
44 -6.1394 1.00000
45 -6.1379 1.00000
46 -6.1346 1.00000
47 -6.1333 1.00000
48 -6.1296 1.00000
49 -6.1282 1.00000
50 -6.0522 1.00000
51 -6.0470 1.00000
52 -6.0441 1.00000
53 -5.9883 1.00000
54 -5.9844 1.00000
55 -5.9827 1.00000
56 -5.9799 1.00000
57 -5.9785 1.00000
58 -5.9745 1.00000
59 -5.8228 1.00000
60 -5.8029 1.00000
61 -5.7922 1.00000
62 -5.7877 1.00000
63 -5.7854 1.00000
64 -5.7789 1.00000
65 -5.6678 1.00000
66 -5.6651 1.00000
67 -5.6607 1.00000
68 -5.6594 1.00000
69 -5.6562 1.00000
70 -5.6548 1.00000
71 -5.5439 1.00000
72 -5.3505 1.00000
73 -5.3167 1.00000
74 -5.3141 1.00000
75 -5.3113 1.00000
76 -5.3095 1.00000
77 -5.3064 1.00000
78 -5.2739 1.00000
79 -5.2228 1.00000
80 -5.2144 1.00000
81 -5.1697 1.00000
82 -5.1652 1.00000
83 -5.1596 1.00000
84 -5.1505 1.00000
85 -5.1476 1.00000
86 -5.1458 1.00000
87 -5.1237 1.00000
88 -5.1131 1.00000
89 -5.1104 1.00000
90 -5.1067 1.00000
91 -5.1057 1.00000
92 -5.1056 1.00000
93 -5.0498 1.00000
94 -4.7172 1.00000
95 -4.7113 1.00000
96 -4.7071 1.00000
97 -4.6965 1.00000
98 -4.6948 1.00000
99 -4.6906 1.00000
100 -4.6517 1.00000
101 -4.6502 1.00000
102 -4.6455 1.00000
103 -4.6436 1.00000
104 -4.6405 1.00000
105 -4.6386 1.00000
106 -4.6372 1.00000
107 -4.6345 1.00000
108 -4.6342 1.00000
109 -4.6322 1.00000
110 -4.6271 1.00000
111 -4.6021 1.00000
112 -4.5165 1.00000
113 -4.5093 1.00000
114 -4.5059 1.00000
115 -4.5046 1.00000
116 -4.5033 1.00000
117 -4.5005 1.00000
118 -4.2812 1.00000
119 -4.2384 1.00000
120 -4.2211 1.00000
121 -4.2190 1.00000
122 -4.2165 1.00000
123 -4.2071 1.00000
124 -4.2027 1.00000
125 -4.2003 1.00000
126 -4.1951 1.00000
127 -4.1341 1.00000
128 -4.1326 1.00000
129 -4.1252 1.00000
130 -4.0904 1.00000
131 -4.0744 1.00000
132 -4.0689 1.00000
133 -4.0577 1.00000
134 -4.0550 1.00000
135 -4.0497 1.00000
136 -4.0478 1.00000
137 -3.9741 1.00000
138 -3.9193 1.00000
139 -3.9142 1.00000
140 -3.9134 1.00000
141 -3.9085 1.00000
142 -3.9042 1.00000
143 -3.8968 1.00000
144 -3.8930 1.00000
145 -3.8929 1.00000
146 -3.8354 1.00000
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148 -3.7795 1.00000
149 -3.6912 1.00000
150 -3.6842 1.00000
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152 -3.6735 1.00000
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154 -3.6698 1.00000
155 -3.5954 1.00000
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159 -3.4335 1.00000
160 -3.4278 1.00000
161 -3.4261 1.00000
162 -3.4232 1.00000
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164 -3.4151 1.00000
165 -3.3855 1.00000
166 -3.3217 1.00000
167 -3.3214 1.00000
168 -3.3176 1.00000
169 -3.3123 1.00000
170 -3.3077 1.00000
171 -3.3035 1.00000
172 -3.2919 1.00000
173 -3.2741 1.00000
174 -3.2565 1.00000
175 -3.2483 1.00000
176 -3.2439 1.00000
177 -3.2353 1.00000
178 -3.2331 1.00000
179 -3.2290 1.00000
