iterations/neb2_max2_image01_iter3_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 2024.10.01 13:23:24
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 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 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 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 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 0.000- 8 2.77 5 2.77 15 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 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
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 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 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 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 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 48 2.76 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 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 21 2.77 35 2.77 23 2.77 46 2.77 22 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 2.77 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 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77
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 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 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 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 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 2.78 55 2.79 51 2.79 62 2.79 34 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 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 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 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 2.81
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 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79
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 0.234- 66 2.15 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 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 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.537 0.411 0.327- 69 1.09 66 1.67 73 2.07
66 0.461 0.567 0.301- 69 1.02 65 1.67 62 2.15 60 2.77
67 0.246 0.509 0.330- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.441 0.512 0.325- 66 1.02 65 1.09
70 0.151 0.550 0.318- 68 0.98 67 0.99
71 0.597 0.339 0.377-
72 0.347 0.459 0.398-
73 0.475 0.466 0.394- 65 2.07
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857140 0.662982270 0.000642270
0.411071980 0.913016130 0.000561010
0.410986780 0.663081180 0.000593360
0.160819380 0.913055990 0.000870250
0.910862490 0.412891440 0.000682370
0.911149920 0.162707530 0.001050810
0.661062940 0.412866210 0.000708620
0.160983970 0.163041970 0.000708770
0.910922770 0.912995730 0.001062230
0.910645180 0.663149300 0.000555480
0.660838580 0.912954470 0.000802530
0.160878840 0.663051560 0.000516610
0.661045760 0.162737070 0.000893760
0.411139570 0.412811950 0.000643070
0.411084260 0.162780800 0.000839430
0.160972330 0.412863470 0.000489850
0.744456300 0.745800880 0.079733740
0.744746090 0.495490900 0.079674150
0.494502600 0.746112260 0.079580710
0.994521740 0.495766170 0.079403040
0.494593040 0.995789930 0.079942480
0.244729000 0.245973700 0.079752500
0.244534750 0.996286150 0.079613350
0.994949380 0.245622240 0.079910480
0.494543520 0.495783820 0.079500050
0.244370660 0.745801560 0.079598560
0.244484020 0.495684510 0.079336100
0.994610750 0.745607760 0.079724680
0.744865530 0.245404580 0.079883440
0.744479910 0.995722840 0.080054590
0.494607300 0.245696790 0.079836380
0.994912410 0.995156030 0.080328930
0.328359970 0.328256330 0.157250750
0.077806970 0.578358220 0.156732200
0.077880920 0.328325850 0.157374210
0.827933260 0.578136190 0.157174620
0.578139030 0.078756040 0.157809210
0.578012250 0.828735400 0.157583220
0.327861540 0.078976780 0.157637470
0.827731190 0.829203660 0.157507360
0.578639420 0.578364320 0.156994000
0.578975330 0.328208990 0.157214990
0.328040250 0.578571370 0.156725950
0.828752220 0.327740430 0.157507040
0.327258250 0.830290910 0.156885480
0.077919200 0.078612210 0.157787720
0.078387300 0.828014830 0.157964010
0.828331370 0.078377290 0.157948620
0.412344950 0.409993830 0.235143070
0.411743220 0.160755200 0.236886070
0.160546000 0.410080900 0.235335120
0.661788220 0.161232710 0.237011740
0.161262250 0.661176250 0.235696570
0.910922720 0.911723090 0.237156350
0.909328780 0.662244740 0.235467820
0.661027150 0.911901160 0.236945480
0.161274180 0.160883550 0.236866930
0.910832350 0.411357180 0.236620270
0.911387110 0.161295030 0.237099710
0.662602350 0.411057220 0.236236170
0.411320410 0.912024370 0.236704930
0.411702640 0.664097940 0.234390300
0.161519880 0.911944430 0.236875370
0.661349630 0.661712810 0.236598280
0.536784820 0.411152200 0.326608380
0.461414540 0.566931530 0.301135220
0.246058830 0.508703100 0.330340220
0.101289190 0.644696800 0.329923480
0.440657140 0.511909490 0.324927170
0.151148170 0.550100950 0.317559960
0.596957740 0.338665110 0.376869920
0.346875220 0.458998510 0.397639010
0.474769310 0.466065290 0.394153410
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 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)
0.66085714 0.66298227 0.00064227
0.41107198 0.91301613 0.00056101
0.41098678 0.66308118 0.00059336
0.16081938 0.91305599 0.00087025
0.91086249 0.41289144 0.00068237
0.91114992 0.16270753 0.00105081
0.66106294 0.41286621 0.00070862
0.16098397 0.16304197 0.00070877
0.91092277 0.91299573 0.00106223
0.91064518 0.66314930 0.00055548
0.66083858 0.91295447 0.00080253
0.16087884 0.66305156 0.00051661
0.66104576 0.16273707 0.00089376
0.41113957 0.41281195 0.00064307
0.41108426 0.16278080 0.00083943
0.16097233 0.41286347 0.00048985
0.74445630 0.74580088 0.07973374
0.74474609 0.49549090 0.07967415
0.49450260 0.74611226 0.07958071
0.99452174 0.49576617 0.07940304
0.49459304 0.99578993 0.07994248
0.24472900 0.24597370 0.07975250
0.24453475 0.99628615 0.07961335
0.99494938 0.24562224 0.07991048
0.49454352 0.49578382 0.07950005
0.24437066 0.74580156 0.07959856
0.24448402 0.49568451 0.07933610
0.99461075 0.74560776 0.07972468
0.74486553 0.24540458 0.07988344
0.74447991 0.99572284 0.08005459
0.49460730 0.24569679 0.07983638
0.99491241 0.99515603 0.08032893
0.32835997 0.32825633 0.15725075
0.07780697 0.57835822 0.15673220
0.07788092 0.32832585 0.15737421
0.82793326 0.57813619 0.15717462
0.57813903 0.07875604 0.15780921
0.57801225 0.82873540 0.15758322
0.32786154 0.07897678 0.15763747
0.82773119 0.82920366 0.15750736
0.57863942 0.57836432 0.15699400
0.57897533 0.32820899 0.15721499
0.32804025 0.57857137 0.15672595
0.82875222 0.32774043 0.15750704
0.32725825 0.83029091 0.15688548
0.07791920 0.07861221 0.15778772
0.07838730 0.82801483 0.15796401
0.82833137 0.07837729 0.15794862
0.41234495 0.40999383 0.23514307
0.41174322 0.16075520 0.23688607
0.16054600 0.41008090 0.23533512
0.66178822 0.16123271 0.23701174
0.16126225 0.66117625 0.23569657
0.91092272 0.91172309 0.23715635
0.90932878 0.66224474 0.23546782
0.66102715 0.91190116 0.23694548
0.16127418 0.16088355 0.23686693
0.91083235 0.41135718 0.23662027
0.91138711 0.16129503 0.23709971
0.66260235 0.41105722 0.23623617
0.41132041 0.91202437 0.23670493
0.41170264 0.66409794 0.23439030
0.16151988 0.91194443 0.23687537
0.66134963 0.66171281 0.23659828
0.53678482 0.41115220 0.32660838
0.46141454 0.56693153 0.30113522
0.24605883 0.50870310 0.33034022
0.10128919 0.64469680 0.32992348
0.44065714 0.51190949 0.32492717
0.15114817 0.55010095 0.31755996
0.59695774 0.33866511 0.37686992
0.34687522 0.45899851 0.39763901
0.47476931 0.46606529 0.39415341
position of ions in cartesian coordinates (Angst):
11.00206484 6.36564837 0.01865949
9.61877199 8.76635757 0.01629869
8.23232570 6.36659806 0.01723854
6.84446766 8.76674029 0.02528286
12.38748310 3.96439217 0.01982449
11.00378803 1.56224227 0.03052857
9.61784087 3.96414993 0.02058712
2.68862788 1.56545340 0.02059148
15.16045411 8.76616170 0.03086034
13.77236552 6.36725212 0.01613803
12.38756724 8.76576554 0.02331543
5.45924005 6.36631366 0.01500877
8.23107223 1.56252589 0.02596588
6.84666492 3.96362895 0.01868273
5.46001674 1.56294577 0.02438747
4.07337161 3.96412362 0.01423132
12.38802103 7.16083427 2.31645747
11.00365326 4.75747389 2.31472624
9.61853573 7.16382399 2.31201158
13.77441660 4.76011691 2.30684984
11.00361390 9.56111322 2.32252187
4.07682839 2.36172542 2.31700249
8.23399367 9.56587769 2.31295985
12.39249765 2.35835087 2.32159219
8.23130643 4.76028637 2.30966821
6.84362584 7.16084080 2.31253016
5.45837150 4.75933285 2.30490507
15.16038760 7.15898002 2.31619425
9.61863669 2.35626100 2.32080662
13.77371247 9.56046905 2.32577894
6.84566882 2.35906666 2.31943941
16.54709021 9.55502681 2.33374917
5.46016608 3.15176509 4.56851359
4.06873739 5.55312748 4.55344846
2.68351554 3.15243259 4.57210040
12.38408097 5.55099565 4.56630183
6.84634912 0.75617898 4.58473820
11.00241596 7.95713308 4.57817264
4.07277153 0.75829842 4.57974873
13.77362039 7.96162909 4.57596873
9.62144998 5.55318605 4.56105438
8.23845083 3.15131055 4.56747467
6.84423007 5.55517405 4.55326688
11.00510454 3.14681166 4.57595943
8.23095459 7.97206836 4.55790161
1.29966509 0.75479799 4.58411386
5.45913017 7.95021450 4.58923551
9.61810673 0.75254240 4.58878839
6.84440675 3.93657067 6.83147336
5.45609376 1.54349690 6.88211172
4.05321989 3.93740667 6.83705288
8.23096446 1.54808173 6.88576273
5.45309519 6.34830780 6.84755387
15.15339875 8.75394240 6.88996400
13.75275635 6.35856695 6.84090813
12.38381893 8.75565214 6.88383772
2.67988032 1.54472926 6.88155565
12.37864385 3.94966092 6.87438959
10.99858761 1.54868010 6.88831847
9.62488010 3.94678084 6.86323055
9.61602854 8.75683515 6.87684916
8.24589873 6.37636052 6.80960358
6.84607216 8.75606760 6.88180086
11.00048784 6.35345961 6.87375072
8.23048038 3.94769280 9.48876124
8.25841249 5.44341370 8.74870450
5.54799915 4.88433131 9.59718019
4.69682694 6.19007977 9.58507289
7.72326541 4.91511758 9.43991803
4.72522113 5.28181427 9.22588281
8.49578297 3.25170537 10.94898021
6.39020541 4.40709088 11.55237237
7.84732861 4.47494283 11.45110728
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4226664E+04 (-0.2538522E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.014955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403920.89204452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88519938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00426638
eigenvalues EBANDS = 2473.51487503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.66390062 eV
energy without entropy = 4226.65963424 energy(sigma->0) = 4226.66247850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330670E+04 (-0.3931273E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.014955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403920.89204452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88519938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00551881
eigenvalues EBANDS = -1857.15680204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.00652402 eV
energy without entropy = -104.01204283 energy(sigma->0) = -104.00836363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3222672E+03 (-0.3018106E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.014955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403920.89204452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88519938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01112226
eigenvalues EBANDS = -2179.42957431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27369284 eV
energy without entropy = -426.28481510 energy(sigma->0) = -426.27740026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8553780E+01 (-0.8447678E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.014955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403920.89204452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88519938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01071845
eigenvalues EBANDS = -2187.98295004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82747239 eV
energy without entropy = -434.83819083 energy(sigma->0) = -434.83104520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2947828E+00 (-0.2939409E+00)
number of electron 674.0000009 magnetization 69.8686186
augmentation part 188.2826078 magnetization 53.6546039
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14402.014955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99499E+01 rms(broyden)= 0.99495E+01
rms(prec ) = 0.10026E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403920.89204452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88519938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01083919
eigenvalues EBANDS = -2188.27785361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12225520 eV
energy without entropy = -435.13309440 energy(sigma->0) = -435.12586827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4663859E+02 (-0.1100767E+02)
number of electron 674.0000010 magnetization 67.2242784
augmentation part 199.4552822 magnetization 50.7209741
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.884605 electrons x Angstroem
Tr[quadrupol] -14388.478374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022893 eV
added-field ion interaction 7.525916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73390E+01 rms(broyden)= 0.73385E+01
rms(prec ) = 0.79156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.15532987
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403074.02973497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55325516
PAW double counting = 52058.66665138 -50350.62517730
entropy T*S EENTRO = 0.01245132
eigenvalues EBANDS = -2910.85873150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48366763 eV
energy without entropy = -388.49611894 energy(sigma->0) = -388.48781807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.4358567E+03 (-0.4649553E+02)
number of electron 674.0000008 magnetization 65.7408351
augmentation part 180.9352205 magnetization 46.4781018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.631015 electrons x Angstroem
Tr[quadrupol] -14394.809318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.286362 eV
added-field ion interaction -333.396815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15803E+02 rms(broyden)= 0.15803E+02
rms(prec ) = 0.21087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
1.0362 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1018.96912955
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403864.88059787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.49101374
PAW double counting = 55806.98459998 -54130.53186591
