iterations/neb1_max2_image05_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 01:45:55
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 17 2.77 28 2.77 22 2.77 27 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77
38 2.77 11 2.80 15 2.80 2 2.81
22 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 18 2.77 20 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 27 2.77 42 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 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.79 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 42 2.77 30 2.77 21 2.77 27 2.77 22 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.76 30 2.77 29 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.82
33 0.329 0.328 0.157- 31 2.75 22 2.76 39 2.76 37 2.77 51 2.77 43 2.77 27 2.78 34 2.78
49 2.78 42 2.78 35 2.79 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 20 2.78
34 2.78 33 2.79 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 34 2.77 20 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.77 40 2.77 30 2.77 42 2.77 48 2.77 21 2.77 38 2.77 31 2.78
39 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 21 2.77 41 2.77 36 2.77 39 2.77
37 2.77 61 2.80 56 2.80 64 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.76 21 2.77 23 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.158- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 26 2.76 23 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.76 35 2.77 39 2.78 47 2.78 24 2.78
23 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78
26 2.78 28 2.79 63 2.79 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 52 2.76 66 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
62 2.80 51 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.408 0.235- 57 2.75 35 2.75 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79
49 2.80
52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.659 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.81
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.80 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.662 0.235- 66 2.30 64 2.76 61 2.76 41 2.77 63 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.79 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 61 2.77 58 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.360 0.326- 71 1.19 66 1.97
66 0.454 0.553 0.306- 69 0.88 65 1.97 62 2.30 49 2.76
67 0.241 0.508 0.331- 70 0.96 68 1.55
68 0.104 0.649 0.331- 70 0.94 67 1.55
69 0.433 0.566 0.335- 66 0.88
70 0.154 0.562 0.316- 68 0.94 67 0.96
71 0.596 0.354 0.366- 65 1.19
72 0.344 0.463 0.387-
73 0.461 0.467 0.387-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660590940 0.663010530 0.000749710
0.410832330 0.913065050 0.000589930
0.410817380 0.663135780 0.000900500
0.160697300 0.913028670 0.001145280
0.910484290 0.412906620 0.000768780
0.910941110 0.162671710 0.001112500
0.660855840 0.412945220 0.000945490
0.160846980 0.162839210 0.000638050
0.910715110 0.913026800 0.001288120
0.910378260 0.663235230 0.000664320
0.660545000 0.913018970 0.000835230
0.160694300 0.663130740 0.000780610
0.660865780 0.162758980 0.000991090
0.411058780 0.412819660 0.000864550
0.410922350 0.162749070 0.000857300
0.160766210 0.412856190 0.000561330
0.744179620 0.745776700 0.079806960
0.744512840 0.495327450 0.079931560
0.494310160 0.746040930 0.079776460
0.994105780 0.495593270 0.079326000
0.494410500 0.995674520 0.080000670
0.244448240 0.245587470 0.079638730
0.244521420 0.995981320 0.079764120
0.994690390 0.245051990 0.079878650
0.494467520 0.495638130 0.079828540
0.244174730 0.745592090 0.079950610
0.244406470 0.495357610 0.079449040
0.994474790 0.745495060 0.079958630
0.744895240 0.245044770 0.080049350
0.744272720 0.995549230 0.080182330
0.494567400 0.245476110 0.079961650
0.994913140 0.994638220 0.080605500
0.328509990 0.327603650 0.157291020
0.077689060 0.577762360 0.156783860
0.077170420 0.327686220 0.157087130
0.827685010 0.577775200 0.157287000
0.578149540 0.078448790 0.157950550
0.577872490 0.828332860 0.157779200
0.327674710 0.078637800 0.157716640
0.827583150 0.828980120 0.157667130
0.578485410 0.577938690 0.157442290
0.579334630 0.327760010 0.157540630
0.327834430 0.578071000 0.157152540
0.828445800 0.327216610 0.157883820
0.327282410 0.829616060 0.157352920
0.077715490 0.077960600 0.157990570
0.078685870 0.826885030 0.158660560
0.828501620 0.077741730 0.158208820
0.413131630 0.408823110 0.235695830
0.411689190 0.159988050 0.236933070
0.160439430 0.408421040 0.234862540
0.661943330 0.160321440 0.237256760
0.161799130 0.659359650 0.236618470
0.910839840 0.911015600 0.237420130
0.909309820 0.661371180 0.235386050
0.661031540 0.911224640 0.237086220
0.161029920 0.160172150 0.236897170
0.910578970 0.410690130 0.236732520
0.911280510 0.160675800 0.237433240
0.662166800 0.410701230 0.237164320
0.411276290 0.911338960 0.236937130
0.412011010 0.662257390 0.235310420
0.161493270 0.911328520 0.237294830
0.661157060 0.661251940 0.236917480
0.576473340 0.360053030 0.325999310
0.453802530 0.553419690 0.305624420
0.241401690 0.507849520 0.331147100
0.103780690 0.649366470 0.331023080
0.433409160 0.566146100 0.335297130
0.153550700 0.562221020 0.316133240
0.595765230 0.354331990 0.366296660
0.343703920 0.463388910 0.387389230
0.461116150 0.467161820 0.387328780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66059094 0.66301053 0.00074971
0.41083233 0.91306505 0.00058993
0.41081738 0.66313578 0.00090050
0.16069730 0.91302867 0.00114528
0.91048429 0.41290662 0.00076878
0.91094111 0.16267171 0.00111250
0.66085584 0.41294522 0.00094549
0.16084698 0.16283921 0.00063805
0.91071511 0.91302680 0.00128812
0.91037826 0.66323523 0.00066432
0.66054500 0.91301897 0.00083523
0.16069430 0.66313074 0.00078061
0.66086578 0.16275898 0.00099109
0.41105878 0.41281966 0.00086455
0.41092235 0.16274907 0.00085730
0.16076621 0.41285619 0.00056133
0.74417962 0.74577670 0.07980696
0.74451284 0.49532745 0.07993156
0.49431016 0.74604093 0.07977646
0.99410578 0.49559327 0.07932600
0.49441050 0.99567452 0.08000067
0.24444824 0.24558747 0.07963873