180 -3.2280 1.00000
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183 -3.2190 1.00000
184 -3.2182 1.00000
185 -3.2160 1.00000
186 -3.2146 1.00000
187 -3.2115 1.00000
188 -3.2059 1.00000
189 -3.2045 1.00000
190 -3.1989 1.00000
191 -3.1969 1.00000
192 -3.1943 1.00000
193 -3.1642 1.00000
194 -3.1010 1.00000
195 -3.0925 1.00000
196 -3.0875 1.00000
197 -3.0822 1.00000
198 -3.0798 1.00000
199 -3.0622 1.00000
200 -3.0463 1.00000
201 -3.0281 1.00000
202 -3.0196 1.00000
203 -3.0145 1.00000
204 -3.0119 1.00000
205 -2.9932 1.00000
206 -2.9635 1.00000
207 -2.9464 1.00000
208 -2.9325 1.00000
209 -2.9220 1.00000
210 -2.9173 1.00000
211 -2.9041 1.00000
212 -2.8942 1.00000
213 -2.8913 1.00000
214 -2.8729 1.00000
215 -2.7477 1.00000
216 -2.5917 1.00000
217 -2.5265 1.00000
218 -2.5245 1.00000
219 -2.5161 1.00000
220 -2.5136 1.00000
221 -2.5121 1.00000
222 -2.5071 1.00000
223 -2.4791 1.00000
224 -2.4607 1.00000
225 -2.4573 1.00000
226 -2.4530 1.00000
227 -2.4528 1.00000
228 -2.4448 1.00000
229 -2.4005 1.00000
230 -2.3942 1.00000
231 -2.3885 1.00000
232 -2.3779 1.00000
233 -2.3377 1.00000
234 -2.3025 1.00000
235 -2.3000 1.00000
236 -2.2529 1.00000
237 -2.2473 1.00000
238 -2.2460 1.00000
239 -2.2412 1.00000
240 -2.2400 1.00000
241 -2.2353 1.00000
242 -2.1608 1.00000
243 -2.1577 1.00000
244 -2.1497 1.00000
245 -2.1450 1.00000
246 -2.1236 1.00000
247 -2.0395 1.00000
248 -1.8807 1.00000
249 -1.8689 1.00000
250 -1.8598 1.00000
251 -1.8573 1.00000
252 -1.8564 1.00000
253 -1.8505 1.00000
254 -1.8176 1.00000
255 -1.7985 1.00000
256 -1.7905 1.00000
257 -1.7822 1.00000
258 -1.7763 1.00000
259 -1.7728 1.00000
260 -1.7698 1.00000
261 -1.7678 1.00000
262 -1.7476 1.00000
263 -1.7438 1.00000
264 -1.7395 1.00000
265 -1.7370 1.00000
266 -1.7358 1.00000
267 -1.7291 1.00000
268 -1.5819 1.00000
269 -1.5755 1.00000
270 -1.5665 1.00000
271 -1.5626 1.00000
272 -1.5568 1.00000
273 -1.5554 1.00000
274 -1.5517 1.00000
275 -1.4977 1.00000
276 -1.4954 1.00000
277 -1.4905 1.00000
278 -1.4810 1.00000
279 -1.4686 1.00000
280 -1.4566 1.00000
281 -1.4443 1.00000
282 -1.4424 1.00000
283 -1.4401 1.00000
284 -1.4284 1.00000
285 -1.4183 1.00000
286 -1.4068 1.00000
287 -1.3759 1.00000
288 -1.3019 1.00000
289 -1.2936 1.00000
290 -1.2894 1.00000
291 -1.2839 1.00000
292 -1.2781 1.00000
293 -1.2734 1.00000
294 -1.2640 1.00000
295 -1.1754 1.00000
296 -1.1707 1.00000
297 -1.1676 1.00000
298 -0.9959 1.00000
299 -0.9855 1.00000
300 -0.9616 1.00000
301 -0.7709 1.00000
302 -0.7668 1.00000
303 -0.7629 1.00000
304 -0.7617 1.00000
305 -0.7591 1.00000
306 -0.7572 1.00000
307 -0.6983 1.00000
308 -0.6938 1.00000
309 -0.6133 1.00000
310 -0.5735 1.00000
311 -0.5671 1.00000
312 -0.5635 1.00000
313 -0.5593 1.00000
314 -0.5488 1.00000
315 -0.5080 1.00000
316 -0.4479 1.00000
317 -0.4394 1.00000
318 -0.4100 1.00000