entropy T*S EENTRO = 0.00221274
eigenvalues EBANDS = -2175.01716366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.34038299 eV
energy without entropy = -824.34259574 energy(sigma->0) = -824.34112057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.3294772E+03 (-0.1056616E+02)
number of electron 674.0000009 magnetization 62.8157424
augmentation part 195.4070844 magnetization 51.0957390
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.701966 electrons x Angstroem
Tr[quadrupol] -14403.144145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084743 eV
added-field ion interaction 75.416080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91378E+01 rms(broyden)= 0.91375E+01
rms(prec ) = 0.10201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.3651 0.3169 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.98364376
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403650.23161965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16598421
PAW double counting = 57772.00551323 -56119.51105130
entropy T*S EENTRO = -0.00758473
eigenvalues EBANDS = -2445.91036898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.86319503 eV
energy without entropy = -494.85561029 energy(sigma->0) = -494.86066678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.5593692E+02 (-0.6636235E+01)
number of electron 674.0000009 magnetization 60.3367392
augmentation part 198.8776526 magnetization 49.1896877
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.006331 electrons x Angstroem
Tr[quadrupol] -14381.987057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029627 eV
added-field ion interaction -35.584151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66948E+01 rms(broyden)= 0.66945E+01
rms(prec ) = 0.92970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.6653 0.6639 0.3570 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.03852947
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403035.93127896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88826699
PAW double counting = 60586.04137205 -58963.95827159
entropy T*S EENTRO = -0.01500322
eigenvalues EBANDS = -2867.63217604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.92627287 eV
energy without entropy = -438.91126966 energy(sigma->0) = -438.92127180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.6733937E+02 (-0.3694110E+01)
number of electron 674.0000009 magnetization 58.0993303
augmentation part 199.6196074 magnetization 42.3875827
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.016237 electrons x Angstroem
Tr[quadrupol] -14416.672367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.118929 eV
added-field ion interaction -53.247607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24081E+01 rms(broyden)= 0.24079E+01
rms(prec ) = 0.31478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
1.7575 0.6840 0.6840 0.3291 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.28577200
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403784.12045842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00550734
PAW double counting = 60868.61553020 -59240.41061771
entropy T*S EENTRO = -0.02126542
eigenvalues EBANDS = -2043.58365866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.58690225 eV
energy without entropy = -371.56563682 energy(sigma->0) = -371.57981377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.3004379E+01 (-0.1563165E+01)
number of electron 674.0000010 magnetization 56.5394122
augmentation part 201.1407171 magnetization 39.7891384
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.631244 electrons x Angstroem
Tr[quadrupol] -14414.739131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011657 eV
added-field ion interaction -14.787377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33633E+01 rms(broyden)= 0.33628E+01
rms(prec ) = 0.40582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
2.1048 0.7129 0.5065 0.5065 0.2956 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85327303
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403672.29288869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74573163
PAW double counting = 61477.61208856 -59854.05878081
entropy T*S EENTRO = 0.00019889
eigenvalues EBANDS = -2191.09319215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59128113 eV
energy without entropy = -374.59148002 energy(sigma->0) = -374.59134743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.2897375E+01 (-0.4070908E+00)
number of electron 674.0000010 magnetization 55.3203688
augmentation part 201.0249019 magnetization 37.8171123
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.140800 electrons x Angstroem
Tr[quadrupol] -14411.949082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000580 eV
added-field ion interaction -3.718450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20338E+01 rms(broyden)= 0.20337E+01
rms(prec ) = 0.25397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
2.1328 0.6550 0.5307 0.5307 0.1184 0.3067 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93327738
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403632.28196134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75111044
PAW double counting = 62129.95621233 -60512.58069584
entropy T*S EENTRO = 0.00832206
eigenvalues EBANDS = -2232.12245939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.69390593 eV
energy without entropy = -371.70222799 energy(sigma->0) = -371.69667995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) :-0.2546726E+01 (-0.2463062E+00)
number of electron 674.0000010 magnetization 53.9587644
augmentation part 200.9009466 magnetization 38.1743938
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.001902 electrons x Angstroem
Tr[quadrupol] -14406.951360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.067262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14340E+01 rms(broyden)= 0.14339E+01
rms(prec ) = 0.15196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
2.0741 0.6656 0.6656 0.6020 0.6020 0.1184 0.3025 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58504524
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403544.05170214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54098241
PAW double counting = 62324.17368991 -60708.55935710
entropy T*S EENTRO = -0.00523532
eigenvalues EBANDS = -2321.56634323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.24063181 eV
energy without entropy = -374.23539649 energy(sigma->0) = -374.23888670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.4348182E+01 (-0.1341049E+00)
number of electron 674.0000010 magnetization 52.8438229
augmentation part 200.8224756 magnetization 36.5684393
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109103 electrons x Angstroem
Tr[quadrupol] -14403.156310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 3.206876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13110E+01 rms(broyden)= 0.13110E+01
rms(prec ) = 0.14942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
2.0176 0.8713 0.8713 0.5254 0.5254 0.1184 0.4085 0.3207 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85883489
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403477.32186219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49115076
PAW double counting = 62206.29519175 -60588.52088788
entropy T*S EENTRO = 0.00212383
eigenvalues EBANDS = -2395.03565316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.58881359 eV
energy without entropy = -378.59093741 energy(sigma->0) = -378.58952153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) :-0.2396075E+01 (-0.8170763E-01)
number of electron 674.0000010 magnetization 49.9098113
augmentation part 200.6897424 magnetization 33.9461994
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.182933 electrons x Angstroem
Tr[quadrupol] -14402.567947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction 4.831148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10821E+01 rms(broyden)= 0.10821E+01
rms(prec ) = 0.12344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.0319 1.2486 1.2486 0.5329 0.5329 0.6208 0.1184 0.3466 0.3020 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48247665
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403469.79883807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.83162116
PAW double counting = 62097.99622327 -60477.98820621
entropy T*S EENTRO = -0.00307920
eigenvalues EBANDS = -2407.14737417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98488815 eV
energy without entropy = -380.98180895 energy(sigma->0) = -380.98386175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.7360696E+01 (-0.2097310E+00)
number of electron 674.0000010 magnetization 47.2292671
augmentation part 200.4518416 magnetization 32.2587247
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.414040 electrons x Angstroem
Tr[quadrupol] -14400.771702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005015 eV
added-field ion interaction 22.052607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11627E+01 rms(broyden)= 0.11627E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.2073 1.3151 1.3151 0.7325 0.5523 0.5523 0.1184 0.3826 0.2845 0.2845
0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.69989878
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403441.65516022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.87090613
PAW double counting = 62155.34701163 -60534.32569884
entropy T*S EENTRO = -0.00543550
eigenvalues EBANDS = -2455.91939438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.34558396 eV
energy without entropy = -388.34014846 energy(sigma->0) = -388.34377212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10947
total energy-change (2. order) :-0.2823022E+01 (-0.1148791E+00)
number of electron 674.0000010 magnetization 45.4620121
augmentation part 200.3872538 magnetization 30.7647456
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.565481 electrons x Angstroem
Tr[quadrupol] -14399.255502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009355 eV
added-field ion interaction 38.554543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89622E+00 rms(broyden)= 0.89620E+00
rms(prec ) = 0.10338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.2107 1.4035 1.0464 1.0464 0.5788 0.5788 0.5825 0.1184 0.3177 0.3177
0.2696 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.19749513
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403411.03281702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94873720
PAW double counting = 62249.34084715 -60628.65491578
entropy T*S EENTRO = -0.01109921
eigenvalues EBANDS = -2503.59914177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.16860587 eV
energy without entropy = -391.15750666 energy(sigma->0) = -391.16490614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.2673052E+01 (-0.5030281E-01)
number of electron 674.0000010 magnetization 43.8569850
augmentation part 200.3584514 magnetization 29.8697592
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.628884 electrons x Angstroem
Tr[quadrupol] -14398.667857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011570 eV
added-field ion interaction 42.877431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83534E+00 rms(broyden)= 0.83534E+00
rms(prec ) = 0.95303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.0108 2.0108 0.9653 0.9653 0.5808 0.5808 0.6679 0.1184 0.3820 0.3820
0.3024 0.2355 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.51816776
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403399.24643823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02757263
PAW double counting = 62184.35798029 -60563.16269982
entropy T*S EENTRO = -0.01233956
eigenvalues EBANDS = -2520.96618963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.84165814 eV
energy without entropy = -393.82931857 energy(sigma->0) = -393.83754495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.2125002E+01 (-0.3923979E-01)
number of electron 674.0000010 magnetization 40.9001312
augmentation part 200.3513405 magnetization 27.6172113
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.656979 electrons x Angstroem
Tr[quadrupol] -14398.266187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012627 eV
added-field ion interaction 44.792946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76965E+00 rms(broyden)= 0.76965E+00
rms(prec ) = 0.87281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.2461 2.2461 1.1390 1.1390 0.5569 0.5569 0.6811 0.6811 0.1184 0.3632
0.3016 0.2618 0.2514 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.43262604
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403391.04531604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.54829574
PAW double counting = 62098.62169707 -60476.78278779
entropy T*S EENTRO = -0.01266270
eigenvalues EBANDS = -2532.37080048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.96665974 eV
energy without entropy = -395.95399704 energy(sigma->0) = -395.96243884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) :-0.2969228E+01 (-0.7515657E-01)
number of electron 674.0000010 magnetization 36.2145131
augmentation part 200.3498830 magnetization 24.0422011
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.714353 electrons x Angstroem
Tr[quadrupol] -14397.798412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014929 eV
added-field ion interaction 44.441951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70120E+00 rms(broyden)= 0.70119E+00
rms(prec ) = 0.76999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
2.5547 2.5547 1.2956 1.2956 0.5574 0.5574 0.7124 0.7124 0.1184 0.3891
0.3040 0.3040 0.2717 0.2040 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.07932916
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403385.73619429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.46738505
PAW double counting = 61997.27624076 -60374.70346779
entropy T*S EENTRO = -0.01194209
eigenvalues EBANDS = -2538.94952730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.93588808 eV
energy without entropy = -398.92394599 energy(sigma->0) = -398.93190738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12549
total energy-change (2. order) :-0.4008613E+01 (-0.1303154E+00)
number of electron 674.0000010 magnetization 29.2953758
augmentation part 200.2937820 magnetization 18.6165299
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.744089 electrons x Angstroem
Tr[quadrupol] -14397.608116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016198 eV