0.24452142 0.99598132 0.07976412
0.99469039 0.24505199 0.07987865
0.49446752 0.49563813 0.07982854
0.24417473 0.74559209 0.07995061
0.24440647 0.49535761 0.07944904
0.99447479 0.74549506 0.07995863
0.74489524 0.24504477 0.08004935
0.74427272 0.99554923 0.08018233
0.49456740 0.24547611 0.07996165
0.99491314 0.99463822 0.08060550
0.32850999 0.32760365 0.15729102
0.07768906 0.57776236 0.15678386
0.07717042 0.32768622 0.15708713
0.82768501 0.57777520 0.15728700
0.57814954 0.07844879 0.15795055
0.57787249 0.82833286 0.15777920
0.32767471 0.07863780 0.15771664
0.82758315 0.82898012 0.15766713
0.57848541 0.57793869 0.15744229
0.57933463 0.32776001 0.15754063
0.32783443 0.57807100 0.15715254
0.82844580 0.32721661 0.15788382
0.32728241 0.82961606 0.15735292
0.07771549 0.07796060 0.15799057
0.07868587 0.82688503 0.15866056
0.82850162 0.07774173 0.15820882
0.41313163 0.40882311 0.23569583
0.41168919 0.15998805 0.23693307
0.16043943 0.40842104 0.23486254
0.66194333 0.16032144 0.23725676
0.16179913 0.65935965 0.23661847
0.91083984 0.91101560 0.23742013
0.90930982 0.66137118 0.23538605
0.66103154 0.91122464 0.23708622
0.16102992 0.16017215 0.23689717
0.91057897 0.41069013 0.23673252
0.91128051 0.16067580 0.23743324
0.66216680 0.41070123 0.23716432
0.41127629 0.91133896 0.23693713
0.41201101 0.66225739 0.23531042
0.16149327 0.91132852 0.23729483
0.66115706 0.66125194 0.23691748
0.57647334 0.36005303 0.32599931
0.45380253 0.55341969 0.30562442
0.24140169 0.50784952 0.33114710
0.10378069 0.64936647 0.33102308
0.43340916 0.56614610 0.33529713
0.15355070 0.56222102 0.31613324
0.59576523 0.35433199 0.36629666
0.34370392 0.46338891 0.38738923
0.46111615 0.46716182 0.38732878
position of ions in cartesian coordinates (Angst):
10.99926998 6.36591964 0.02178088
9.61638602 8.76682718 0.01713889
8.23075011 6.36712223 0.02616170
6.84296258 8.76647787 0.03327315
12.38337399 3.96453788 0.02233491
11.00127425 1.56189832 0.03232081
9.61598260 3.96490850 0.02746877
2.68598505 1.56350658 0.01853689
15.15832379 8.76645992 0.03742299
13.76988234 6.36807710 0.01930010
12.38466969 8.76638474 0.02426545
5.45763289 6.36707384 0.02267860
8.22919814 1.56273625 0.02879356
6.84581184 3.96370293 0.02511726
5.45804569 1.56264110 0.02490663
4.07104594 3.96405367 0.01630799
12.38481926 7.16060202 2.31858471
11.00016099 4.75590447 2.32220464
9.61600658 7.16313903 2.31769861
13.76884622 4.75845675 2.30461166
11.00095012 9.56000500 2.32421245
4.07157452 2.35801700 2.31369722
8.23215591 9.56295075 2.31734011
12.38646492 2.35287557 2.32066748
8.22965607 4.75888747 2.31921166
6.84029226 7.15882948 2.32275809
5.45569946 4.75619405 2.30818627
15.15825523 7.15789784 2.32299109
9.61697135 2.35280624 2.32562673
13.77045273 9.55880202 2.32949012
6.84400302 2.35694777 2.32307883
16.54422757 9.55005492 2.34178422
5.45821115 3.14549832 4.56968357
4.06412693 5.54740624 4.55494935
2.67209249 3.14629112 4.56376008
12.37932732 5.54752953 4.56956678
6.84476232 0.75322890 4.58884451
10.99863480 7.95326798 4.58386638
4.06882099 0.75504369 4.58204886
13.77073967 7.95948267 4.58061048
9.61738287 5.54909928 4.57407833
8.23994533 3.14699962 4.57693535
6.83917427 5.55036966 4.56566040
10.99880336 3.14178214 4.58690584
8.22748129 7.96558867 4.57148192
1.29379439 0.74854153 4.59000719
5.45617728 7.93936659 4.60947201
9.61647095 0.74644004 4.59634788
6.84663865 3.92532991 6.84753244
5.45124199 1.53613106 6.88347725
4.04283694 3.92146942 6.82332336
8.22763245 1.53933212 6.89288123
5.44897718 6.33086558 6.87433736
15.14855767 8.74714931 6.89762752
13.74770338 6.35017936 6.83853259
12.38011713 8.74915641 6.88792663
2.67322858 1.53789870 6.88243427
12.37213670 3.94325617 6.87765079
10.99397292 1.54273452 6.89800840
9.61807764 3.94336275 6.89019562
9.61173967 8.75025406 6.88359520
8.23911445 6.35868834 6.83633535
6.84236273 8.75015382 6.89398725
10.99579784 6.34903447 6.88302432
8.38723721 3.45706222 9.47106638
8.09911657 5.31367921 8.87912668
5.49163403 4.87613558 9.62062210
4.75033592 6.23491570 9.61701902
7.94356554 5.43587230 9.74119048
4.81904463 5.39818550 9.18443325
8.56941014 3.40213145 10.64180161
6.37938338 4.44924542 11.25459165
7.70203583 4.48547115 11.25283544
--------------------------------------------------------------------------------------------------------
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 4608 (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 : 9008
total energy-change (2. order) : 0.4237184E+04 (-0.2539860E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.985870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963910
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404523.08497620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66185826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00098721
eigenvalues EBANDS = 2464.59906706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.18410316 eV
energy without entropy = 4237.18509037 energy(sigma->0) = 4237.18443223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4339247E+04 (-0.3936115E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.985870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963910
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404523.08497620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66185826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00259915
eigenvalues EBANDS = -1874.65107910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.06245664 eV
energy without entropy = -102.06505579 energy(sigma->0) = -102.06332302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3230683E+03 (-0.3025032E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.985870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963910
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404523.08497620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66185826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00502052
eigenvalues EBANDS = -2197.72180328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.13075944 eV