319 -0.3632 1.00055
320 -0.3607 1.00070
321 -0.3589 1.00083
322 -0.2569 0.88809
323 -0.2431 0.71135
324 -0.2002 0.08024
325 -0.1985 0.06529
326 -0.1948 0.03770
327 -0.1925 0.02302
328 -0.1900 0.00927
329 -0.1875 -0.00265
330 -0.1842 -0.01474
331 -0.1835 -0.01688
332 -0.1823 -0.02023
333 -0.1743 -0.03339
334 -0.1720 -0.03481
335 -0.1657 -0.03488
336 -0.1283 -0.00708
337 -0.1277 -0.00681
338 -0.1242 -0.00534
339 0.0201 -0.00000
340 0.0278 -0.00000
341 0.0377 -0.00000
342 0.0431 -0.00000
343 0.0492 -0.00000
344 0.0501 -0.00000
345 0.0530 -0.00000
346 0.0564 -0.00000
347 0.0679 -0.00000
348 0.0721 -0.00000
349 0.0741 -0.00000
350 0.0756 -0.00000
351 0.0796 -0.00000
352 0.0815 -0.00000
353 0.1587 -0.00000
354 0.3546 -0.00000
355 0.3577 -0.00000
356 0.3598 -0.00000
357 0.3831 -0.00000
358 0.3841 -0.00000
359 0.3855 -0.00000
360 0.4419 -0.00000
361 0.6833 -0.00000
362 0.7225 -0.00000
363 0.7583 -0.00000
364 0.9916 -0.00000
365 1.8377 0.00000
366 1.8392 0.00000
367 1.8405 0.00000
368 1.8409 0.00000
369 1.8425 0.00000
370 1.8434 0.00000
371 2.0950 0.00000
372 2.1171 0.00000
373 2.1455 0.00000
374 2.1539 0.00000
375 2.1619 0.00000
376 2.1653 0.00000
377 2.1806 0.00000
378 2.2036 0.00000
379 2.2825 0.00000
380 2.3625 0.00000
381 2.3689 0.00000
382 2.3796 0.00000
383 2.3806 0.00000
384 2.3886 0.00000
385 2.4343 0.00000
386 2.5037 0.00000
387 2.5120 0.00000
388 2.5194 0.00000
389 2.8448 0.00000
390 2.8507 0.00000
391 2.8632 0.00000
392 3.3985 0.00000
393 3.4577 0.00000
394 3.4840 0.00000
395 3.5024 0.00000
396 3.5209 0.00000
397 3.5555 0.00000
398 4.0479 0.00000
399 4.1563 0.00000
400 4.4188 0.00000
401 4.4754 0.00000
402 4.4802 0.00000
403 4.5476 0.00000
404 4.5573 0.00000
405 4.7970 0.00000
406 5.0107 0.00000
407 5.2279 0.00000
408 5.3096 0.00000
409 5.3131 0.00000
410 5.3454 0.00000
411 5.3747 0.00000
412 5.3958 0.00000
413 5.4107 0.00000
414 5.5110 0.00000
415 5.7580 0.00000
416 5.7882 0.00000
417 5.7989 0.00000
418 5.8473 0.00000
419 5.8969 0.00000
420 5.9185 0.00000
421 5.9452 0.00000
422 5.9781 0.00000
423 6.1682 0.00000
424 6.2818 0.00000
425 6.3661 0.00000
426 6.3784 0.00000
427 6.3917 0.00000
428 6.4068 0.00000
429 6.4395 0.00000
430 6.5781 0.00000
431 6.6249 0.00000
432 6.6993 0.00000
433 6.7801 0.00000
434 6.7955 0.00000
435 6.8223 0.00000
436 6.8462 0.00000
437 6.9687 0.00000
438 7.0059 0.00000
439 7.1485 0.00000
440 7.1544 0.00000
441 7.1692 0.00000
442 7.1898 0.00000
443 7.2530 0.00000
444 7.3041 0.00000
445 7.3177 0.00000
446 7.3616 0.00000
447 7.3978 0.00000
448 7.4720 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.3842 1.00000
2 -20.4679 1.00000
3 -20.2891 1.00000
4 -18.2832 1.00000
5 -11.7700 1.00000
6 -9.5841 1.00000
7 -8.9054 1.00000
8 -8.4295 1.00000
9 -8.2924 1.00000
10 -8.2857 1.00000
11 -8.2683 1.00000
12 -8.1842 1.00000