added-field ion interaction 44.071834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53714E+00 rms(broyden)= 0.53713E+00
rms(prec ) = 0.56602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
4.4780 2.2022 1.4918 1.4918 0.7835 0.7835 0.5628 0.5628 0.6146 0.1184
0.3327 0.3327 0.3040 0.2445 0.2047 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.70794395
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403382.41223538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.52445413
PAW double counting = 61873.48084350 -60249.95055811
entropy T*S EENTRO = -0.01276266
eigenvalues EBANDS = -2543.92447476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94450090 eV
energy without entropy = -402.93173824 energy(sigma->0) = -402.94024668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13290
total energy-change (2. order) :-0.5579742E+01 (-0.2169552E+00)
number of electron 674.0000010 magnetization 24.7950797
augmentation part 200.0829612 magnetization 16.5762362
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.649151 electrons x Angstroem
Tr[quadrupol] -14398.502570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012328 eV
added-field ion interaction 34.575103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49128E+00 rms(broyden)= 0.49127E+00
rms(prec ) = 0.50534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
5.3613 2.2111 1.5622 1.5622 0.8078 0.8078 0.5634 0.5634 0.5845 0.1184
0.3590 0.3590 0.2917 0.2867 0.2523 0.2025 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.21508176
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403400.45959974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18484667
PAW double counting = 61757.48967922 -60133.05516177
entropy T*S EENTRO = -0.02000117
eigenvalues EBANDS = -2518.52137601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52424261 eV
energy without entropy = -408.50424144 energy(sigma->0) = -408.51757555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.2639067E+01 (-0.8154217E-01)
number of electron 674.0000010 magnetization 23.4663289
augmentation part 199.9803782 magnetization 17.2135790
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.493423 electrons x Angstroem
Tr[quadrupol] -14399.589286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007123 eV
added-field ion interaction 21.864152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47882E+00 rms(broyden)= 0.47881E+00
rms(prec ) = 0.48639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
5.4851 2.2294 1.5774 1.5774 0.8023 0.8023 0.5636 0.5636 0.5676 0.3629
0.3629 0.1184 0.2962 0.2615 0.2615 0.2025 0.2025 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.50933630
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403421.44030191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01586572
PAW double counting = 61685.41803967 -60060.69397945
entropy T*S EENTRO = -0.02996320
eigenvalues EBANDS = -2485.58459544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16330988 eV
energy without entropy = -411.13334668 energy(sigma->0) = -411.15332215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.6773897E+00 (-0.8853058E-02)
number of electron 674.0000010 magnetization 24.5182397
augmentation part 199.9595122 magnetization 18.9667511
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.473612 electrons x Angstroem
Tr[quadrupol] -14400.911019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006562 eV
added-field ion interaction 36.530203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47921E+00 rms(broyden)= 0.47921E+00
rms(prec ) = 0.48287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
5.3555 2.2041 1.5566 1.5566 0.8167 0.8167 0.5632 0.5632 0.4485 0.5641
0.4354 0.1184 0.3613 0.2970 0.2970 0.2630 0.2316 0.2047 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.17594767
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403429.32795443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42689067
PAW double counting = 61660.59359132 -60035.83014929
entropy T*S EENTRO = -0.03149200
eigenvalues EBANDS = -2492.48982194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84069958 eV
energy without entropy = -411.80920758 energy(sigma->0) = -411.83020224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.2595250E+00 (-0.3323451E-02)
number of electron 674.0000010 magnetization 26.5442509
augmentation part 199.9793142 magnetization 20.3808114
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.542352 electrons x Angstroem
Tr[quadrupol] -14401.086953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008605 eV
added-field ion interaction 51.541160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47483E+00 rms(broyden)= 0.47483E+00
rms(prec ) = 0.48339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
5.2521 2.1892 1.3278 1.5384 1.5384 0.8387 0.8387 0.5626 0.5626 0.5756
0.5756 0.1184 0.3540 0.3048 0.3057 0.3057 0.2426 0.2048 0.1993 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.18486195
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403423.74839492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65351993
PAW double counting = 61680.70873034 -60055.98325381
entropy T*S EENTRO = -0.03110196
eigenvalues EBANDS = -2513.00782454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.58117459 eV
energy without entropy = -411.55007263 energy(sigma->0) = -411.57080727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) : 0.4577470E+00 (-0.9024254E-02)
number of electron 674.0000010 magnetization 29.6890917
augmentation part 200.0198894 magnetization 22.2612759
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.578852 electrons x Angstroem
Tr[quadrupol] -14399.580933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009803 eV
added-field ion interaction 37.739127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44156E+00 rms(broyden)= 0.44156E+00
rms(prec ) = 0.45068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9734
5.5089 2.7615 2.1905 1.5527 1.5527 0.9060 0.9060 0.5620 0.5620 0.6582
0.6582 0.4536 0.1184 0.3441 0.3109 0.3109 0.2625 0.2454 0.2042 0.1975
0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.38163171
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403411.37051738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10711110
PAW double counting = 61713.42154692 -60088.80262184
entropy T*S EENTRO = -0.02311705
eigenvalues EBANDS = -2511.47974949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12342762 eV
energy without entropy = -411.10031057 energy(sigma->0) = -411.11572193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) : 0.9995911E-01 (-0.1251349E-01)
number of electron 674.0000010 magnetization 34.3963889
augmentation part 200.0719462 magnetization 25.3905282
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.620719 electrons x Angstroem
Tr[quadrupol] -14398.181321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011272 eV
added-field ion interaction 31.208734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46027E+00 rms(broyden)= 0.46026E+00
rms(prec ) = 0.46684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
5.7174 4.8317 2.2031 1.5824 1.5824 0.9852 0.9852 0.5621 0.5621 0.6951
0.6951 0.5573 0.1184 0.3563 0.3338 0.3067 0.3067 0.2491 0.2407 0.2042
0.1973 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.84976904
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403391.59305714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43273402
PAW double counting = 61740.72731201 -60116.32215571
entropy T*S EENTRO = -0.00803383
eigenvalues EBANDS = -2524.75232532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02346851 eV
energy without entropy = -411.01543467 energy(sigma->0) = -411.02079056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12321
total energy-change (2. order) : 0.4346416E+00 (-0.1760352E-01)
number of electron 674.0000010 magnetization 29.1962091
augmentation part 200.0894194 magnetization 18.9570749
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.715702 electrons x Angstroem
Tr[quadrupol] -14396.627965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014985 eV
added-field ion interaction 33.848947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66802E+00 rms(broyden)= 0.66801E+00
rms(prec ) = 0.67615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
6.4919 2.5931 2.1715 1.6056 1.6056 0.9981 0.9981 0.6263 0.5621 0.5621
0.6914 0.6914 0.5812 0.1184 0.3593 0.3302 0.3085 0.3085 0.2492 0.2428
0.2042 0.1974 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.48626922
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403366.84387506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34965111
PAW double counting = 61773.48556445 -60149.22281061
entropy T*S EENTRO = -0.00412787
eigenvalues EBANDS = -2552.48178652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58882686 eV
energy without entropy = -410.58469899 energy(sigma->0) = -410.58745091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.1078742E+01 (-0.1708493E-01)
number of electron 674.0000010 magnetization 19.0095909
augmentation part 200.0786311 magnetization 10.0222062
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.581300 electrons x Angstroem
Tr[quadrupol] -14399.454627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009886 eV
added-field ion interaction 46.570663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50884E+00 rms(broyden)= 0.50884E+00
rms(prec ) = 0.51791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
10.3434 1.7357 1.7357 2.1250 1.7475 1.7475 1.0600 1.0600 0.5623 0.5623
0.7123 0.7123 0.6176 0.1184 0.4076 0.3305 0.3305 0.3040 0.3040 0.2486
0.2428 0.2042 0.1973 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.21308513
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403396.08720498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99728652
PAW double counting = 61730.20848528 -60105.93864133
entropy T*S EENTRO = -0.00875738
eigenvalues EBANDS = -2535.69411100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66756934 eV
energy without entropy = -411.65881196 energy(sigma->0) = -411.66465022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14982
total energy-change (2. order) :-0.9411953E+00 (-0.1127688E+00)
number of electron 674.0000010 magnetization 13.2306461
augmentation part 199.9868134 magnetization 8.4419293
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.049248 electrons x Angstroem
Tr[quadrupol] -14403.110362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.035293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55893E+00 rms(broyden)= 0.55890E+00
rms(prec ) = 0.57942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
13.5928 1.8431 1.8431 2.1523 1.8183 1.8183 1.0862 1.0862 0.5623 0.5623
0.7158 0.7158 0.5559 0.5559 0.1184 0.3600 0.3319 0.3105 0.3105 0.2886
0.2466 0.2417 0.2042 0.1973 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68752918
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403465.12739820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96425585
PAW double counting = 61643.49508687 -60019.41882124
entropy T*S EENTRO = -0.02879697
eigenvalues EBANDS = -2421.82290860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60876469 eV
energy without entropy = -412.57996772 energy(sigma->0) = -412.59916570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13314
total energy-change (2. order) :-0.9991691E+00 (-0.2571927E-01)
number of electron 674.0000010 magnetization 6.6175049
augmentation part 199.9058470 magnetization 4.3997037
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.098718 electrons x Angstroem
Tr[quadrupol] -14406.185548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -6.730590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61952E+00 rms(broyden)= 0.61950E+00
rms(prec ) = 0.64192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
16.3703 2.1321 1.7903 1.7903 1.9077 1.9077 1.0854 1.0854 0.7350 0.7350
0.5623 0.5623 0.6004 0.6004 0.1184 0.3800 0.3282 0.3238 0.3047 0.3047
0.2482 0.2411 0.2042 0.1973 0.1731 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92143199
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403511.44981308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98830313
PAW double counting = 61592.25490247 -59968.21538277
entropy T*S EENTRO = -0.00832324
eigenvalues EBANDS = -2366.74134075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60793384 eV
energy without entropy = -413.59961059 energy(sigma->0) = -413.60515942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12527
total energy-change (2. order) :-0.6613133E+00 (-0.2062169E-01)
number of electron 674.0000010 magnetization 4.9357585
augmentation part 199.8941325 magnetization 3.9532853
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.289183 electrons x Angstroem
Tr[quadrupol] -14408.997713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002447 eV
added-field ion interaction -22.304999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44636E+00 rms(broyden)= 0.44635E+00
rms(prec ) = 0.50325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
16.6897 2.1133 1.9343 1.9343 1.7706 1.7706 1.0766 1.0766 0.7365 0.7365
0.5623 0.5623 0.6071 0.6071 0.3797 0.1184 0.3230 0.3230 0.3078 0.3078
0.2485 0.2402 0.2042 0.1973 0.1724 0.1828 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.34486167
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403553.43213447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30909236
PAW double counting = 61545.25418768 -59921.46458948
entropy T*S EENTRO = 0.01535708
eigenvalues EBANDS = -2308.93831036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26924709 eV
energy without entropy = -414.28460417 energy(sigma->0) = -414.27436612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.3059969E+00 (-0.2013552E-02)
number of electron 674.0000010 magnetization 4.8836833
augmentation part 199.9096517 magnetization 4.0891298
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.327239 electrons x Angstroem
Tr[quadrupol] -14409.423756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003133 eV
added-field ion interaction -27.192965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37011E+00 rms(broyden)= 0.37011E+00
rms(prec ) = 0.41770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
16.8288 2.1185 1.9565 1.9565 1.7768 1.7768 1.0875 1.0875 0.7128 0.7128
0.5624 0.5624 0.6191 0.6191 0.4435 0.4435 0.1184 0.3740 0.3261 0.3261
0.3021 0.3021 0.2476 0.2422 0.2042 0.1973 0.1735 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.45620993