energy without entropy = -425.13577996 energy(sigma->0) = -425.13243295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8388540E+01 (-0.8296008E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.985870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963910
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404523.08497620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66185826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00837842
eigenvalues EBANDS = -2206.11370148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51929975 eV
energy without entropy = -433.52767817 energy(sigma->0) = -433.52209256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.2955814E+00 (-0.2946231E+00)
number of electron 674.0000009 magnetization 69.7865495
augmentation part 188.7185020 magnetization 54.5854675
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.985870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10339E+02 rms(broyden)= 0.10339E+02
rms(prec ) = 0.10406E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963910
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404523.08497620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66185826
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00844884
eigenvalues EBANDS = -2206.40935334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.81488118 eV
energy without entropy = -433.82333002 energy(sigma->0) = -433.81769746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.5778667E+02 (-0.1152511E+02)
number of electron 674.0000010 magnetization 66.4576348
augmentation part 198.7254525 magnetization 47.9656365
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.216677 electrons x Angstroem
Tr[quadrupol] -14335.529814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction 1.835047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70113E+01 rms(broyden)= 0.70111E+01
rms(prec ) = 0.72429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48600023
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403789.15843564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.28389060
PAW double counting = 52370.20848025 -50661.64813476
entropy T*S EENTRO = 0.00016888
eigenvalues EBANDS = -2802.69775855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.02821054 eV
energy without entropy = -376.02837942 energy(sigma->0) = -376.02826684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1875946E+03 (-0.2240980E+02)
number of electron 674.0000009 magnetization 64.0338187
augmentation part 191.9481804 magnetization 48.7854710
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.121439 electrons x Angstroem
Tr[quadrupol] -14356.171849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.285048 eV
added-field ion interaction -54.375309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10377E+02 rms(broyden)= 0.10377E+02
rms(prec ) = 0.12460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8568
1.4020 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.99197011
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404596.53827243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.73236361
PAW double counting = 57928.02782113 -56265.53656474
entropy T*S EENTRO = -0.01308356
eigenvalues EBANDS = -2066.78466284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.62285027 eV
energy without entropy = -563.60976671 energy(sigma->0) = -563.61848908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.5900489E+02 (-0.1064066E+02)
number of electron 674.0000010 magnetization 62.6428491
augmentation part 198.7995731 magnetization 48.1424660
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.128505 electrons x Angstroem
Tr[quadrupol] -14353.611626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.286340 eV
added-field ion interaction 91.835680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86078E+01 rms(broyden)= 0.86065E+01
rms(prec ) = 0.10733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
1.6192 0.4323 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.20166722
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404147.36330338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.66954904
PAW double counting = 60983.26423724 -59352.93847620
entropy T*S EENTRO = 0.00876609
eigenvalues EBANDS = -2573.95798220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.61796373 eV
energy without entropy = -504.62672983 energy(sigma->0) = -504.62088576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.9900137E+02 (-0.4546648E+01)
number of electron 674.0000010 magnetization 60.4269885
augmentation part 201.2921263 magnetization 49.2581421
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.425538 electrons x Angstroem
Tr[quadrupol] -14341.230512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059452 eV
added-field ion interaction -46.099247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48982E+01 rms(broyden)= 0.48965E+01
rms(prec ) = 0.67670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
1.9177 0.7246 0.3482 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.49362829
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403910.67779858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87667365
PAW double counting = 62145.89481405 -60527.46894829
entropy T*S EENTRO = -0.03913156
eigenvalues EBANDS = -2563.19341282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.61659681 eV
energy without entropy = -405.57746524 energy(sigma->0) = -405.60355295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.2205081E+02 (-0.5803406E+01)
number of electron 674.0000010 magnetization 58.2587571
augmentation part 199.4723819 magnetization 43.4679912
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.565247 electrons x Angstroem
Tr[quadrupol] -14357.657727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071676 eV
added-field ion interaction 64.627568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59086E+01 rms(broyden)= 0.59083E+01
rms(prec ) = 0.75466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.1513 0.8145 0.3404 0.2805 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.20821912