13 -7.5872 1.00000
14 -7.4034 1.00000
15 -7.4004 1.00000
16 -7.2737 1.00000
17 -7.2348 1.00000
18 -7.0890 1.00000
19 -7.0731 1.00000
20 -7.0657 1.00000
21 -7.0565 1.00000
22 -7.0322 1.00000
23 -6.8864 1.00000
24 -6.8837 1.00000
25 -6.8305 1.00000
26 -6.7290 1.00000
27 -6.7280 1.00000
28 -6.6916 1.00000
29 -6.6624 1.00000
30 -6.6603 1.00000
31 -6.5611 1.00000
32 -6.5563 1.00000
33 -6.5254 1.00000
34 -6.4472 1.00000
35 -6.4446 1.00000
36 -6.4372 1.00000
37 -6.3393 1.00000
38 -6.3290 1.00000
39 -6.3264 1.00000
40 -6.3025 1.00000
41 -6.2981 1.00000
42 -6.2774 1.00000
43 -6.1930 1.00000
44 -6.1867 1.00000
45 -6.1774 1.00000
46 -6.1399 1.00000
47 -6.0861 1.00000
48 -6.0832 1.00000
49 -6.0169 1.00000
50 -6.0140 1.00000
51 -5.9911 1.00000
52 -5.9873 1.00000
53 -5.9678 1.00000
54 -5.9652 1.00000
55 -5.9527 1.00000
56 -5.9408 1.00000
57 -5.9284 1.00000
58 -5.9253 1.00000
59 -5.9202 1.00000
60 -5.9141 1.00000
61 -5.9100 1.00000
62 -5.9045 1.00000
63 -5.8348 1.00000
64 -5.8284 1.00000
65 -5.7580 1.00000
66 -5.7546 1.00000
67 -5.7011 1.00000
68 -5.6707 1.00000
69 -5.6628 1.00000
70 -5.5891 1.00000
71 -5.5833 1.00000
72 -5.5700 1.00000
73 -5.5666 1.00000
74 -5.5312 1.00000
75 -5.4986 1.00000
76 -5.4956 1.00000
77 -5.3846 1.00000
78 -5.3758 1.00000
79 -5.2868 1.00000
80 -5.2641 1.00000
81 -5.2395 1.00000
82 -5.1985 1.00000
83 -5.1963 1.00000
84 -5.1534 1.00000
85 -5.1368 1.00000
86 -5.0959 1.00000
87 -5.0491 1.00000
88 -5.0366 1.00000
89 -5.0256 1.00000
90 -5.0140 1.00000
91 -4.9811 1.00000
92 -4.9780 1.00000
93 -4.9589 1.00000
94 -4.9371 1.00000
95 -4.9072 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71816
E6 (eV) : -19.9464
E8 (eV) : -17.7718
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389015.42923388311.42088************ -429.37744 -170.18474 27.30820
Hartree399263.23085398738.35667************ -285.26447 -158.81094 42.22488
E(xc) -2989.02847 -2989.58640 -3007.38595 -0.62409 -0.15926 -0.11530
Local ************************806383.58701 696.22882 331.47790 -73.30810
n-local 309.90814 305.21384 244.30814 0.24772 1.76790 1.61463
augment 3335.43485 3337.75653 3449.22727 0.67690 -1.07954 -0.41012
Kinetic 9851.91814 9867.64683 10137.97424 19.71081 -4.33819 3.20604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66063 -39.58874 -26.40476 0.00026 -0.04111 0.05660
-------------------------------------------------------------------------------------
Total -72.09520 -67.46580 -10.45763 1.59850 -1.36797 0.57682
in kB -37.34943 -34.95113 -5.41765 0.82811 -0.70869 0.29883
external pressure = -25.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.566E+00 -.536E+01 0.107E+04 0.568E+00 0.536E+01 -.107E+04 0.150E-02 -.311E-02 -.336E+00 0.644E-03 -.695E-03 -.380E-02
0.152E+01 0.745E+00 0.108E+04 -.152E+01 -.750E+00 -.108E+04 -.570E-02 0.142E-01 -.319E+00 0.381E-03 -.166E-03 -.365E-02