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403558.01724164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92180853
PAW double counting = 61543.85924862 -59920.31581478
entropy T*S EENTRO = 0.00858152
eigenvalues EBANDS = -2299.13032457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57524398 eV
energy without entropy = -414.58382550 energy(sigma->0) = -414.57810448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.1950937E+00 (-0.7741627E-03)
number of electron 674.0000010 magnetization 4.9816431
augmentation part 199.9313214 magnetization 4.2078438
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.326569 electrons x Angstroem
Tr[quadrupol] -14409.259227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003120 eV
added-field ion interaction -28.111643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34743E+00 rms(broyden)= 0.34742E+00
rms(prec ) = 0.39069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
18.8697 1.8171 1.8171 2.0344 2.0344 1.9154 1.2951 1.2951 0.9243 0.9243
0.5623 0.5623 0.6947 0.6947 0.6083 0.6083 0.1184 0.3878 0.3286 0.3286
0.3182 0.2936 0.2885 0.2471 0.2425 0.2042 0.1973 0.1734 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.53754420
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403552.07128409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68242037
PAW double counting = 61551.03538938 -59927.67838735
entropy T*S EENTRO = 0.00753880
eigenvalues EBANDS = -2303.92584744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77033770 eV
energy without entropy = -414.77787650 energy(sigma->0) = -414.77285064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) :-0.3660871E+00 (-0.3667015E-02)
number of electron 674.0000010 magnetization 4.1414704
augmentation part 200.0109858 magnetization 3.3869181
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.335107 electrons x Angstroem
Tr[quadrupol] -14408.918115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003285 eV
added-field ion interaction -28.846658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29723E+00 rms(broyden)= 0.29723E+00
rms(prec ) = 0.33115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
20.3319 2.2629 2.2629 1.7469 1.7469 1.4636 1.4636 1.5075 0.9756 0.9756
0.5623 0.5623 0.7015 0.7015 0.5593 0.5593 0.4690 0.1184 0.3694 0.3289
0.3289 0.2955 0.2955 0.2463 0.2443 0.2381 0.2042 0.1973 0.1734 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.80236369
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403529.38639521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12190550
PAW double counting = 61580.47852511 -59957.87809302
entropy T*S EENTRO = 0.00771649
eigenvalues EBANDS = -2324.92473575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13642480 eV
energy without entropy = -415.14414128 energy(sigma->0) = -415.13899696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.1474512E+00 (-0.1853012E-02)
number of electron 674.0000010 magnetization 3.3310075
augmentation part 200.0604969 magnetization 2.7048065
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.359369 electrons x Angstroem
Tr[quadrupol] -14408.995378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003778 eV
added-field ion interaction -29.862927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22256E+00 rms(broyden)= 0.22256E+00
rms(prec ) = 0.24261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
21.2563 2.4124 2.4124 1.6629 1.6629 1.5270 1.5270 1.4096 1.0105 1.0105
0.5622 0.5622 0.7036 0.7036 0.5729 0.5729 0.5474 0.1184 0.3939 0.3309
0.3309 0.2997 0.2997 0.2956 0.2474 0.2423 0.2042 0.1973 0.1734 0.1912
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78560196
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403518.81140348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78446753
PAW double counting = 61599.94677845 -59977.89146858
entropy T*S EENTRO = 0.00518068
eigenvalues EBANDS = -2333.74532095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28387597 eV
energy without entropy = -415.28905665 energy(sigma->0) = -415.28560287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2245319E+00 (-0.8879707E-03)
number of electron 674.0000010 magnetization 2.7412686
augmentation part 200.0831115 magnetization 2.2541968
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.376318 electrons x Angstroem
Tr[quadrupol] -14409.064611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004143 eV
added-field ion interaction -30.148586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16708E+00 rms(broyden)= 0.16708E+00
rms(prec ) = 0.17856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
22.1147 2.4913 2.4913 1.6105 1.6105 1.5846 1.5846 1.4647 1.0287 1.0287
0.7143 0.7143 0.5622 0.5622 0.6041 0.6041 0.5467 0.4524 0.1184 0.3510
0.3510 0.3068 0.3068 0.3053 0.2537 0.2444 0.2444 0.2042 0.1973 0.1654
0.1736 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.49957835
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403512.53870646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44507926
PAW double counting = 61609.57077943 -59987.77846098
entropy T*S EENTRO = 0.00267848
eigenvalues EBANDS = -2339.35164441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50840791 eV
energy without entropy = -415.51108639 energy(sigma->0) = -415.50930073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.1804811E+00 (-0.4770197E-03)
number of electron 674.0000010 magnetization 2.4517671
augmentation part 200.0973595 magnetization 2.0768039
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.373325 electrons x Angstroem
Tr[quadrupol] -14408.953687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004077 eV
added-field ion interaction -28.794951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13844E+00 rms(broyden)= 0.13844E+00
rms(prec ) = 0.14939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
22.6884 2.5520 2.5520 1.5903 1.5903 1.6305 1.6305 1.5933 1.0523 1.0523
0.7366 0.7366 0.5622 0.5622 0.6529 0.6529 0.5846 0.4922 0.4922 0.1184
0.3471 0.3471 0.3238 0.2972 0.2972 0.2427 0.2458 0.2506 0.2042 0.1973
0.1734 0.1655 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.85327886
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403502.68367146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18164516
PAW double counting = 61613.63764669 -59991.95240266
entropy T*S EENTRO = 0.00101667
eigenvalues EBANDS = -2350.36869065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68888897 eV
energy without entropy = -415.68990563 energy(sigma->0) = -415.68922785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.1508809E+00 (-0.4673360E-03)
number of electron 674.0000010 magnetization 2.2578353
augmentation part 200.1117178 magnetization 1.9429098
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.332617 electrons x Angstroem
Tr[quadrupol] -14408.496234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003237 eV
added-field ion interaction -24.662705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12479E+00 rms(broyden)= 0.12479E+00
rms(prec ) = 0.13893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
22.8917 2.7589 2.7589 1.5988 1.5988 1.6959 1.6151 1.6151 1.0801 1.0801
0.8094 0.8094 0.5622 0.5622 0.6948 0.6948 0.5813 0.5322 0.5322 0.1184
0.3866 0.3379 0.3379 0.3066 0.3004 0.3004 0.2497 0.2428 0.2428 0.2042
0.1973 0.1734 0.1655 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.98636564
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403485.27959515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94913050
PAW double counting = 61617.10747024 -59995.44533510
entropy T*S EENTRO = 0.00043550
eigenvalues EBANDS = -2371.80052993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83976988 eV
energy without entropy = -415.84020538 energy(sigma->0) = -415.83991505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11951
total energy-change (2. order) :-0.1398012E+00 (-0.9405075E-03)
number of electron 674.0000010 magnetization 2.0801102
augmentation part 200.1339960 magnetization 1.7946711
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.257922 electrons x Angstroem
Tr[quadrupol] -14407.553433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001946 eV
added-field ion interaction -18.354709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95231E-01 rms(broyden)= 0.95229E-01
rms(prec ) = 0.10589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
23.1349 3.0295 3.0295 1.9028 1.6196 1.6196 1.6014 1.6014 1.0693 1.0693
0.8740 0.8740 0.7438 0.7438 0.5622 0.5622 0.5954 0.5954 0.5441 0.4189
0.1184 0.3444 0.3444 0.3174 0.2988 0.2988 0.2572 0.2448 0.2438 0.2394
0.2042 0.1973 0.1734 0.1655 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.29565186
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403455.95601521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68308990
PAW double counting = 61628.28440858 -60006.69485915
entropy T*S EENTRO = -0.00011671
eigenvalues EBANDS = -2407.23401877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97957107 eV
energy without entropy = -415.97945436 energy(sigma->0) = -415.97953217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.1218992E+00 (-0.7556885E-03)
number of electron 674.0000010 magnetization 1.8085197
augmentation part 200.1520579 magnetization 1.5360210
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.189069 electrons x Angstroem
Tr[quadrupol] -14406.564473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction -12.326618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77169E-01 rms(broyden)= 0.77166E-01
rms(prec ) = 0.82155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
23.3829 3.1761 3.1761 2.1380 1.6304 1.6304 1.6124 1.6124 1.0567 1.0567
0.8975 0.8975 0.7868 0.7868 0.5622 0.5622 0.6181 0.6181 0.5470 0.4148
0.1184 0.3455 0.3455 0.3369 0.3019 0.3019 0.3011 0.2497 0.2435 0.2435
0.2042 0.1973 0.1851 0.1734 0.1655 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32464339
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403427.09841096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45621394
PAW double counting = 61637.06782967 -60015.51344287
entropy T*S EENTRO = -0.00078358
eigenvalues EBANDS = -2441.97980828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10147027 eV
energy without entropy = -416.10068669 energy(sigma->0) = -416.10120908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.7958265E-01 (-0.7272300E-03)
number of electron 674.0000010 magnetization 1.3354149
augmentation part 200.1699057 magnetization 1.0925876
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.114280 electrons x Angstroem
Tr[quadrupol] -14405.430982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -6.427725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56847E-01 rms(broyden)= 0.56844E-01
rms(prec ) = 0.58739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
23.7070 3.1888 3.1888 2.7746 1.6350 1.6350 1.6211 1.6211 1.1898 1.1898
0.8923 0.8923 0.7663 0.7663 0.5622 0.5622 0.6651 0.6651 0.6156 0.4573
0.4573 0.1184 0.3491 0.3491 0.3171 0.3007 0.3007 0.2847 0.2491 0.2429
0.2429 0.2042 0.1973 0.1734 0.1656 0.1682 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22420045
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403396.34165012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28414013
PAW double counting = 61642.65289048 -60021.09262683
entropy T*S EENTRO = -0.00089888
eigenvalues EBANDS = -2478.54939658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18105292 eV
energy without entropy = -416.18015404 energy(sigma->0) = -416.18075330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12317
total energy-change (2. order) :-0.7587242E-01 (-0.1022938E-02)
number of electron 674.0000010 magnetization 0.8389124
augmentation part 200.1889853 magnetization 0.6587813
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018314 electrons x Angstroem
Tr[quadrupol] -14403.957170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.647593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44946E-01 rms(broyden)= 0.44942E-01
rms(prec ) = 0.46708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
23.8327 4.4620 2.9691 2.9691 1.6358 1.6358 1.5414 1.5414 1.5664 1.2096
0.8892 0.8892 0.8088 0.8088 0.7730 0.5622 0.5622 0.6563 0.6563 0.4689
0.4689 0.1184 0.3852 0.3496 0.3496 0.3153 0.2994 0.2994 0.2700 0.2489
0.2429 0.2429 0.2042 0.1973 0.1734 0.1692 0.1655 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00470401
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403359.47803863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12437814
PAW double counting = 61644.32420253 -60022.69293443
entropy T*S EENTRO = -0.00097105
eigenvalues EBANDS = -2521.18055434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25692534 eV
energy without entropy = -416.25595429 energy(sigma->0) = -416.25660166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12172
total energy-change (2. order) :-0.7140875E-01 (-0.9961972E-03)
number of electron 674.0000010 magnetization 0.6518986
augmentation part 200.2037571 magnetization 0.5426290
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.061837 electrons x Angstroem
Tr[quadrupol] -14402.480923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 1.633073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35675E-01 rms(broyden)= 0.35671E-01
rms(prec ) = 0.38233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
23.7844 5.7436 2.6014 2.6014 2.4431 1.6365 1.6365 1.5121 1.5121 1.0198
1.0198 0.8663 0.8663 0.7772 0.7772 0.5622 0.5622 0.6477 0.6477 0.5957
0.4730 0.4730 0.1184 0.3512 0.3512 0.3181 0.3181 0.2994 0.2994 0.2600
0.2484 0.2430 0.2430 0.2042 0.1973 0.1734 0.1694 0.1656 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28526889
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403327.00532075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98924384
PAW double counting = 61653.43755118 -60031.81042644
entropy T*S EENTRO = -0.00113407
eigenvalues EBANDS = -2555.86580517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32833409 eV
energy without entropy = -416.32720002 energy(sigma->0) = -416.32795607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.5705758E-01 (-0.3587121E-03)
number of electron 674.0000010 magnetization 0.2920320
augmentation part 200.2054262 magnetization 0.2091446
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.080284 electrons x Angstroem