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404226.94740539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.57995746
PAW double counting = 62828.86473873 -61212.47359116
entropy T*S EENTRO = -0.01592957
eigenvalues EBANDS = -2376.38097924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.66741161 eV
energy without entropy = -427.65148204 energy(sigma->0) = -427.66210175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9631
total energy-change (2. order) : 0.4472385E+02 (-0.1139137E+01)
number of electron 674.0000010 magnetization 57.5803169
augmentation part 200.5459242 magnetization 42.7845537
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.126468 electrons x Angstroem
Tr[quadrupol] -14354.511534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction 2.203061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35828E+01 rms(broyden)= 0.35827E+01
rms(prec ) = 0.41348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.9259 0.7688 0.7688 0.2748 0.2748 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85492061
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404245.68248273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73141476
PAW double counting = 63534.42748514 -61923.61967908
entropy T*S EENTRO = 0.00132843
eigenvalues EBANDS = -2248.15412453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94355895 eV
energy without entropy = -382.94488738 energy(sigma->0) = -382.94400176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.7617673E+01 (-0.7996832E+00)
number of electron 674.0000010 magnetization 56.4952947
augmentation part 201.1318969 magnetization 40.3162494
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.322252 electrons x Angstroem
Tr[quadrupol] -14350.567888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003038 eV
added-field ion interaction -1.116764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27618E+01 rms(broyden)= 0.27617E+01
rms(prec ) = 0.35749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.9188 0.7702 0.7702 0.4780 0.2710 0.2710 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53252486
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404146.51804136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82055036
PAW double counting = 62968.91662627 -61349.99208711
entropy T*S EENTRO = -0.00228220
eigenvalues EBANDS = -2346.58075502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.32588575 eV
energy without entropy = -375.32360355 energy(sigma->0) = -375.32512502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.8046203E+00 (-0.4550878E+00)
number of electron 674.0000010 magnetization 55.1681935
augmentation part 201.0396486 magnetization 39.2603356
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.123638 electrons x Angstroem
Tr[quadrupol] -14348.594422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 0.678202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18662E+01 rms(broyden)= 0.18661E+01
rms(prec ) = 0.21614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
1.9981 0.7984 0.7984 0.6783 0.2719 0.2719 0.1209 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33008194
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404113.55211749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21482196
PAW double counting = 62917.85133792 -61296.53909147
entropy T*S EENTRO = -0.00813623
eigenvalues EBANDS = -2380.31574049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52126542 eV
energy without entropy = -374.51312918 energy(sigma->0) = -374.51855334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.1190649E+01 (-0.2190985E+00)
number of electron 674.0000010 magnetization 53.6783466
augmentation part 200.9187031 magnetization 37.3933813
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.214661 electrons x Angstroem
Tr[quadrupol] -14348.393987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction 0.103438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13158E+01 rms(broyden)= 0.13157E+01
rms(prec ) = 0.14823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
2.0262 0.8321 0.8321 0.5511 0.3793 0.2854 0.2854 0.1209 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75441712
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404114.67626932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87018544
PAW double counting = 63095.97480979 -61475.59379529
entropy T*S EENTRO = -0.01380148
eigenvalues EBANDS = -2376.52503899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71191427 eV
energy without entropy = -375.69811279 energy(sigma->0) = -375.70731378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.3906009E+01 (-0.9726904E-01)
number of electron 674.0000010 magnetization 50.8592338
augmentation part 200.8685451 magnetization 34.4162683
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.232812 electrons x Angstroem
Tr[quadrupol] -14348.969287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 0.806810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11227E+01 rms(broyden)= 0.11226E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.0995 1.0309 1.0309 0.6603 0.6603 0.6675 0.2724 0.2724 0.1209 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45755103
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404132.26279161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.97424416
PAW double counting = 63175.31177205 -61555.52839451
entropy T*S EENTRO = -0.00304457
eigenvalues EBANDS = -2360.06483807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61792308 eV
energy without entropy = -379.61487851 energy(sigma->0) = -379.61690822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.5243561E+01 (-0.2119182E+00)
number of electron 674.0000010 magnetization 48.0111568
augmentation part 200.6430624 magnetization 32.4388273
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.106623 electrons x Angstroem
Tr[quadrupol] -14350.001909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 0.687624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11195E+01 rms(broyden)= 0.11195E+01