0.243E+01 -.484E+01 0.107E+04 -.243E+01 0.483E+01 -.107E+04 0.117E-01 0.331E-03 -.348E+00 0.252E-03 -.735E-03 -.369E-02
-.262E+01 0.355E+01 0.106E+04 0.262E+01 -.355E+01 -.106E+04 0.927E-02 0.711E-02 -.397E+00 0.207E-04 0.852E-03 -.366E-02
-.224E+00 0.430E+00 0.106E+04 0.200E+00 -.452E+00 -.106E+04 0.293E-01 0.223E-01 -.422E+00 -.213E-03 0.207E-03 -.351E-02
-.819E+00 0.518E+01 0.107E+04 0.772E+00 -.519E+01 -.107E+04 0.446E-01 0.304E-02 -.417E+00 -.200E-03 0.822E-03 -.355E-02
0.725E-01 -.256E+01 0.105E+04 -.689E-01 0.246E+01 -.105E+04 -.166E-02 0.924E-01 -.504E+00 0.527E-03 0.128E-03 -.386E-02
0.878E+01 0.169E+02 -.747E+03 -.874E+01 -.169E+02 0.746E+03 -.567E-01 0.392E-03 0.263E+00 0.130E-03 0.235E-03 -.386E-02
0.139E+02 -.513E+01 -.733E+03 -.140E+02 0.512E+01 0.732E+03 0.268E-01 0.135E-01 0.380E+00 0.337E-04 -.502E-03 -.382E-02
0.893E+01 0.931E+01 -.764E+03 -.896E+01 -.930E+01 0.764E+03 0.483E-01 -.288E-02 0.394E+00 0.138E-03 0.241E-03 -.408E-02
0.264E+01 -.387E+01 -.764E+03 -.266E+01 0.383E+01 0.764E+03 0.283E-01 0.376E-01 0.423E+00 -.243E-03 -.996E-04 -.373E-02
0.257E+01 0.133E+02 -.779E+03 -.255E+01 -.133E+02 0.779E+03 -.147E-01 0.146E-01 0.369E+00 -.221E-03 0.287E-03 -.334E-02
-.389E+01 -.565E+01 -.781E+03 0.388E+01 0.564E+01 0.781E+03 0.105E-01 0.932E-02 0.404E+00 -.247E-03 -.336E-03 -.361E-02
0.232E+01 0.605E+01 -.781E+03 -.232E+01 -.607E+01 0.781E+03 0.142E-02 0.167E-01 0.391E+00 0.165E-03 0.870E-04 -.385E-02
0.702E+01 -.597E+01 -.773E+03 -.700E+01 0.604E+01 0.773E+03 -.206E-01 -.753E-01 0.406E+00 -.397E-03 -.286E-03 -.327E-02
-.150E+02 -.705E+01 -.747E+03 0.151E+02 0.704E+01 0.747E+03 -.165E-01 0.184E-01 0.378E+00 -.194E-03 -.479E-04 -.388E-02
-.780E+01 0.135E+02 -.743E+03 0.789E+01 -.135E+02 0.743E+03 -.102E+00 0.255E-01 0.461E+00 -.108E-03 0.542E-03 -.368E-02
-.227E+01 -.762E+01 -.720E+03 0.225E+01 0.763E+01 0.720E+03 0.196E-01 -.208E-01 0.313E+00 0.405E-03 -.390E-03 -.409E-02
-.886E+01 0.509E+01 -.771E+03 0.885E+01 -.516E+01 0.771E+03 -.883E-02 0.965E-01 0.412E+00 -.163E-03 0.500E-03 -.388E-02
-.657E+01 -.151E+02 -.755E+03 0.657E+01 0.151E+02 0.755E+03 0.551E-02 -.769E-01 0.416E+00 0.370E-03 -.547E-03 -.400E-02
-.184E+01 -.121E+01 -.786E+03 0.182E+01 0.121E+01 0.786E+03 0.203E-01 -.906E-02 0.374E+00 0.268E-03 0.265E-03 -.396E-02
0.368E+01 -.184E+02 -.774E+03 -.368E+01 0.183E+02 0.773E+03 0.481E-02 0.910E-01 0.203E+00 0.270E-03 -.421E-03 -.375E-02
-.291E+01 0.588E+01 -.783E+03 0.292E+01 -.587E+01 0.783E+03 -.202E-01 -.293E-02 0.375E+00 -.215E-03 0.474E-03 -.342E-02
0.943E+01 0.564E+02 -.243E+04 -.938E+01 -.569E+02 0.243E+04 -.338E-01 0.531E+00 0.136E+01 0.235E-03 -.654E-04 -.160E-02
0.245E+02 0.571E+02 -.260E+04 -.245E+02 -.573E+02 0.260E+04 0.129E-01 0.202E+00 0.976E+00 0.321E-03 0.890E-04 -.138E-02