Tr[quadrupol] -14401.981535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 5.713301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33768E-01 rms(broyden)= 0.33767E-01
rms(prec ) = 0.35469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
24.0424 6.6777 2.6108 2.6108 2.5951 1.6357 1.6357 1.5392 1.5392 1.1331
1.1331 0.8693 0.8693 0.7989 0.7989 0.5622 0.5622 0.7009 0.6403 0.6403
0.4752 0.4752 0.4040 0.1184 0.3490 0.3490 0.3212 0.2990 0.2990 0.2956
0.2512 0.2498 0.2429 0.2429 0.2042 0.1973 0.1734 0.1693 0.1655 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36542009
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403314.92643513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90989409
PAW double counting = 61665.09390680 -60043.54392284
entropy T*S EENTRO = -0.00140533
eigenvalues EBANDS = -2571.92513777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38539167 eV
energy without entropy = -416.38398635 energy(sigma->0) = -416.38492323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.5848567E-01 (-0.4876139E-03)
number of electron 674.0000010 magnetization -0.0243419
augmentation part 200.2030399 magnetization -0.0376130
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.094915 electrons x Angstroem
Tr[quadrupol] -14401.584043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 4.488969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29837E-01 rms(broyden)= 0.29837E-01
rms(prec ) = 0.36777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
24.5399 7.3286 2.9098 2.9098 2.4866 1.6349 1.6349 1.5847 1.5847 1.1885
1.1885 0.8874 0.8874 0.7992 0.7992 0.7983 0.5622 0.5622 0.6826 0.6513
0.6513 0.4733 0.4733 0.1184 0.3567 0.3567 0.3437 0.3151 0.2998 0.2998
0.2864 0.2430 0.2430 0.2493 0.2473 0.2042 0.1973 0.1734 0.1693 0.1655
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14101312
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403308.89754004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84250888
PAW double counting = 61671.36287901 -60049.88127061
entropy T*S EENTRO = -0.00145332
eigenvalues EBANDS = -2576.65230281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44387734 eV
energy without entropy = -416.44242403 energy(sigma->0) = -416.44339291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.4143411E-01 (-0.4701110E-03)
number of electron 674.0000010 magnetization -0.1676617
augmentation part 200.2031617 magnetization -0.1189095
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.074910 electrons x Angstroem
Tr[quadrupol] -14401.375904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 5.777855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23930E-01 rms(broyden)= 0.23929E-01
rms(prec ) = 0.26304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
24.7758 7.9209 3.1155 3.1155 2.2237 1.6350 1.6350 1.5875 1.5875 1.5542
1.1272 0.8823 0.8823 0.8587 0.8587 0.7908 0.7908 0.5622 0.5622 0.6409
0.6409 0.4726 0.4726 0.4297 0.1184 0.3514 0.3514 0.3187 0.3187 0.2995
0.2995 0.2794 0.2428 0.2428 0.2482 0.2473 0.2042 0.1973 0.1734 0.1693
0.1655 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42999763
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403304.34943904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79398744
PAW double counting = 61668.31529706 -60046.84949863
entropy T*S EENTRO = -0.00128526
eigenvalues EBANDS = -2582.46665909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48531146 eV
energy without entropy = -416.48402620 energy(sigma->0) = -416.48488304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.4715033E-01 (-0.2494685E-03)
number of electron 674.0000010 magnetization -0.0901091
augmentation part 200.1994823 magnetization -0.0132013
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.075835 electrons x Angstroem
Tr[quadrupol] -14401.095817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 4.039150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18035E-01 rms(broyden)= 0.18035E-01
rms(prec ) = 0.19477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
24.7696 8.9881 3.1433 3.1433 2.2740 2.2740 1.6350 1.6350 1.5394 1.5394
1.1749 0.9933 0.9933 0.8700 0.8700 0.7680 0.7680 0.5622 0.5622 0.6208
0.6208 0.5979 0.4792 0.4792 0.1184 0.3722 0.3507 0.3507 0.3196 0.3058
0.3014 0.3014 0.2769 0.2429 0.2429 0.2481 0.2470 0.2042 0.1973 0.1734
0.1693 0.1655 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69128943
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403301.80054702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75142253
PAW double counting = 61664.48214628 -60042.98810654
entropy T*S EENTRO = -0.00118515
eigenvalues EBANDS = -2583.30976974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53246179 eV
energy without entropy = -416.53127664 energy(sigma->0) = -416.53206674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.6688548E-01 (-0.2115652E-03)
number of electron 674.0000010 magnetization -0.1292172
augmentation part 200.1920403 magnetization -0.0779615
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.069514 electrons x Angstroem
Tr[quadrupol] -14400.932847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 5.361654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17395E-01 rms(broyden)= 0.17395E-01
rms(prec ) = 0.21456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
24.9201 9.5557 3.2294 3.2294 2.3542 2.3542 1.6351 1.6351 1.5238 1.5238
1.2383 1.0327 1.0327 0.8720 0.8720 0.7856 0.7856 0.5622 0.5622 0.6226
0.6226 0.6152 0.5175 0.4654 0.4654 0.1184 0.3686 0.3488 0.3488 0.3153
0.3018 0.3018 0.3000 0.2042 0.1973 0.2731 0.2428 0.2428 0.2481 0.2467
0.1734 0.1693 0.1655 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01381997
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403299.88328168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69669743
PAW double counting = 61663.87495519 -60042.35082063
entropy T*S EENTRO = -0.00142735
eigenvalues EBANDS = -2586.59157862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59934727 eV
energy without entropy = -416.59791992 energy(sigma->0) = -416.59887148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.3207809E-01 (-0.4217755E-04)
number of electron 674.0000010 magnetization -0.2178171
augmentation part 200.1894549 magnetization -0.1664481
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.059123 electrons x Angstroem
Tr[quadrupol] -14400.959698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 5.265824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15199E-01 rms(broyden)= 0.15199E-01
rms(prec ) = 0.19170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
24.9764 9.6536 2.7859 2.3709 2.3709 2.1428 1.5889 1.5889 1.3503 1.3503
0.8004 0.8004 0.9224 0.8333 0.8333 0.6600 0.6600 0.6155 0.4944 0.4944
0.4920 0.1126 0.3851 0.3564 0.3564 0.1642 0.1716 0.1693 0.1667 0.1973
0.2042 0.3165 0.3165 0.3023 0.2946 0.2775 0.2415 0.2488 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91802882
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403301.02874991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67040275
PAW double counting = 61662.22892932 -60040.69658954
entropy T*S EENTRO = -0.00146667
eigenvalues EBANDS = -2585.36426855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63142535 eV
energy without entropy = -416.62995868 energy(sigma->0) = -416.63093646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.3129322E-01 (-0.6458062E-04)
number of electron 674.0000010 magnetization -0.1411765
augmentation part 200.1847981 magnetization -0.0803049
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.038540 electrons x Angstroem
Tr[quadrupol] -14401.108472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.397689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11521E-01 rms(broyden)= 0.11520E-01
rms(prec ) = 0.11921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
24.7486 10.4911 2.8200 2.5293 2.5293 2.0309 1.5586 1.5586 1.4099 1.4099
0.8329 0.8329 0.9259 0.9259 0.9337 0.6903 0.6903 0.6602 0.5584 0.4993
0.4993 0.0942 0.3859 0.3735 0.3572 0.3572 0.3148 0.3148 0.2042 0.1973
0.1645 0.1721 0.1693 0.1667 0.2971 0.2797 0.2652 0.2418 0.2492 0.2461
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04995302
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403307.68309114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66176045
PAW double counting = 61656.75625121 -60035.19871145
entropy T*S EENTRO = -0.00140393
eigenvalues EBANDS = -2575.88976515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66271857 eV
energy without entropy = -416.66131464 energy(sigma->0) = -416.66225060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.2072094E-01 (-0.2363141E-04)
number of electron 674.0000010 magnetization -0.0435268
augmentation part 200.1832566 magnetization -0.0035427
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.030123 electrons x Angstroem
Tr[quadrupol] -14401.137944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 2.503128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85047E-02 rms(broyden)= 0.85043E-02
rms(prec ) = 0.92963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
24.5204 11.1579 2.8736 2.5003 2.5003 2.4794 1.6017 1.6017 1.3723 1.3723
1.3009 0.8728 0.8728 0.8718 0.8718 0.7154 0.7154 0.6761 0.5964 0.5059
0.5059 0.1091 0.4127 0.3815 0.3699 0.3516 0.3516 0.1636 0.1713 0.1693
0.1667 0.1973 0.2043 0.3151 0.3151 0.2947 0.2798 0.2585 0.2415 0.2470
0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15540902
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403308.88013786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64718157
PAW double counting = 61656.41598775 -60034.85742353
entropy T*S EENTRO = -0.00149971
eigenvalues EBANDS = -2574.80524518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68343952 eV
energy without entropy = -416.68193981 energy(sigma->0) = -416.68293962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.9212117E-02 (-0.1879219E-04)
number of electron 674.0000010 magnetization -0.0190749
augmentation part 200.1824927 magnetization -0.0021620
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.020881 electrons x Angstroem
Tr[quadrupol] -14401.144627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.361338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64310E-02 rms(broyden)= 0.64306E-02
rms(prec ) = 0.88998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
24.4577 11.5083 3.3859 2.7671 2.4649 2.4649 1.6096 1.6096 1.6051 1.3812
1.3812 0.8513 0.8513 0.8203 0.8203 0.7245 0.7245 0.6247 0.6247 0.5978
0.5253 0.5253 0.1100 0.3847 0.3847 0.3539 0.3539 0.1639 0.1718 0.1693
0.1667 0.2042 0.1973 0.3125 0.3125 0.3160 0.2935 0.2782 0.2517 0.2415
0.2484 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01363222
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403310.26784063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64331408
PAW double counting = 61656.32130359 -60034.76526069
entropy T*S EENTRO = -0.00152681
eigenvalues EBANDS = -2572.27856183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69265163 eV
energy without entropy = -416.69112483 energy(sigma->0) = -416.69214270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9065
total energy-change (2. order) :-0.3063548E-02 (-0.7970691E-05)
number of electron 674.0000010 magnetization -0.0085076
augmentation part 200.1828126 magnetization 0.0014910
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.014217 electrons x Angstroem
Tr[quadrupol] -14401.192871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.884502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40837E-02 rms(broyden)= 0.40834E-02
rms(prec ) = 0.55755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
24.4264 11.7222 3.7684 2.7617 2.4640 2.4640 1.6081 1.6081 1.7252 1.3730
1.3730 0.8506 0.8506 0.8563 0.8563 0.7473 0.7473 0.6771 0.6771 0.5788
0.5330 0.5330 0.4945 0.1072 0.3891 0.3776 0.3469 0.3469 0.1641 0.1719
0.1693 0.1667 0.1973 0.2043 0.3166 0.3166 0.2932 0.2932 0.2762 0.2417
0.2482 0.2482 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53680346
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403311.56980527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64266817
PAW double counting = 61655.76750233 -60034.21409896
entropy T*S EENTRO = -0.00152953
eigenvalues EBANDS = -2570.49954381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69571518 eV
energy without entropy = -416.69418565 energy(sigma->0) = -416.69520534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8047
total energy-change (2. order) :-0.1000608E-02 (-0.4076860E-05)
number of electron 674.0000010 magnetization 0.0215039
augmentation part 200.1829881 magnetization 0.0277454
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.010348 electrons x Angstroem
Tr[quadrupol] -14401.234006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.674660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28718E-02 rms(broyden)= 0.28716E-02
rms(prec ) = 0.38289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
15.7329 9.9007 3.8212 2.5427 1.8926 1.7551 1.7551 1.2329 1.2329 1.2682
0.9746 0.9746 0.7964 0.7964 0.8160 0.7253 0.7253 0.5835 0.5576 0.5576
0.0939 0.3891 0.3701 0.3600 0.1970 0.1746 0.1668 0.1670 0.1695 0.3351
0.3289 0.3114 0.2941 0.2941 0.2822 0.2345 0.2475 0.2475 0.2442 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32696400
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403312.50477290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64343509
PAW double counting = 61655.37353645 -60033.81900619
entropy T*S EENTRO = -0.00153082
eigenvalues EBANDS = -2569.35762985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69671579 eV
energy without entropy = -416.69518497 energy(sigma->0) = -416.69620552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7161
total energy-change (2. order) : 0.3862669E-03 (-0.2346040E-05)
number of electron 674.0000010 magnetization 0.0035641
augmentation part 200.1833679 magnetization 0.0023631
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.007670 electrons x Angstroem
Tr[quadrupol] -14401.282062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.522960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19714E-02 rms(broyden)= 0.19710E-02
rms(prec ) = 0.23864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
15.8458 10.3553 3.9914 2.5571 1.9460 1.7767 1.7767 1.2007 1.2007 1.3195
1.0360 1.0360 0.7911 0.7911 0.8566 0.7077 0.7077 0.5973 0.5693 0.5426
0.5426 0.0912 0.3759 0.3759 0.3592 0.1970 0.1742 0.1668 0.1668 0.1695
0.3231 0.3231 0.3108 0.2953 0.2937 0.2741 0.2337 0.2472 0.2472 0.2441