rms(prec ) = 0.12086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.2119 1.1301 1.1301 0.8924 0.6560 0.6560 0.2744 0.2744 0.1209 0.1985
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33961900
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404169.70352312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72440867
PAW double counting = 63265.66935679 -61646.48028986
entropy T*S EENTRO = 0.00472389
eigenvalues EBANDS = -2323.91335789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.86148407 eV
energy without entropy = -384.86620796 energy(sigma->0) = -384.86305870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.3570421E+01 (-0.1229638E+00)
number of electron 674.0000010 magnetization 45.8951426
augmentation part 200.4908974 magnetization 30.8318943
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.061447 electrons x Angstroem
Tr[quadrupol] -14350.666219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 0.212945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81392E+00 rms(broyden)= 0.81390E+00
rms(prec ) = 0.87272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.1270 1.4441 0.9763 0.9763 0.6229 0.6229 0.5471 0.2723 0.2723 0.1209
0.1968 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86516192
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404194.74616189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.32359589
PAW double counting = 63284.71394694 -61665.49380087
entropy T*S EENTRO = -0.00307245
eigenvalues EBANDS = -2299.58915317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43190520 eV
energy without entropy = -388.42883274 energy(sigma->0) = -388.43088104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.2659191E+01 (-0.6765554E-01)
number of electron 674.0000010 magnetization 43.2571537
augmentation part 200.4417130 magnetization 28.6402751
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.087086 electrons x Angstroem
Tr[quadrupol] -14350.628338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 0.041964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67697E+00 rms(broyden)= 0.67697E+00
rms(prec ) = 0.74209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.1095 2.1095 0.8418 0.8418 0.7087 0.7087 0.6654 0.4036 0.2721 0.2721
0.1209 0.1974 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69406926
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404195.09576860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.79987714
PAW double counting = 63163.66287079 -61543.03317286
entropy T*S EENTRO = 0.00097283
eigenvalues EBANDS = -2301.61752364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09109664 eV
energy without entropy = -391.09206947 energy(sigma->0) = -391.09142091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.3771640E+01 (-0.1000930E+00)
number of electron 674.0000010 magnetization 41.6923698
augmentation part 200.3834377 magnetization 28.1102586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.120618 electrons x Angstroem
Tr[quadrupol] -14350.375822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -3.900550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61460E+00 rms(broyden)= 0.61459E+00
rms(prec ) = 0.66585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
2.1671 2.1671 0.8533 0.8533 0.7781 0.7781 0.5775 0.5775 0.2727 0.2727
0.1209 0.2487 0.1970 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75135200
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404196.00767223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.40126234
PAW double counting = 63032.06216035 -61409.76896389
entropy T*S EENTRO = -0.01444193
eigenvalues EBANDS = -2299.78401138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.86273628 eV
energy without entropy = -394.84829435 energy(sigma->0) = -394.85792231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.1822380E+01 (-0.3487315E-01)
number of electron 674.0000010 magnetization 40.7166121
augmentation part 200.3586351 magnetization 27.9227370
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.107265 electrons x Angstroem
Tr[quadrupol] -14350.563323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -5.068945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57782E+00 rms(broyden)= 0.57781E+00
rms(prec ) = 0.59737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.1501 2.1501 0.8912 0.8912 0.8252 0.8252 0.5827 0.5827 0.1209 0.2751
0.2751 0.2567 0.2567 0.1973 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58304597
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404198.46141780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.15253504
PAW double counting = 62998.92416022 -61376.10570901
entropy T*S EENTRO = -0.02067364
eigenvalues EBANDS = -2297.25463542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.68511619 eV
energy without entropy = -396.66444256 energy(sigma->0) = -396.67822498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.5320351E+00 (-0.1209500E-01)
number of electron 674.0000010 magnetization 37.8967134
augmentation part 200.3532636 magnetization 25.5929836
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.095374 electrons x Angstroem
Tr[quadrupol] -14350.709628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -5.076148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56579E+00 rms(broyden)= 0.56579E+00
rms(prec ) = 0.58317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.2578 2.2578 1.2322 1.2322 0.7725 0.7725 0.6350 0.5590 0.5590 0.4006
0.1209 0.2725 0.2725 0.2433 0.1973 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57591348
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404200.28136817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.85806967
PAW double counting = 62994.08548429 -61371.17282642
entropy T*S EENTRO = -0.02270973
eigenvalues EBANDS = -2295.75729285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.21715127 eV
energy without entropy = -397.19444154 energy(sigma->0) = -397.20958136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12098