0.652E+02 0.563E+02 -.250E+04 -.658E+02 -.572E+02 0.250E+04 0.564E+00 0.868E+00 0.225E+01 0.205E-03 0.876E-04 -.159E-02
-.931E+01 0.638E+02 -.258E+04 0.933E+01 -.639E+02 0.258E+04 -.235E-01 0.879E-01 0.868E+00 -.276E-03 0.208E-03 -.128E-02
0.197E+02 -.798E+02 -.246E+04 -.194E+02 0.806E+02 0.245E+04 -.351E+00 -.882E+00 0.234E+01 0.574E-04 -.340E-03 -.142E-02
0.120E+02 -.243E+02 -.262E+04 -.121E+02 0.244E+02 0.262E+04 0.670E-01 -.868E-01 0.894E+00 -.439E-03 -.445E-04 -.104E-02
0.518E+02 -.276E+02 -.257E+04 -.522E+02 0.279E+02 0.256E+04 0.401E+00 -.238E+00 0.124E+01 -.232E-03 0.188E-04 -.135E-02
0.860E+01 0.657E+01 -.264E+04 -.863E+01 -.654E+01 0.264E+04 0.199E-01 -.206E-01 0.973E+00 -.600E-04 -.669E-04 -.126E-02
0.108E+02 0.172E+02 -.264E+04 -.108E+02 -.173E+02 0.264E+04 0.518E-01 0.118E+00 0.965E+00 0.319E-03 0.756E-04 -.140E-02
-.126E+01 0.119E+02 -.261E+04 0.115E+01 -.119E+02 0.261E+04 0.970E-01 0.195E-01 0.994E+00 -.140E-03 0.463E-03 -.154E-02
-.265E+02 0.185E+02 -.263E+04 0.265E+02 -.186E+02 0.263E+04 -.216E-03 0.499E-01 0.944E+00 -.368E-03 0.231E-03 -.132E-02
-.735E+02 0.216E+02 -.252E+04 0.737E+02 -.218E+02 0.252E+04 -.247E+00 0.184E+00 0.709E+00 -.305E-03 0.335E-03 -.155E-02
-.133E+02 -.230E+02 -.263E+04 0.134E+02 0.230E+02 0.263E+04 -.450E-01 -.578E-01 0.973E+00 0.287E-03 -.326E-03 -.142E-02
-.427E+02 -.784E+02 -.247E+04 0.430E+02 0.783E+02 0.247E+04 -.319E+00 -.413E-01 0.395E+00 0.318E-03 -.376E-03 -.164E-02
-.686E+01 -.509E+02 -.262E+04 0.692E+01 0.510E+02 0.262E+04 -.556E-01 -.173E+00 0.978E+00 0.212E-03 -.280E-03 -.120E-02
-.352E+02 -.285E+02 -.261E+04 0.352E+02 0.286E+02 0.261E+04 -.532E-01 -.536E-01 0.992E+00 -.141E-03 -.257E-04 -.149E-02
-.120E+02 0.312E+02 -.239E+03 0.119E+02 -.310E+02 0.240E+03 0.551E+00 -.342E+00 0.275E+01 -.787E-05 -.242E-05 -.752E-05
-.368E+02 -.245E+02 -.252E+03 0.386E+02 0.254E+02 0.250E+03 -.162E+01 -.752E+00 0.404E+01 0.144E-04 -.123E-04 -.452E-04
-.280E+02 0.342E+02 -.311E+03 0.333E+02 -.368E+02 0.314E+03 -.596E+01 0.329E+01 -.270E+01 0.329E-04 -.240E-04 0.932E-05
0.202E+02 -.899E+02 -.331E+03 -.204E+02 0.965E+02 0.334E+03 0.136E+00 -.726E+01 -.274E+01 -.201E-05 0.901E-05 0.525E-05
-.640E+02 -.157E+03 -.167E+04 0.462E+02 0.159E+03 0.168E+04 0.175E+02 -.156E+01 -.109E+02 -.732E-04 -.172E-03 -.775E-04
0.166E+03 -.413E+01 -.181E+04 -.194E+03 -.163E+02 0.179E+04 0.296E+02 0.208E+02 0.219E+02 0.181E-05 -.902E-04 -.110E-04
-.204E+03 0.233E+03 -.164E+04 0.228E+03 -.256E+03 0.165E+04 -.263E+02 0.228E+02 -.340E+01 -.189E-03 0.130E-03 -.844E-07
0.252E+03 -.904E-01 -.166E+04 -.295E+03 0.522E+01 0.166E+04 0.449E+02 -.660E+01 0.120E+01 0.153E-03 -.783E-04 0.147E-03
-.143E+03 -.456E+02 -.175E+04 0.146E+03 0.524E+02 0.176E+04 -.292E+01 -.612E+01 -.164E+02 -.626E-04 -.844E-04 0.222E-03