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17526573
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403313.45032714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64637272
PAW double counting = 61655.49843536 -60033.94243040
entropy T*S EENTRO = -0.00151785
eigenvalues EBANDS = -2568.26441637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69632952 eV
energy without entropy = -416.69481167 energy(sigma->0) = -416.69582357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7105
total energy-change (2. order) :-0.8529368E-03 (-0.1797427E-05)
number of electron 674.0000010 magnetization -0.0226158
augmentation part 200.1834165 magnetization -0.0211216
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.005129 electrons x Angstroem
Tr[quadrupol] -14401.304234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.365029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13714E-02 rms(broyden)= 0.13710E-02
rms(prec ) = 0.18556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
16.2765 10.3658 4.2060 2.6463 2.0443 1.7237 1.7237 1.2755 1.2755 1.5889
1.0077 1.0077 0.9802 0.8004 0.8004 0.7788 0.7788 0.7223 0.5942 0.5752
0.5466 0.0911 0.3903 0.1739 0.1668 0.1668 0.1696 0.1963 0.3775 0.3589
0.3332 0.3332 0.3134 0.3078 0.2926 0.2926 0.2732 0.2333 0.2473 0.2473
0.2437 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01733505
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403313.94066271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64604444
PAW double counting = 61655.26878835 -60033.71194772
entropy T*S EENTRO = -0.00151639
eigenvalues EBANDS = -2567.61751189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69718246 eV
energy without entropy = -416.69566607 energy(sigma->0) = -416.69667700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7291
total energy-change (2. order) :-0.8173219E-03 (-0.2177896E-05)
number of electron 674.0000010 magnetization -0.0211686
augmentation part 200.1837219 magnetization -0.0154541
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.001979 electrons x Angstroem
Tr[quadrupol] -14401.335703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.129000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16787E-02 rms(broyden)= 0.16783E-02
rms(prec ) = 0.20063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
16.4017 10.4183 4.3873 2.6598 2.1576 1.8157 1.7292 1.7292 1.2019 1.2019
0.9589 0.9589 0.9908 0.9908 0.7958 0.7958 0.7279 0.7279 0.6237 0.5762
0.5301 0.4867 0.0901 0.4037 0.3768 0.3598 0.1739 0.1668 0.1668 0.1695
0.1964 0.3285 0.3285 0.3117 0.3007 0.2935 0.2875 0.2725 0.2332 0.2474
0.2474 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78130690
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403314.60234464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64548361
PAW double counting = 61655.11764887 -60033.56100794
entropy T*S EENTRO = -0.00152084
eigenvalues EBANDS = -2566.71985416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69799978 eV
energy without entropy = -416.69647895 energy(sigma->0) = -416.69749284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5629
total energy-change (2. order) :-0.2137464E-03 (-0.5310898E-06)
number of electron 674.0000010 magnetization -0.0110345
augmentation part 200.1837178 magnetization -0.0056078
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.000859 electrons x Angstroem
Tr[quadrupol] -14401.350723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.053419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12221E-02 rms(broyden)= 0.12217E-02
rms(prec ) = 0.13381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
16.5255 10.6585 4.4870 2.6556 2.2411 2.0726 1.7297 1.7297 1.1709 1.1709
1.0115 1.0115 1.0385 1.0385 0.7843 0.7843 0.6996 0.6996 0.7195 0.5978
0.5646 0.5646 0.0900 0.4204 0.3782 0.3597 0.1735 0.1666 0.1671 0.1696
0.1964 0.3296 0.3296 0.3106 0.3283 0.2954 0.2937 0.2755 0.2332 0.2627
0.2438 0.2438 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70572628
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403314.94056151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64587441
PAW double counting = 61655.18820142 -60033.63187526
entropy T*S EENTRO = -0.00151415
eigenvalues EBANDS = -2566.30635315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69821353 eV
energy without entropy = -416.69669938 energy(sigma->0) = -416.69770881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5527
total energy-change (2. order) :-0.1235182E-03 (-0.3195460E-06)
number of electron 674.0000010 magnetization -0.0023704
augmentation part 200.1835755 magnetization 0.0011575
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.000030 electrons x Angstroem
Tr[quadrupol] -14401.362568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58994E-03 rms(broyden)= 0.58905E-03
rms(prec ) = 0.63023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
12.1801 10.4326 4.4840 2.4287 2.2844 2.2844 1.2249 1.2249 1.2855 1.2855
0.8460 0.8460 0.7851 0.7851 0.8275 0.8275 0.7552 0.0835 0.5510 0.5510
0.5579 0.1732 0.1694 0.1666 0.1666 0.3856 0.3856 0.3900 0.3332 0.3332
0.2292 0.3111 0.2978 0.2949 0.2799 0.2749 0.2563 0.2479 0.2458 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65418203
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.25059885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64663933
PAW double counting = 61655.34981614 -60033.79384946
entropy T*S EENTRO = -0.00151501
eigenvalues EBANDS = -2565.94529965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69833705 eV
energy without entropy = -416.69682203 energy(sigma->0) = -416.69783204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4715
total energy-change (2. order) :-0.1064785E-03 (-0.1971763E-06)
number of electron 674.0000010 magnetization -0.0021075
augmentation part 200.1834368 magnetization -0.0005913
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000724 electrons x Angstroem
Tr[quadrupol] -14401.372665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.045030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33969E-03 rms(broyden)= 0.33818E-03
rms(prec ) = 0.38223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
12.1991 10.8054 4.5098 2.3966 2.3966 2.3407 1.2349 1.2349 1.4049 1.4049
0.9141 0.9141 0.7774 0.7774 0.8192 0.8192 0.7548 0.5705 0.5705 0.5534
0.0828 0.4044 0.4044 0.1729 0.1662 0.1668 0.1693 0.3878 0.3816 0.3345
0.3345 0.2293 0.2715 0.2860 0.2996 0.2970 0.2931 0.2513 0.2484 0.2457
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60727721
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.53179587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64729448
PAW double counting = 61655.41303305 -60033.85692111
entropy T*S EENTRO = -0.00151876
eigenvalues EBANDS = -2565.61810093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69844353 eV
energy without entropy = -416.69692476 energy(sigma->0) = -416.69793727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3223
total energy-change (2. order) :-0.9412265E-04 (-0.6646096E-07)
number of electron 674.0000010 magnetization -0.0006399
augmentation part 200.1834194 magnetization 0.0005690
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.001286 electrons x Angstroem
Tr[quadrupol] -14401.379982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.080030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25721E-03 rms(broyden)= 0.25523E-03
rms(prec ) = 0.30869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
12.2007 10.8737 4.6263 2.5542 2.5542 2.2495 1.5383 1.5383 1.1780 1.1780
0.8770 0.8770 0.9155 0.9155 0.8007 0.8007 0.7533 0.5987 0.5987 0.0834
0.5300 0.5300 0.4533 0.1729 0.1695 0.1664 0.1670 0.3877 0.3877 0.3442
0.3322 0.3322 0.2292 0.3022 0.2951 0.2925 0.2843 0.2706 0.2428 0.2483
0.2483 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57227709
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.70709983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64745269
PAW double counting = 61655.39383619 -60033.83782288
entropy T*S EENTRO = -0.00151982
eigenvalues EBANDS = -2565.40794951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69853765 eV
energy without entropy = -416.69701782 energy(sigma->0) = -416.69803104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) :-0.1095615E-03 (-0.1344423E-06)
number of electron 674.0000010 magnetization -0.0018297
augmentation part 200.1834454 magnetization -0.0012059
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.000562 electrons x Angstroem
Tr[quadrupol] -14401.390771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.013161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10970E-02 rms(broyden)= 0.10965E-02
rms(prec ) = 0.16034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
12.1601 11.2170 4.6247 2.6624 2.4808 2.2509 1.6199 1.6199 1.1771 1.1771
1.3318 0.8959 0.8959 0.8582 0.8582 0.7936 0.7936 0.0359 0.6063 0.6063
0.5791 0.5791 0.4953 0.4292 0.1732 0.1693 0.1660 0.1666 0.3911 0.3760
0.3408 0.2292 0.3249 0.3019 0.3019 0.2915 0.2915 0.2836 0.2698 0.2433
0.2487 0.2469 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63914591
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.90553604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64761591
PAW double counting = 61655.34700256 -60033.79094460
entropy T*S EENTRO = -0.00151696
eigenvalues EBANDS = -2565.27670243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69864721 eV
energy without entropy = -416.69713025 energy(sigma->0) = -416.69814156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2509
total energy-change (2. order) :-0.5711372E-04 (-0.1153692E-07)
number of electron 674.0000010 magnetization -0.0029127
augmentation part 200.1834765 magnetization -0.0021828
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.000510 electrons x Angstroem
Tr[quadrupol] -14401.392162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58456E-03 rms(broyden)= 0.58369E-03
rms(prec ) = 0.83905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
12.1707 11.2126 4.6970 3.2064 2.4817 2.2527 1.6852 1.6852 1.5040 1.1478
1.1478 0.8715 0.8715 0.8796 0.8796 0.9117 0.7957 0.7957 0.0362 0.5852
0.5852 0.5693 0.5087 0.4750 0.4136 0.3905 0.1727 0.1664 0.1667 0.1693
0.3721 0.3374 0.2285 0.3170 0.3029 0.3029 0.2909 0.2909 0.2829 0.2697
0.2494 0.2462 0.2462 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64949230
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.90530654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64741387
PAW double counting = 61655.28237904 -60033.72619043
entropy T*S EENTRO = -0.00151831
eigenvalues EBANDS = -2565.28726267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69870432 eV
energy without entropy = -416.69718601 energy(sigma->0) = -416.69819822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3367
total energy-change (2. order) :-0.8407854E-04 (-0.5759595E-07)
number of electron 674.0000010 magnetization -0.0003948
augmentation part 200.1835030 magnetization 0.0005366
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.001425 electrons x Angstroem
Tr[quadrupol] -14401.397780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.000632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52820E-03 rms(broyden)= 0.52717E-03
rms(prec ) = 0.73101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
11.2248 7.4990 4.1302 3.0522 2.5235 1.7758 1.7758 1.5615 1.1833 1.1833
0.9787 0.9787 0.8916 0.8064 0.8064 0.6003 0.6003 0.0221 0.6077 0.6077
0.5469 0.4904 0.3917 0.3840 0.1695 0.1667 0.1659 0.2025 0.3311 0.3311
0.3139 0.3139 0.2476 0.2476 0.2441 0.2452 0.2725 0.2989 0.2863 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65293878
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403315.97435615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64731703
PAW double counting = 61655.25867218 -60033.70280783
entropy T*S EENTRO = -0.00151863
eigenvalues EBANDS = -2565.22132221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69878840 eV
energy without entropy = -416.69726977 energy(sigma->0) = -416.69828219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3044
total energy-change (2. order) :-0.3489075E-04 (-0.3707935E-07)
number of electron 674.0000010 magnetization -0.0002593
augmentation part 200.1834788 magnetization 0.0001000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.001728 electrons x Angstroem
Tr[quadrupol] -14401.400074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.000766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46345E-03 rms(broyden)= 0.46235E-03
rms(prec ) = 0.67726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
11.2253 7.6423 4.2152 3.5883 2.4369 1.8832 1.8832 1.6719 1.1917 1.1917
0.9800 0.9800 0.8938 0.8081 0.8081 0.5822 0.5822 0.6801 0.0227 0.6083
0.5659 0.4927 0.4811 0.3971 0.3846 0.1694 0.1666 0.1659 0.2034 0.3317
0.3240 0.3270 0.2296 0.3000 0.2930 0.2856 0.2739 0.2511 0.2473 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65307326
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.01430969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64740375
PAW double counting = 61655.28791920 -60033.73200962
entropy T*S EENTRO = -0.00151863
eigenvalues EBANDS = -2565.18166998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69882329 eV
energy without entropy = -416.69730467 energy(sigma->0) = -416.69831708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3407
total energy-change (2. order) :-0.3037322E-04 (-0.5692372E-07)
number of electron 674.0000010 magnetization -0.0007012
augmentation part 200.1834692 magnetization -0.0004316
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.002276 electrons x Angstroem
Tr[quadrupol] -14401.405169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60792E-03 rms(broyden)= 0.60709E-03
rms(prec ) = 0.89717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
11.2460 7.6560 4.2194 3.8146 2.4358 1.9436 1.9436 1.6589 1.1929 1.1929
0.9757 0.9757 0.8782 0.8782 0.8111 0.8111 0.5934 0.5934 0.0229 0.6113
0.6113 0.6027 0.5016 0.3918 0.3918 0.1694 0.1666 0.1659 0.2026 0.2026
0.3515 0.3346 0.3234 0.3066 0.3000 0.2943 0.2864 0.2735 0.2487 0.2487
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65331574
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.09294945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64747710
PAW double counting = 61655.28902593 -60033.73325042
entropy T*S EENTRO = -0.00151959
eigenvalues EBANDS = -2565.10324139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69885367 eV
energy without entropy = -416.69733407 energy(sigma->0) = -416.69834714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2393