total energy-change (2. order) :-0.2057929E+01 (-0.5831708E-01)
number of electron 674.0000010 magnetization 31.3653753
augmentation part 200.3347624 magnetization 20.1927134
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.108021 electrons x Angstroem
Tr[quadrupol] -14350.991106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -6.071586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53580E+00 rms(broyden)= 0.53580E+00
rms(prec ) = 0.55888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
3.4620 2.4064 1.4121 1.4121 0.7620 0.7620 0.8050 0.5887 0.5887 0.4880
0.1209 0.2728 0.2728 0.2882 0.2437 0.1974 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58039999
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404204.83223503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44669333
PAW double counting = 62961.42621707 -61338.20921212
entropy T*S EENTRO = -0.01954103
eigenvalues EBANDS = -2291.16498116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27508051 eV
energy without entropy = -399.25553947 energy(sigma->0) = -399.26856683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14109
total energy-change (2. order) :-0.4446508E+01 (-0.2238349E+00)
number of electron 674.0000010 magnetization 25.1187225
augmentation part 200.2194809 magnetization 16.0697270
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.157332 electrons x Angstroem
Tr[quadrupol] -14351.422334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -7.904346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62029E+00 rms(broyden)= 0.62027E+00
rms(prec ) = 0.70396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
5.9635 2.2819 1.5162 1.5162 0.7898 0.7898 0.8561 0.5783 0.5783 0.5534
0.1209 0.2727 0.2727 0.3354 0.2727 0.2366 0.1974 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74725741
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404210.79870646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.43161588
PAW double counting = 62829.87388788 -61205.33002992
entropy T*S EENTRO = -0.00736168
eigenvalues EBANDS = -2286.13583008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72158852 eV
energy without entropy = -403.71422684 energy(sigma->0) = -403.71913462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13852
total energy-change (2. order) :-0.2845945E+01 (-0.1618722E+00)
number of electron 674.0000010 magnetization 21.5124720
augmentation part 200.0487048 magnetization 14.9398701
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.172105 electrons x Angstroem
Tr[quadrupol] -14352.056641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction -7.106033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63950E+00 rms(broyden)= 0.63949E+00
rms(prec ) = 0.71113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
7.2658 2.2913 1.5879 1.5879 0.8006 0.8006 0.8190 0.5636 0.5636 0.5715
0.3815 0.2728 0.2728 0.1209 0.3187 0.2418 0.2125 0.1970 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54542731
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404215.80776546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37906152
PAW double counting = 62722.02426373 -61096.51550940
entropy T*S EENTRO = -0.02385551
eigenvalues EBANDS = -2283.66673445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.56753380 eV
energy without entropy = -406.54367829 energy(sigma->0) = -406.55958197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12208
total energy-change (2. order) :-0.1235970E+01 (-0.4799052E-01)
number of electron 674.0000010 magnetization 19.2635433
augmentation part 199.9916331 magnetization 14.3302576
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.183709 electrons x Angstroem
Tr[quadrupol] -14352.448349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction -6.488937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57779E+00 rms(broyden)= 0.57779E+00
rms(prec ) = 0.62105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
7.7362 2.3093 1.6242 1.6242 0.8067 0.8067 0.7893 0.5520 0.5520 0.5610
0.3554 0.3554 0.2728 0.2728 0.1209 0.2347 0.2270 0.1951 0.1966 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.16240245
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404212.45761837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26926877
PAW double counting = 62676.61038651 -61050.96701944
entropy T*S EENTRO = -0.02960988
eigenvalues EBANDS = -2287.88889219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80350370 eV
energy without entropy = -407.77389382 energy(sigma->0) = -407.79363374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.9335845E+00 (-0.1467557E-01)
number of electron 674.0000010 magnetization 17.8882794
augmentation part 199.9828573 magnetization 14.0521629
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.208844 electrons x Angstroem
Tr[quadrupol] -14352.517554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction -6.753620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57627E+00 rms(broyden)= 0.57627E+00
rms(prec ) = 0.62093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
7.8797 2.3146 1.6412 1.6412 0.8088 0.8088 0.7882 0.5615 0.5615 0.5630
0.2728 0.2728 0.3079 0.3079 0.1209 0.2543 0.2543 0.2394 0.1971 0.2098
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89743071
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404205.90166530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35423340
PAW double counting = 62648.87732032 -61023.28573734
entropy T*S EENTRO = -0.02775818
eigenvalues EBANDS = -2294.14849027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73708819 eV
energy without entropy = -408.70933001 energy(sigma->0) = -408.72783546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.4678978E+00 (-0.4453004E-02)
number of electron 674.0000010 magnetization 13.9609701
augmentation part 199.9851224 magnetization 10.7550511
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.226554 electrons x Angstroem
Tr[quadrupol] -14352.507818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction -7.326340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58047E+00 rms(broyden)= 0.58047E+00