-----------------------------------------------------------------------------------------------
-.558E+02 -.247E+02 0.525E+01 -.256E-12 -.256E-12 -.225E-10 0.558E+02 0.247E+02 -.508E+01 -.160E-03 -.338E-03 -.160E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00118 6.36634 0.02053 0.002639 -0.004098 -0.003607
9.61796 8.76690 0.01570 0.005824 -0.002069 0.006460
8.23219 6.36718 0.02204 -0.001569 -0.002515 -0.019324
6.84417 8.76719 0.02812 -0.000474 -0.002182 -0.007170
12.38587 3.96476 0.02155 0.006179 -0.002699 -0.003642
11.00324 1.56238 0.03090 0.001974 0.000067 0.000009
9.61761 3.96480 0.02440 -0.001678 -0.002585 -0.012992
2.68835 1.56472 0.02056 -0.002236 0.007749 -0.002876
15.15934 8.76664 0.03224 0.003595 -0.002379 0.000335
13.77119 6.36783 0.01736 0.004453 -0.002544 -0.003768
12.38647 8.76614 0.02265 0.002777 -0.000298 0.007703
5.45839 6.36702 0.01812 0.002589 -0.006156 -0.011209
8.23044 1.56235 0.02717 0.001275 0.002141 -0.002744
6.84665 3.96359 0.02158 -0.002962 0.001147 -0.004162
5.45942 1.56319 0.02589 0.002402 -0.001073 -0.005136
4.07263 3.96394 0.01742 0.003733 0.000882 -0.014384
12.38695 7.16134 2.31799 0.001930 -0.003297 -0.003847
11.00301 4.75751 2.31924 -0.001217 -0.000790 -0.013453
9.61816 7.16423 2.31519 -0.005107 0.003179 -0.003108
13.77237 4.75994 2.30694 0.009613 0.002368 0.005982
11.00305 9.56059 2.32335 -0.003783 0.000471 0.005026
4.07666 2.36090 2.31967 -0.007983 -0.005550 -0.021844
8.23465 9.56526 2.31535 -0.001345 0.008689 -0.012417
12.39195 2.35636 2.32155 0.004416 0.004196 0.003997
8.23209 4.75976 2.31363 -0.002507 0.004561 -0.006180
6.84276 7.16099 2.31511 0.004042 0.003377 -0.000105
5.45845 4.75799 2.30736 -0.004894 0.008571 -0.000083
15.15949 7.15910 2.31790 0.005288 -0.004540 0.001091
9.61888 2.35472 2.32229 -0.000037 0.002184 -0.003785
13.77230 9.56032 2.32724 0.005485 0.000626 -0.003911
6.84540 2.35863 2.32252 -0.002978 -0.002395 -0.007719
16.54650 9.55445 2.33581 0.002517 -0.005494 0.002226
5.46155 3.15171 4.57494 -0.017250 -0.000031 -0.039071
4.06765 5.55151 4.55376 0.011556 0.006702 -0.001212
2.68133 3.15101 4.57171 0.016176 0.007344 0.007261
12.38308 5.55006 4.56957 0.001305 0.001879 -0.012486
6.84553 0.75526 4.58765 0.005633 0.007283 -0.011525
11.00132 7.95614 4.58222 0.001264 0.000836 -0.015781
4.07235 0.75830 4.58266 -0.001510 -0.005690 -0.015979
13.77340 7.96181 4.57761 -0.002210 -0.009056 -0.002855
9.62164 5.55257 4.56764 -0.012042 0.001944 -0.005183
8.24152 3.14961 4.57105 -0.013244 0.012737 0.010468
6.84490 5.55557 4.55670 -0.003005 -0.008054 0.021890
11.00526 3.14390 4.58037 -0.020551 0.025110 0.002564
8.22992 7.97141 4.56377 0.005545 -0.030732 0.011707
1.29925 0.75399 4.58806 0.000728 -0.004909 -0.019424
5.45868 7.94982 4.59379 0.000874 -0.019595 0.003800
9.61874 0.75090 4.59206 -0.008075 0.005000 -0.008768