total energy-change (2. order) :-0.1934624E-04 (-0.7073126E-08)
number of electron 674.0000010 magnetization -0.0004675
augmentation part 200.1834705 magnetization -0.0001196
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.002499 electrons x Angstroem
Tr[quadrupol] -14401.407578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40363E-03 rms(broyden)= 0.40237E-03
rms(prec ) = 0.59233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
11.2513 7.7774 4.1806 3.8199 2.6535 2.0063 1.7095 1.7095 1.2183 1.2183
0.9890 0.9890 1.1776 0.8901 0.8220 0.8220 0.5917 0.5917 0.0204 0.6188
0.6029 0.5908 0.5082 0.4619 0.3789 0.3900 0.1694 0.1665 0.1665 0.1834
0.2025 0.3454 0.3244 0.3111 0.3111 0.2985 0.2962 0.2864 0.2489 0.2489
0.2448 0.2448 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64595813
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.13248047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64751981
PAW double counting = 61655.27961397 -60033.72380492
entropy T*S EENTRO = -0.00151834
eigenvalues EBANDS = -2565.05644960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69887301 eV
energy without entropy = -416.69735467 energy(sigma->0) = -416.69836690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2341
total energy-change (2. order) :-0.1329343E-04 (-0.5638302E-08)
number of electron 674.0000010 magnetization -0.0015197
augmentation part 200.1834631 magnetization -0.0012286
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.002705 electrons x Angstroem
Tr[quadrupol] -14401.409803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22374E-03 rms(broyden)= 0.22146E-03
rms(prec ) = 0.32479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
11.4139 7.7964 4.1632 4.1632 2.8713 2.1211 1.5969 1.5969 1.5635 1.2130
1.2130 0.9493 0.9493 0.9345 0.8206 0.8206 0.5837 0.5837 0.0173 0.6811
0.6396 0.6029 0.6029 0.5004 0.3886 0.3886 0.3892 0.1664 0.1664 0.1694
0.1782 0.2028 0.3360 0.3253 0.3253 0.2997 0.2921 0.2865 0.2668 0.2739
0.2494 0.2449 0.2449 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64543459
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.16493293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64757839
PAW double counting = 61655.27736374 -60033.72154933
entropy T*S EENTRO = -0.00151855
eigenvalues EBANDS = -2565.02355064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69888631 eV
energy without entropy = -416.69736776 energy(sigma->0) = -416.69838012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.2135277E-04 (-0.1064600E-07)
number of electron 674.0000010 magnetization -0.0002415
augmentation part 200.1834673 magnetization 0.0002418
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.002988 electrons x Angstroem
Tr[quadrupol] -14401.411726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.016503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11536E-03 rms(broyden)= 0.11089E-03
rms(prec ) = 0.13175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
11.0541 4.9604 3.5636 3.5636 2.7461 1.8618 1.8618 1.7757 1.1738 1.1738
1.0861 1.0861 0.8420 0.8420 0.7735 0.0193 0.6759 0.6115 0.6115 0.5530
0.5530 0.4292 0.1670 0.1670 0.1700 0.1744 0.4018 0.3698 0.3698 0.3387
0.3182 0.3128 0.2967 0.2873 0.2738 0.2368 0.2535 0.2453 0.2491 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63580373
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.19206794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64756913
PAW double counting = 61655.26122405 -60033.70536795
entropy T*S EENTRO = -0.00151774
eigenvalues EBANDS = -2564.98683936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69890766 eV
energy without entropy = -416.69738992 energy(sigma->0) = -416.69840175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.3137560E-05 (-0.9175076E-08)
number of electron 674.0000010 magnetization -0.0002415
augmentation part 200.1834673 magnetization 0.0002418
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.003237 electrons x Angstroem
Tr[quadrupol] -14401.412723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.027540 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62476723
Ewald energy TEWEN = 353432.69165511
-Hartree energ DENC = -403316.21542926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64762542
PAW double counting = 61655.26518736 -60033.70929157
entropy T*S EENTRO = -0.00151851
eigenvalues EBANDS = -2564.95253989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69891080 eV
energy without entropy = -416.69739229 energy(sigma->0) = -416.69840463
--------------------------------------------------------------------------------------------------------
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 -73.9125 2 -73.9044 3 -73.9051 4 -73.9142 5 -73.9131
6 -73.9150 7 -73.9094 8 -73.9188 9 -73.9220 10 -73.9027
11 -73.9140 12 -73.9015 13 -73.9179 14 -73.9110 15 -73.9165
16 -73.9067 17 -74.4258 18 -74.4394 19 -74.4240 20 -74.4268
21 -74.4239 22 -74.4382 23 -74.4236 24 -74.4440 25 -74.4296
26 -74.4265 27 -74.4297 28 -74.4256 29 -74.4374 30 -74.4326
31 -74.4339 32 -74.4377 33 -74.4551 34 -74.4269 35 -74.4525
36 -74.4325 37 -74.4245 38 -74.4160 39 -74.4281 40 -74.4276
41 -74.4324 42 -74.4289 43 -74.4332 44 -74.4273 45 -74.4159
46 -74.4289 47 -74.4530 48 -74.4185 49 -73.9266 50 -73.8967
51 -73.9431 52 -73.9101 53 -73.9736 54 -73.8838 55 -73.9223
56 -73.9133 57 -73.9120 58 -73.9107 59 -73.9114 60 -73.9141
61 -73.9250 62 -73.9663 63 -73.8990 64 -73.9191 65 -39.5655
66 -39.8943 67 -39.6606 68 -40.1203 69 -77.1612 70 -76.3869
71 -75.9908 72 -75.9875 73 -94.6345
E-fermi : -0.2609 XC(G=0): -5.1360 alpha+bet : -5.3838
Fermi energy: -0.2608643793
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1982 1.00000
2 -21.0593 1.00000
3 -20.8606 1.00000
4 -20.3329 1.00000
5 -10.6614 1.00000
6 -9.8679 1.00000
7 -9.6321 1.00000
8 -8.6710 1.00000
9 -8.4988 1.00000
10 -8.0296 1.00000
11 -8.0267 1.00000
12 -8.0245 1.00000
13 -8.0228 1.00000
14 -8.0195 1.00000
15 -8.0150 1.00000
16 -7.3959 1.00000
17 -7.3399 1.00000
18 -7.0988 1.00000
19 -7.0949 1.00000
20 -7.0910 1.00000
21 -6.9760 1.00000
22 -6.9544 1.00000
23 -6.9508 1.00000
24 -6.9493 1.00000
25 -6.9464 1.00000
26 -6.9371 1.00000
27 -6.9304 1.00000
28 -6.9278 1.00000
29 -6.9259 1.00000
30 -6.8136 1.00000
31 -6.4931 1.00000
32 -6.4893 1.00000
33 -6.4883 1.00000
34 -6.3582 1.00000
35 -6.3237 1.00000
36 -6.2079 1.00000
37 -6.1918 1.00000
38 -6.1910 1.00000
39 -6.1886 1.00000
40 -6.1822 1.00000
41 -6.1816 1.00000
42 -6.1800 1.00000
43 -6.1778 1.00000
44 -6.1764 1.00000
45 -6.1742 1.00000
46 -6.1726 1.00000
47 -6.1697 1.00000
48 -6.1690 1.00000
49 -6.1660 1.00000
50 -6.1646 1.00000
51 -6.0845 1.00000
52 -6.0802 1.00000
53 -6.0774 1.00000
54 -6.0285 1.00000
55 -6.0221 1.00000
56 -6.0206 1.00000
57 -6.0180 1.00000
58 -6.0163 1.00000
59 -6.0128 1.00000
60 -5.8608 1.00000
61 -5.8329 1.00000
62 -5.8233 1.00000
63 -5.8212 1.00000
64 -5.8199 1.00000
65 -5.8130 1.00000
66 -5.7066 1.00000
67 -5.7050 1.00000
68 -5.6977 1.00000
69 -5.6959 1.00000
70 -5.6939 1.00000
71 -5.6917 1.00000
72 -5.5278 1.00000
73 -5.3912 1.00000
74 -5.3524 1.00000
75 -5.3499 1.00000
76 -5.3478 1.00000
77 -5.3459 1.00000
78 -5.3393 1.00000
79 -5.3026 1.00000
80 -5.2553 1.00000
81 -5.2501 1.00000
82 -5.2133 1.00000
83 -5.1992 1.00000
84 -5.1889 1.00000
85 -5.1831 1.00000
86 -5.1815 1.00000
87 -5.1797 1.00000
88 -5.1649 1.00000
89 -5.1500 1.00000
90 -5.1462 1.00000
91 -5.1431 1.00000
92 -5.1421 1.00000
93 -5.1409 1.00000
94 -5.1139 1.00000
95 -4.7541 1.00000
96 -4.7478 1.00000
97 -4.7377 1.00000
98 -4.7332 1.00000
99 -4.7297 1.00000
100 -4.7249 1.00000
101 -4.6910 1.00000
102 -4.6855 1.00000
103 -4.6813 1.00000
104 -4.6781 1.00000
105 -4.6760 1.00000
106 -4.6739 1.00000
107 -4.6729 1.00000
108 -4.6710 1.00000
109 -4.6696 1.00000
110 -4.6685 1.00000
111 -4.6618 1.00000
112 -4.6411 1.00000
113 -4.5538 1.00000
114 -4.5450 1.00000
115 -4.5411 1.00000
116 -4.5404 1.00000
117 -4.5377 1.00000
118 -4.5363 1.00000
119 -4.3045 1.00000
120 -4.2750 1.00000
121 -4.2570 1.00000
122 -4.2535 1.00000
123 -4.2497 1.00000
124 -4.2405 1.00000
125 -4.2370 1.00000
126 -4.2348 1.00000
127 -4.2302 1.00000
128 -4.1658 1.00000
129 -4.1638 1.00000
130 -4.1579 1.00000
131 -4.1221 1.00000
132 -4.1073 1.00000
133 -4.1006 1.00000
134 -4.0966 1.00000
135 -4.0929 1.00000
136 -4.0826 1.00000
137 -4.0817 1.00000
138 -4.0418 1.00000
139 -3.9504 1.00000
140 -3.9461 1.00000
141 -3.9455 1.00000
142 -3.9408 1.00000
143 -3.9330 1.00000
144 -3.9310 1.00000
145 -3.9279 1.00000
146 -3.9276 1.00000
147 -3.8885 1.00000
148 -3.8174 1.00000
149 -3.8156 1.00000
150 -3.7188 1.00000
151 -3.7180 1.00000
152 -3.7110 1.00000
153 -3.7100 1.00000
154 -3.7051 1.00000
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159 -3.5752 1.00000
160 -3.4645 1.00000
161 -3.4615 1.00000
162 -3.4580 1.00000
163 -3.4551 1.00000
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165 -3.4492 1.00000
166 -3.3707 1.00000
167 -3.3556 1.00000
168 -3.3549 1.00000
169 -3.3501 1.00000
170 -3.3439 1.00000
171 -3.3366 1.00000
172 -3.3304 1.00000
173 -3.3057 1.00000
174 -3.3006 1.00000
175 -3.2850 1.00000
176 -3.2809 1.00000
177 -3.2721 1.00000
178 -3.2688 1.00000
179 -3.2649 1.00000
180 -3.2616 1.00000
181 -3.2598 1.00000
182 -3.2571 1.00000
183 -3.2555 1.00000
184 -3.2521 1.00000
185 -3.2489 1.00000
186 -3.2476 1.00000
187 -3.2439 1.00000
188 -3.2414 1.00000
189 -3.2403 1.00000
190 -3.2338 1.00000
191 -3.2318 1.00000
192 -3.2288 1.00000
193 -3.2108 1.00000
194 -3.1448 1.00000
195 -3.1305 1.00000
196 -3.1200 1.00000
197 -3.1145 1.00000
198 -3.1122 1.00000
199 -3.1033 1.00000
200 -3.0717 1.00000
201 -3.0633 1.00000
202 -3.0548 1.00000
203 -3.0493 1.00000
204 -3.0453 1.00000
205 -3.0402 1.00000
206 -2.9969 1.00000
207 -2.9907 1.00000
208 -2.9721 1.00000
209 -2.9576 1.00000
210 -2.9488 1.00000
211 -2.9427 1.00000
212 -2.9339 1.00000
213 -2.9272 1.00000
214 -2.9188 1.00000
215 -2.8742 1.00000
216 -2.7397 1.00000
217 -2.6767 1.00000
218 -2.5625 1.00000
219 -2.5587 1.00000
220 -2.5519 1.00000
221 -2.5496 1.00000
222 -2.5460 1.00000
223 -2.5443 1.00000
224 -2.4939 1.00000
225 -2.4904 1.00000
226 -2.4857 1.00000
227 -2.4844 1.00000
228 -2.4826 1.00000
229 -2.4758 1.00000
230 -2.4354 1.00000
231 -2.4286 1.00000
232 -2.4231 1.00000
233 -2.3754 1.00000
234 -2.3615 1.00000
235 -2.3504 1.00000
236 -2.2885 1.00000
237 -2.2852 1.00000
238 -2.2815 1.00000
239 -2.2773 1.00000
240 -2.2757 1.00000
241 -2.2716 1.00000
242 -2.2679 1.00000
243 -2.1994 1.00000
244 -2.1916 1.00000
245 -2.1881 1.00000
246 -2.1799 1.00000
247 -2.1175 1.00000
248 -2.0640 1.00000
249 -1.9149 1.00000
250 -1.9042 1.00000
251 -1.8931 1.00000
252 -1.8900 1.00000
253 -1.8892 1.00000
254 -1.8836 1.00000
255 -1.8503 1.00000
256 -1.8324 1.00000
257 -1.8164 1.00000
258 -1.8123 1.00000
259 -1.8070 1.00000
260 -1.8038 1.00000
261 -1.8025 1.00000
262 -1.7988 1.00000
263 -1.7773 1.00000
264 -1.7748 1.00000
265 -1.7718 1.00000
266 -1.7684 1.00000
267 -1.7650 1.00000
268 -1.7609 1.00000
269 -1.6091 1.00000
270 -1.6012 1.00000
271 -1.5960 1.00000
272 -1.5887 1.00000
273 -1.5871 1.00000
274 -1.5857 1.00000
275 -1.5530 1.00000
276 -1.5312 1.00000
277 -1.5275 1.00000
278 -1.5222 1.00000
279 -1.5118 1.00000
280 -1.4877 1.00000
281 -1.4841 1.00000
282 -1.4745 1.00000
283 -1.4726 1.00000
284 -1.4667 1.00000
285 -1.4536 1.00000
286 -1.4413 1.00000
287 -1.4323 1.00000
288 -1.3460 1.00000
289 -1.3267 1.00000
290 -1.3205 1.00000
291 -1.3178 1.00000
292 -1.3114 1.00000
293 -1.3046 1.00000
294 -1.3008 1.00000
295 -1.2070 1.00000
296 -1.2047 1.00000
297 -1.2005 1.00000
298 -1.0294 1.00000
299 -1.0177 1.00000
300 -0.9956 1.00000
301 -0.8026 1.00000
302 -0.7987 1.00000
303 -0.7947 1.00000
304 -0.7939 1.00000
305 -0.7903 1.00000
306 -0.7896 1.00000
307 -0.7310 1.00000
308 -0.7266 1.00000
309 -0.6507 1.00000
310 -0.6073 1.00000
311 -0.5966 1.00000
312 -0.5933 1.00000
313 -0.5901 1.00000
314 -0.5738 1.00000
315 -0.5438 1.00000
316 -0.4814 1.00000
317 -0.4677 1.00000
318 -0.4496 1.00000
319 -0.3930 1.00060
320 -0.3915 1.00069
321 -0.3898 1.00081
322 -0.2866 0.87797
323 -0.2744 0.71934
324 -0.2311 0.08170
325 -0.2294 0.06761
326 -0.2254 0.03711
327 -0.2246 0.03184
328 -0.2199 0.00531
329 -0.2162 -0.01008
330 -0.2154 -0.01310
331 -0.2133 -0.01928
332 -0.2123 -0.02180
333 -0.2043 -0.03395
334 -0.2039 -0.03422
335 -0.1965 -0.03492
336 -0.1621 -0.00864
337 -0.1613 -0.00822
338 -0.1582 -0.00672
339 -0.0194 -0.00000
340 -0.0000 -0.00000
341 0.0087 -0.00000
342 0.0161 -0.00000
343 0.0176 -0.00000
344 0.0203 -0.00000
345 0.0220 -0.00000
346 0.0333 -0.00000
347 0.0372 -0.00000
348 0.0411 -0.00000
349 0.0436 -0.00000
350 0.0460 -0.00000
351 0.0491 -0.00000
352 0.0523 -0.00000
353 0.1234 -0.00000
354 0.3230 -0.00000
355 0.3257 -0.00000
356 0.3272 -0.00000
357 0.3516 -0.00000
358 0.3521 -0.00000
359 0.3539 -0.00000
360 0.4168 -0.00000
361 0.6826 -0.00000
362 0.6955 -0.00000
363 0.7159 -0.00000
364 1.6368 0.00000
365 1.8050 0.00000
366 1.8067 0.00000
367 1.8070 0.00000
368 1.8083 0.00000
369 1.8096 0.00000
370 1.8139 0.00000
371 2.0688 0.00000
372 2.1030 0.00000
373 2.1201 0.00000
374 2.1252 0.00000
375 2.1320 0.00000
376 2.1410 0.00000
377 2.1638 0.00000
378 2.1708 0.00000
379 2.2593 0.00000
380 2.3330 0.00000
381 2.3431 0.00000
382 2.3467 0.00000
383 2.3470 0.00000
384 2.3672 0.00000
385 2.3979 0.00000
386 2.4728 0.00000
387 2.4812 0.00000
388 2.4881 0.00000
389 2.8174 0.00000
390 2.8213 0.00000
391 2.8327 0.00000
392 3.4098 0.00000
393 3.4501 0.00000
394 3.4526 0.00000
395 3.4729 0.00000
396 3.4924 0.00000
397 3.5252 0.00000
398 4.3304 0.00000
399 4.3760 0.00000
400 4.4130 0.00000
401 4.4408 0.00000
402 4.4734 0.00000
403 4.5435 0.00000
404 4.8169 0.00000
405 5.1628 0.00000
406 5.2024 0.00000
407 5.2870 0.00000
408 5.3155 0.00000
409 5.3339 0.00000
410 5.3556 0.00000
411 5.3737 0.00000
412 5.4747 0.00000
413 5.5155 0.00000
414 5.6140 0.00000
415 5.7374 0.00000
416 5.7661 0.00000
417 5.7826 0.00000
418 5.8453 0.00000
419 5.8789 0.00000
420 5.9045 0.00000
421 5.9526 0.00000
422 6.1311 0.00000
423 6.2529 0.00000
424 6.2947 0.00000
425 6.3567 0.00000
426 6.3700 0.00000
427 6.3954 0.00000
428 6.4176 0.00000
429 6.5499 0.00000
430 6.5678 0.00000
431 6.7163 0.00000
432 6.7823 0.00000
433 6.8105 0.00000
434 6.8508 0.00000
435 6.9000 0.00000
436 7.0029 0.00000
437 7.0597 0.00000
438 7.0745 0.00000
439 7.1135 0.00000
440 7.1298 0.00000
441 7.1556 0.00000
442 7.1999 0.00000
443 7.2611 0.00000
444 7.2814 0.00000
445 7.3153 0.00000
446 7.3600 0.00000
447 7.3890 0.00000