rms(prec ) = 0.62884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
8.6565 2.3086 1.7214 1.7214 0.8118 0.8118 0.8206 0.6631 0.6631 0.5872
0.5872 0.5643 0.3957 0.2728 0.2728 0.1209 0.3268 0.2454 0.2395 0.1975
0.2069 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32448591
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404201.37708933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87166910
PAW double counting = 62635.94589040 -61010.45517418
entropy T*S EENTRO = -0.02411680
eigenvalues EBANDS = -2297.98822959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20498604 eV
energy without entropy = -409.18086923 energy(sigma->0) = -409.19694710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12296
total energy-change (2. order) :-0.4549912E+00 (-0.1687395E-01)
number of electron 674.0000010 magnetization 8.9634899
augmentation part 200.0024873 magnetization 7.1540828
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.241802 electrons x Angstroem
Tr[quadrupol] -14352.543490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction -6.376524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52838E+00 rms(broyden)= 0.52838E+00
rms(prec ) = 0.55911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
10.4125 2.2030 1.9750 1.9750 0.9923 0.9923 0.8080 0.8080 0.8543 0.5902
0.5902 0.5362 0.5362 0.3498 0.2727 0.2727 0.1209 0.2820 0.2462 0.2379
0.1974 0.2074 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.27409299
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404190.61457125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30487457
PAW double counting = 62615.74750734 -60990.67848920
entropy T*S EENTRO = -0.00058921
eigenvalues EBANDS = -2309.19038094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65997725 eV
energy without entropy = -409.65938804 energy(sigma->0) = -409.65978085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12625
total energy-change (2. order) :-0.7017507E+00 (-0.1869307E-01)
number of electron 674.0000010 magnetization 4.9916085
augmentation part 200.0587353 magnetization 3.8711864
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.237045 electrons x Angstroem
Tr[quadrupol] -14352.548152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction -4.129313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44173E+00 rms(broyden)= 0.44173E+00
rms(prec ) = 0.46938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
12.8337 2.3580 2.3580 1.9934 0.9334 0.9334 0.8157 0.8157 0.8661 0.6344
0.6344 0.5762 0.5762 0.3874 0.2727 0.2727 0.1209 0.3141 0.2477 0.2425
0.2074 0.1974 0.1912 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52137059
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404173.62636331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41281067
PAW double counting = 62623.20459933 -60999.10036261
entropy T*S EENTRO = 0.00829215
eigenvalues EBANDS = -2327.27965317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.36172791 eV
energy without entropy = -410.37002006 energy(sigma->0) = -410.36449196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11912
total energy-change (2. order) :-0.4646946E+00 (-0.1064014E-01)
number of electron 674.0000010 magnetization 4.6430365
augmentation part 200.1432487 magnetization 4.2956945
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.231284 electrons x Angstroem
Tr[quadrupol] -14352.144984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001565 eV
added-field ion interaction -4.719024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30551E+00 rms(broyden)= 0.30550E+00
rms(prec ) = 0.32391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
14.9867 2.3682 2.3682 1.9632 0.9207 0.9207 0.9147 0.9147 0.7829 0.7829
0.6725 0.5694 0.5694 0.5394 0.3632 0.2727 0.2727 0.1209 0.3039 0.2496
0.2379 0.1974 0.2073 0.1745 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93173822
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404148.40131786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54639989
PAW double counting = 62688.96600506 -61066.62480898
entropy T*S EENTRO = 0.00174976
eigenvalues EBANDS = -2349.74376703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82642248 eV
energy without entropy = -410.82817224 energy(sigma->0) = -410.82700573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.9667211E+00 (-0.5299789E-02)
number of electron 674.0000010 magnetization 4.0739373
augmentation part 200.1810043 magnetization 3.6700460
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.221510 electrons x Angstroem
Tr[quadrupol] -14351.750348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001435 eV
added-field ion interaction -5.180496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27400E+00 rms(broyden)= 0.27400E+00
rms(prec ) = 0.29274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
17.8119 2.2941 2.2941 1.9752 1.0769 1.0769 1.1101 1.1101 0.7763 0.7763
0.5883 0.5883 0.6259 0.6041 0.3962 0.2727 0.2727 0.1209 0.3250 0.2936
0.2483 0.2381 0.1974 0.2075 0.1720 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47039551
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404132.57043282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42860383
PAW double counting = 62705.10106335 -61083.23857956
entropy T*S EENTRO = 0.00136758
eigenvalues EBANDS = -2364.48313989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79314354 eV
energy without entropy = -411.79451112 energy(sigma->0) = -411.79359940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11188
total energy-change (2. order) :-0.9277884E+00 (-0.7629740E-02)
number of electron 674.0000010 magnetization 4.3044613
augmentation part 200.2395616 magnetization 3.8739229
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.176503 electrons x Angstroem
Tr[quadrupol] -14350.947282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction -9.920725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24216E+00 rms(broyden)= 0.24215E+00