6.84768 3.93515 6.84192 0.020578 0.006106 0.060199
5.45353 1.54083 6.88608 0.020966 0.029800 -0.021174
4.04758 3.93700 6.83940 0.045176 -0.009538 -0.013540
8.23054 1.54493 6.88964 -0.003702 0.023136 0.005446
5.45437 6.34673 6.85312 -0.025105 -0.042743 0.051221
15.15280 8.75272 6.89374 0.000503 0.002095 -0.011594
13.75328 6.35737 6.84136 -0.009545 0.005048 -0.002999
12.38382 8.75336 6.88758 -0.001726 0.008162 -0.014783
2.67826 1.54396 6.88592 0.004694 -0.003525 -0.017412
12.37798 3.94826 6.87870 -0.013204 0.002451 -0.019535
10.99863 1.54678 6.89513 -0.012428 0.013604 -0.026842
9.62538 3.94686 6.87624 -0.071805 -0.003756 0.059480
9.61623 8.75697 6.88259 -0.008995 -0.011770 -0.032747
8.24552 6.37118 6.82600 -0.054764 -0.160408 0.281843
6.84588 8.75679 6.88830 0.003093 -0.009992 -0.037618
11.00151 6.35417 6.88101 0.005171 -0.005196 -0.041871
8.35216 3.58951 9.49919 0.382865 -0.084443 3.262852
8.16524 5.36412 8.70449 0.148313 0.148594 1.937690
5.54833 4.84513 9.58876 -0.647709 0.683692 -0.190983
4.72210 6.20253 9.56852 0.009642 -0.722604 -0.133665
7.72915 5.15813 9.68577 -0.364552 0.927146 -2.167195
4.71763 5.27798 9.20829 0.667993 0.351072 0.410483
8.67255 3.34549 10.68536 -1.570357 -0.377499 -0.975913
6.26858 4.59927 11.39563 2.153396 -1.470741 1.087446
7.76636 4.45246 11.48403 -0.675653 0.710995 -3.239560
-----------------------------------------------------------------------------------
total drift: -0.000269 0.000002 0.009241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.3703614998 eV
energy without entropy= -452.3692460362 energy(sigma->0) = -452.36998968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
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 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.836
19 0.365 0.273 7.198 7.836
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 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.802
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.792
53 0.361 0.215 7.205 7.781
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.375 0.217 7.207 7.799
61 0.376 0.215 7.202 7.793
62 0.381 0.228 7.209 7.818
63 0.374 0.213 7.205 7.792
64 0.375 0.214 7.204 7.793
65 0.828 0.375 0.184 1.386
66 1.035 0.566 0.257 1.859
67 1.112 0.614 0.325 2.051
68 1.154 0.599 0.335 2.087
69 0.153 0.621 0.000 0.774
70 0.148 0.635 0.000 0.783
71 0.154 0.617 0.000 0.771
72 0.156 0.617 0.000 0.773
73 0.534 0.653 0.076 1.264
--------------------------------------------------
tot 28.95 20.91 462.01 511.87
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): 6048.649
User time (sec): 4771.075
System time (sec): 1277.574
Elapsed time (sec): 6060.494
Maximum memory used (kb): 215036.
Average memory used (kb): N/A
Minor page faults: 302724
Major page faults: 10
Voluntary context switches: 3443