448 7.4905 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1981 1.00000
2 -21.0592 1.00000
3 -20.8605 1.00000
4 -20.3327 1.00000
5 -10.6612 1.00000
6 -9.6613 1.00000
7 -9.5955 1.00000
8 -8.9396 1.00000
9 -8.6706 1.00000
10 -8.3297 1.00000
11 -8.3278 1.00000
12 -8.2593 1.00000
13 -7.6232 1.00000
14 -7.4409 1.00000
15 -7.4380 1.00000
16 -7.3109 1.00000
17 -7.1612 1.00000
18 -7.1102 1.00000
19 -7.1056 1.00000
20 -7.1025 1.00000
21 -7.0929 1.00000
22 -6.9291 1.00000
23 -6.9221 1.00000
24 -6.8698 1.00000
25 -6.8410 1.00000
26 -6.7663 1.00000
27 -6.7649 1.00000
28 -6.7284 1.00000
29 -6.7000 1.00000
30 -6.6976 1.00000
31 -6.5995 1.00000
32 -6.5910 1.00000
33 -6.5587 1.00000
34 -6.4840 1.00000
35 -6.4825 1.00000
36 -6.4712 1.00000
37 -6.3804 1.00000
38 -6.3704 1.00000
39 -6.3638 1.00000
40 -6.3488 1.00000
41 -6.3380 1.00000
42 -6.3357 1.00000
43 -6.3206 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) -37.72358
E6 (eV) : -19.9467
E8 (eV) : -17.7769
% 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 388949.88719388369.96710************ -406.23366 -178.21735 9.98810
Hartree399171.02071398695.36454************ -272.48068 -172.03043 41.92259
E(xc) -2990.88903 -2991.13106 -3009.80516 -0.51909 -0.15913 -0.14477
Local ************************806262.68259 656.52064 347.79023 -58.30614
n-local 308.18397 307.17977 242.07998 0.32085 2.74821 0.04756
augment 3336.13369 3336.57362 3450.87702 0.63230 -0.74114 -0.18413
Kinetic 9861.05215 9855.33372 10168.41264 22.15724 -0.21328 6.46688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69510 -39.62821 -26.72925 0.02166 0.02096 -0.01915
-------------------------------------------------------------------------------------
Total -67.49083 -67.77106 3.62211 0.41926 -0.80193 -0.22907
in kB -34.96410 -35.10928 1.87646 0.21720 -0.41545 -0.11867
external pressure = -22.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.990E+00 0.991E+00 0.288E+04 -.998E+00 -.973E+00 -.288E+04 0.828E-02 -.190E-01 -.102E+01 -.928E-04 -.557E-04 -.314E-02
0.247E+00 -.217E+01 0.106E+04 -.250E+00 0.219E+01 -.106E+04 0.646E-02 -.126E-01 -.374E+00 -.775E-03 0.830E-04 -.816E-02
-.223E+01 0.377E+00 0.107E+04 0.223E+01 -.351E+00 -.107E+04 -.177E-02 -.264E-01 -.423E+00 -.959E-03 0.389E-03 -.789E-02
-.284E+01 -.298E+01 0.107E+04 0.285E+01 0.301E+01 -.107E+04 -.289E-02 -.240E-01 -.380E+00 -.590E-03 -.241E-03 -.794E-02
0.397E+01 0.655E+00 0.107E+04 -.395E+01 -.620E+00 -.107E+04 -.119E-01 -.359E-01 -.338E+00 -.631E-03 0.198E-03 -.837E-02
-.215E+00 0.146E+01 0.106E+04 0.217E+00 -.146E+01 -.106E+04 0.655E-04 0.665E-02 -.391E+00 -.439E-03 -.734E-03 -.817E-02
0.334E+01 0.441E+01 0.106E+04 -.328E+01 -.440E+01 -.106E+04 -.562E-01 -.719E-02 -.413E+00 -.205E-03 -.730E-03 -.835E-02
0.434E+00 -.196E+01 0.106E+04 -.415E+00 0.198E+01 -.106E+04 -.207E-01 -.146E-01 -.359E+00 -.215E-03 -.999E-03 -.792E-02
0.112E+01 0.266E+01 0.106E+04 -.106E+01 -.265E+01 -.106E+04 -.634E-01 -.131E-01 -.454E+00 -.521E-03 -.472E-03 -.783E-02
-.379E+01 0.439E+00 0.108E+04 0.377E+01 -.398E+00 -.108E+04 0.235E-01 -.441E-01 -.397E+00 0.630E-03 0.798E-03 -.773E-02
-.327E+00 -.606E+01 0.107E+04 0.328E+00 0.605E+01 -.107E+04 -.469E-02 0.780E-02 -.360E+00 0.934E-03 0.309E-03 -.769E-02
0.198E+01 0.690E+00 0.108E+04 -.199E+01 -.689E+00 -.108E+04 -.974E-03 -.192E-02 -.327E+00 0.957E-03 0.569E-03 -.816E-02
0.281E+01 -.534E+01 0.107E+04 -.282E+01 0.533E+01 -.107E+04 0.880E-02 0.933E-02 -.357E+00 0.430E-03 0.668E-03 -.798E-02
-.314E+01 0.415E+01 0.106E+04 0.312E+01 -.415E+01 -.106E+04 0.176E-01 -.134E-02 -.411E+00 0.838E-04 0.310E-03 -.752E-02
-.285E+00 0.757E+00 0.106E+04 0.267E+00 -.777E+00 -.106E+04 0.193E-01 0.205E-01 -.426E+00 0.232E-03 0.359E-04 -.770E-02
-.859E+00 0.588E+01 0.107E+04 0.819E+00 -.589E+01 -.107E+04 0.395E-01 0.450E-02 -.415E+00 0.643E-03 0.328E-04 -.799E-02
0.170E+00 -.281E+01 0.105E+04 -.170E+00 0.272E+01 -.105E+04 -.148E-02 0.926E-01 -.508E+00 0.423E-03 -.222E-03 -.746E-02
0.102E+02 0.176E+02 -.744E+03 -.102E+02 -.176E+02 0.744E+03 -.325E-01 0.651E-02 0.297E+00 0.688E-03 -.105E-03 -.746E-02
0.156E+02 -.565E+01 -.736E+03 -.156E+02 0.566E+01 0.736E+03 0.134E-01 -.179E-02 0.366E+00 0.344E-03 0.696E-03 -.752E-02
0.102E+02 0.956E+01 -.769E+03 -.102E+02 -.955E+01 0.768E+03 0.299E-01 -.842E-02 0.369E+00 -.798E-03 -.543E-03 -.746E-02
0.212E+01 -.377E+01 -.766E+03 -.215E+01 0.374E+01 0.766E+03 0.254E-01 0.269E-01 0.418E+00 -.111E-02 0.150E-03 -.764E-02
0.237E+01 0.146E+02 -.780E+03 -.235E+01 -.146E+02 0.780E+03 -.204E-01 0.175E-01 0.372E+00 0.479E-03 -.277E-03 -.750E-02
-.440E+01 -.561E+01 -.782E+03 0.441E+01 0.560E+01 0.782E+03 -.977E-03 0.336E-02 0.406E+00 -.682E-03 -.381E-03 -.780E-02
0.304E+01 0.616E+01 -.783E+03 -.304E+01 -.619E+01 0.783E+03 0.149E-02 0.314E-01 0.384E+00 -.457E-03 -.983E-03 -.770E-02
0.670E+01 -.607E+01 -.776E+03 -.669E+01 0.613E+01 0.775E+03 -.153E-01 -.603E-01 0.397E+00 0.823E-04 0.604E-03 -.757E-02
-.168E+02 -.746E+01 -.744E+03 0.168E+02 0.745E+01 0.744E+03 0.690E-02 0.161E-01 0.369E+00 -.445E-03 0.219E-03 -.797E-02
-.936E+01 0.151E+02 -.742E+03 0.944E+01 -.151E+02 0.742E+03 -.778E-01 0.671E-02 0.403E+00 0.747E-03 0.379E-03 -.764E-02
-.140E+01 -.918E+01 -.719E+03 0.140E+01 0.921E+01 0.719E+03 -.590E-02 -.159E-01 0.247E+00 0.120E-02 0.761E-03 -.782E-02
-.103E+02 0.619E+01 -.771E+03 0.103E+02 -.627E+01 0.771E+03 -.292E-02 0.780E-01 0.415E+00 -.642E-03 -.100E-03 -.756E-02
-.623E+01 -.167E+02 -.754E+03 0.622E+01 0.168E+02 0.754E+03 0.620E-02 -.714E-01 0.449E+00 -.141E-03 -.424E-03 -.806E-02
-.148E+01 -.160E+01 -.788E+03 0.146E+01 0.160E+01 0.788E+03 0.217E-01 0.201E-02 0.374E+00 -.414E-03 -.647E-03 -.768E-02
0.426E+01 -.197E+02 -.775E+03 -.427E+01 0.196E+02 0.774E+03 0.403E-02 0.906E-01 0.228E+00 0.739E-03 0.566E-03 -.774E-02
-.386E+01 0.668E+01 -.785E+03 0.387E+01 -.668E+01 0.785E+03 -.143E-01 -.259E-02 0.377E+00 0.391E-03 0.743E-04 -.751E-02
0.128E+02 0.573E+02 -.242E+04 -.129E+02 -.579E+02 0.242E+04 0.914E-01 0.628E+00 0.170E+01 0.725E-03 0.291E-03 -.246E-02
0.270E+02 0.601E+02 -.261E+04 -.270E+02 -.603E+02 0.260E+04 -.167E-01 0.173E+00 0.998E+00 0.229E-03 -.314E-03 -.218E-02
0.695E+02 0.543E+02 -.251E+04 -.700E+02 -.551E+02 0.250E+04 0.464E+00 0.824E+00 0.220E+01 0.291E-04 -.358E-04 -.200E-02
-.130E+02 0.664E+02 -.259E+04 0.130E+02 -.665E+02 0.258E+04 -.257E-01 0.584E-01 0.934E+00 0.440E-03 0.412E-04 -.254E-02
0.215E+02 -.827E+02 -.246E+04 -.212E+02 0.835E+02 0.246E+04 -.339E+00 -.824E+00 0.224E+01 0.651E-03 0.482E-03 -.248E-02
0.107E+02 -.241E+02 -.263E+04 -.107E+02 0.241E+02 0.262E+04 0.603E-01 -.717E-01 0.897E+00 0.262E-03 0.387E-03 -.262E-02
0.514E+02 -.270E+02 -.257E+04 -.518E+02 0.273E+02 0.257E+04 0.381E+00 -.232E+00 0.119E+01 -.232E-03 0.362E-03 -.226E-02
0.839E+01 0.846E+01 -.264E+04 -.841E+01 -.842E+01 0.264E+04 0.189E-01 -.431E-01 0.988E+00 0.194E-05 0.142E-04 -.244E-02
0.129E+02 0.177E+02 -.264E+04 -.129E+02 -.178E+02 0.264E+04 0.406E-01 0.109E+00 0.985E+00 -.463E-03 -.466E-03 -.239E-02
-.126E+01 0.123E+02 -.262E+04 0.117E+01 -.123E+02 0.262E+04 0.937E-01 0.801E-02 0.993E+00 -.692E-03 -.158E-03 -.236E-02
-.273E+02 0.188E+02 -.263E+04 0.273E+02 -.189E+02 0.263E+04 0.211E-01 0.423E-01 0.964E+00 -.209E-03 -.916E-04 -.273E-02
-.794E+02 0.238E+02 -.252E+04 0.797E+02 -.240E+02 0.252E+04 -.198E+00 0.156E+00 0.659E+00 -.645E-04 0.125E-03 -.278E-02
-.126E+02 -.228E+02 -.263E+04 0.126E+02 0.229E+02 0.263E+04 -.297E-01 -.298E-01 0.948E+00 -.298E-03 -.493E-03 -.269E-02
-.422E+02 -.829E+02 -.246E+04 0.426E+02 0.830E+02 0.246E+04 -.393E+00 -.180E+00 0.628E-01 0.158E-03 0.456E-04 -.308E-02
-.615E+01 -.514E+02 -.262E+04 0.620E+01 0.515E+02 0.262E+04 -.557E-01 -.111E+00 0.926E+00 0.303E-04 -.126E-03 -.287E-02
-.362E+02 -.288E+02 -.261E+04 0.363E+02 0.288E+02 0.261E+04 -.313E-01 -.269E-01 0.929E+00 -.590E-03 -.613E-04 -.266E-02
-.431E+02 0.605E+02 -.265E+03 0.443E+02 -.632E+02 0.265E+03 -.240E+01 0.471E+01 -.176E+00 0.107E-04 -.506E-06 0.169E-03
-.507E+02 -.520E+02 -.262E+03 0.539E+02 0.554E+02 0.258E+03 -.339E+01 -.338E+01 0.433E+01 0.815E-05 -.206E-05 0.122E-03
-.326E+02 0.298E+02 -.318E+03 0.391E+02 -.331E+02 0.321E+03 -.663E+01 0.344E+01 -.295E+01 0.260E-04 -.103E-05 0.193E-03
0.214E+02 -.906E+02 -.333E+03 -.220E+02 0.982E+02 0.336E+03 0.437E+00 -.766E+01 -.293E+01 0.879E-05 0.114E-04 0.192E-03
-.275E+02 -.110E+03 -.170E+04 -.110E+01 0.116E+03 0.171E+04 0.300E+02 -.793E+01 -.136E+02 0.103E-03 0.266E-04 0.952E-03
0.161E+03 -.690E+01 -.182E+04 -.191E+03 -.147E+02 0.180E+04 0.306E+02 0.217E+02 0.239E+02 0.612E-04 0.199E-04 0.115E-02
-.200E+03 0.281E+03 -.160E+04 0.222E+03 -.321E+03 0.159E+04 -.219E+02 0.397E+02 0.121E+02 0.429E-05 -.218E-04 0.106E-02
0.267E+03 0.102E+02 -.163E+04 -.315E+03 -.119E+02 0.164E+04 0.482E+02 0.173E+01 -.479E+01 -.349E-05 -.325E-04 0.119E-02
-.163E+03 -.170E+03 -.171E+04 0.167E+03 0.176E+03 0.172E+04 -.447E+01 -.629E+01 -.688E+01 -.153E-04 -.453E-04 0.116E-02
-----------------------------------------------------------------------------------------------
-.705E+02 -.465E+02 -.925E+01 -.682E-12 0.568E-13 0.136E-10 0.705E+02 0.465E+02 0.958E+01 0.160E-03 -.670E-04 -.326E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00206 6.36565 0.01866 0.001830 -0.001664 -0.010297
9.61877 8.76636 0.01630 0.001434 -0.001431 -0.005119
8.23233 6.36660 0.01724 0.001684 -0.000973 -0.009934
6.84447 8.76674 0.02528 0.001067 -0.001687 -0.006641
12.38748 3.96439 0.01982 0.001944 -0.000147 -0.008261
11.00379 1.56224 0.03053 0.000530 -0.000072 -0.003128
9.61784 3.96415 0.02059 0.001390 -0.001042 -0.010232
2.68863 1.56545 0.02059 0.002281 0.000613 -0.005040
15.16045 8.76616 0.03086 0.002022 -0.001175 -0.005106
13.77237 6.36725 0.01614 0.002586 -0.001180 -0.004312
12.38757 8.76577 0.02332 0.002245 -0.001337 -0.003260
5.45924 6.36631 0.01501 0.002073 0.000336 -0.008963
8.23107 1.56253 0.02597 0.001906 -0.000780 -0.006556
6.84666 3.96363 0.01868 0.002035 -0.000823 -0.012931
5.46002 1.56295 0.02439 0.000513 -0.000813 -0.008678
4.07337 3.96412 0.01423 0.000650 -0.001167 -0.011675
12.38802 7.16083 2.31646 0.002397 -0.000023 -0.006996
11.00365 4.75747 2.31473 0.004288 -0.000291 -0.015573
9.61854 7.16382 2.31201 0.004167 0.001801 -0.014260
13.77442 4.76012 2.30685 0.001336 -0.000050 -0.009143
11.00361 9.56111 2.32252 0.001266 0.001438 -0.007789
4.07683 2.36173 2.31700 -0.000555 0.000406 -0.009964
8.23399 9.56588 2.31296 -0.001164 0.005887 -0.014532
12.39250 2.35835 2.32159 -0.001199 0.000299 -0.011865
8.23131 4.76029 2.30967 -0.002264 -0.002241 -0.017159
6.84363 7.16084 2.31253 -0.002550 0.000374 -0.011606
5.45837 4.75933 2.30491 -0.005617 -0.000689 -0.018054
15.16039 7.15898 2.31619 0.000733 0.000180 -0.005272
9.61864 2.35626 2.32081 -0.001515 0.000942 -0.009791
13.77371 9.56047 2.32578 0.001710 -0.000083 -0.005991
6.84567 2.35907 2.31944 -0.000154 -0.002049 -0.015351
16.54709 9.55503 2.33375 -0.000940 0.000556 -0.007152
5.46017 3.15177 4.56851 -0.013614 -0.007779 -0.030365
4.06874 5.55313 4.55345 -0.003930 -0.000565 -0.007792
2.68352 3.15243 4.57210 -0.004287 -0.001199 -0.014812
12.38408 5.55100 4.56630 -0.000219 0.001830 -0.008743
6.84635 0.75618 4.58474 0.000277 -0.001936 -0.010137
11.00242 7.95713 4.57817 0.000914 -0.000683 -0.011337
4.07277 0.75830 4.57975 -0.000786 0.000211 -0.011737
13.77362 7.96163 4.57597 0.000311 0.001113 -0.005204
9.62145 5.55319 4.56105 0.006225 -0.001851 -0.030472
8.23845 3.15131 4.56747 0.003882 -0.002365 -0.025128
6.84423 5.55517 4.55327 -0.009150 0.005648 -0.026803
11.00510 3.14681 4.57596 0.002823 -0.000354 -0.015437
8.23095 7.97207 4.55790 -0.000011 0.018327 -0.029203
1.29967 0.75480 4.58411 -0.000626 0.000173 -0.010105
5.45913 7.95021 4.58924 -0.001241 0.001871 -0.008896
9.61811 0.75254 4.58879 -0.000519 -0.000010 -0.008587
6.84441 3.93657 6.83147 -0.024913 -0.005781 -0.096635
5.45609 1.54350 6.88211 -0.002424 -0.005637 -0.010812
4.05322 3.93741 6.83705 -0.005548 -0.005035 -0.012407
8.23096 1.54808 6.88576 0.000812 0.000866 -0.018046
5.45310 6.34831 6.84755 -0.006534 -0.001276 0.001916
15.15340 8.75394 6.88996 -0.003449 0.001361 -0.009742
13.75276 6.35857 6.84091 -0.004081 -0.001520 -0.004174
12.38382 8.75565 6.88384 -0.000677 -0.002250 -0.008757
2.67988 1.54473 6.88156 -0.001318 -0.000883 -0.011990
12.37864 3.94966 6.87439 0.003909 -0.000744 -0.011517
10.99859 1.54868 6.88832 0.001445 0.002052 -0.014511
9.62488 3.94678 6.86323 0.008293 0.004747 -0.054858
9.61603 8.75684 6.87685 0.001731 0.009239 -0.013885
8.24590 6.37636 6.80960 0.001241 -0.038767 0.053685
6.84607 8.75607 6.88180 -0.001677 0.004615 -0.012617
11.00049 6.35346 6.87375 0.004957 0.000914 -0.009503
8.23048 3.94769 9.48876 -1.170756 2.008104 -0.621646
8.25841 5.44341 8.74870 -0.181108 0.096624 0.293414
5.54800 4.88433 9.59718 -0.154542 0.098331 0.030564
4.69683 6.19008 9.58507 -0.099266 -0.072134 0.089326
7.72327 4.91512 9.43992 1.378007 -1.652964 -1.072074
4.72522 5.28181 9.22588 0.244058 0.136676 0.150614
8.49578 3.25171 10.94898 0.296250 -0.486372 0.559570
6.39021 4.40709 11.55237 0.307829 0.006052 0.383717
7.84733 4.47494 11.45111 -0.598418 -0.101768 0.975757
-----------------------------------------------------------------------------------
total drift: -0.000380 0.000259 -0.002849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4224932355 eV
energy without entropy= -454.4209747275 energy(sigma->0) = -454.42198707
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 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 0.375 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 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 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 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.215 7.219 7.805
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.363 0.216 7.207 7.786
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.211 7.805
61 0.376 0.216 7.201 7.793
62 0.385 0.229 7.218 7.832
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.019 0.591 0.307 1.917
66 1.123 0.646 0.319 2.088
67 1.150 0.631 0.345 2.126
68 1.174 0.624 0.350 2.148
69 0.151 0.631 0.000 0.782
70 0.148 0.638 0.000 0.786
71 0.153 0.628 0.000 0.781
72 0.154 0.625 0.000 0.779
73 0.524 0.685 0.107 1.316
--------------------------------------------------
tot 29.29 21.32 462.29 512.91
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): 6235.955
User time (sec): 4740.025
System time (sec): 1495.930
Elapsed time (sec): 6241.940
Maximum memory used (kb): 215832.
Average memory used (kb): N/A
Minor page faults: 256612
Major page faults: 0
Voluntary context switches: 3427