rms(prec ) = 0.27394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
19.7762 2.2418 2.2418 1.9446 1.3844 1.3844 1.1231 1.1231 0.7813 0.7813
0.5947 0.5947 0.6229 0.6229 0.5114 0.3624 0.2727 0.2727 0.1209 0.3072
0.2520 0.2421 0.2369 0.1974 0.2073 0.1719 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73069040
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404106.83282725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30718620
PAW double counting = 62708.37742247 -61086.85941324
entropy T*S EENTRO = 0.00316203
eigenvalues EBANDS = -2384.94473094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72093189 eV
energy without entropy = -412.72409391 energy(sigma->0) = -412.72198589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.5410951E+00 (-0.4423159E-02)
number of electron 674.0000010 magnetization 4.4546074
augmentation part 200.2503000 magnetization 3.9048815
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.171473 electrons x Angstroem
Tr[quadrupol] -14350.594430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction -5.033495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22111E+00 rms(broyden)= 0.22111E+00
rms(prec ) = 0.24411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
20.6636 2.2918 2.2918 1.8237 1.5900 1.5900 1.0630 1.0630 0.7878 0.7878
0.5962 0.5962 0.6304 0.6304 0.5572 0.3711 0.2727 0.2727 0.1209 0.3167
0.2791 0.2514 0.2363 0.2073 0.1974 0.1918 0.1717 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61797177
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404090.33240084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69102569
PAW double counting = 62728.62539532 -61107.34291821
entropy T*S EENTRO = 0.00431258
eigenvalues EBANDS = -2406.02299176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26202701 eV
energy without entropy = -413.26633959 energy(sigma->0) = -413.26346453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.2788019E+00 (-0.1995016E-02)
number of electron 674.0000010 magnetization 3.7609026
augmentation part 200.2578106 magnetization 3.1628389
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.160855 electrons x Angstroem
Tr[quadrupol] -14350.320890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -1.362290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16618E+00 rms(broyden)= 0.16618E+00
rms(prec ) = 0.17768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
21.7118 2.3765 2.3765 1.7486 1.7486 1.5933 1.0121 1.0121 0.8074 0.8074
0.6460 0.6460 0.5881 0.5881 0.5761 0.5761 0.3693 0.2727 0.2727 0.1209
0.3071 0.2658 0.2455 0.2395 0.1974 0.2074 0.1733 0.1704 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28928002
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404077.71887321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36061236
PAW double counting = 62746.78206326 -61125.66300176
entropy T*S EENTRO = 0.00545734
eigenvalues EBANDS = -2422.09394538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54082890 eV
energy without entropy = -413.54628624 energy(sigma->0) = -413.54264802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.1883432E+00 (-0.9367258E-03)
number of electron 674.0000010 magnetization 2.6942326
augmentation part 200.2737794 magnetization 2.2147258
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.118066 electrons x Angstroem
Tr[quadrupol] -14349.722874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction -5.227082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15339E+00 rms(broyden)= 0.15339E+00
rms(prec ) = 0.17477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
22.4169 2.4572 2.4572 1.7400 1.7400 1.5857 1.0025 1.0025 0.8177 0.8177
0.7782 0.7782 0.5749 0.5749 0.5878 0.5878 0.3766 0.2727 0.2727 0.1209
0.3079 0.3079 0.2525 0.2525 0.2381 0.1974 0.2073 0.1727 0.1703 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42483739
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404064.78276008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11454147
PAW double counting = 62753.35153713 -61132.38994002
entropy T*S EENTRO = 0.00286943
eigenvalues EBANDS = -2430.94783583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72917206 eV
energy without entropy = -413.73204149 energy(sigma->0) = -413.73012854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.6311764E-01 (-0.1007052E-02)
number of electron 674.0000010 magnetization 1.7505593
augmentation part 200.2947994 magnetization 1.4620913
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.083227 electrons x Angstroem
Tr[quadrupol] -14349.126763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -4.926258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12173E+00 rms(broyden)= 0.12172E+00
rms(prec ) = 0.14224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
22.8348 2.5914 2.5914 1.6405 1.6405 1.6663 1.0270 1.0270 0.9180 0.9180
0.7874 0.7874 0.5824 0.5824 0.5785 0.5785 0.5481 0.3699 0.2727 0.2727
0.1209 0.3170 0.2884 0.2554 0.2411 0.2411 0.1974 0.2074 0.1726 0.1697
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72586601
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404046.88442890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98382088
PAW double counting = 62752.54511997 -61131.67160060
entropy T*S EENTRO = -0.00020391
eigenvalues EBANDS = -2448.98844159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79228970 eV
energy without entropy = -413.79208579 energy(sigma->0) = -413.79222173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.8356596E-01 (-0.1019914E-02)
number of electron 674.0000010 magnetization 1.2754606
augmentation part 200.3091137 magnetization 1.1570554
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.066589 electrons x Angstroem
Tr[quadrupol] -14348.478817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -4.140120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84262E-01 rms(broyden)= 0.84260E-01
rms(prec ) = 0.90406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
23.0609 2.6967 2.6967 1.6703 1.6703 1.5636 1.0522 1.0522 0.9900 0.9900
0.7798 0.7798 0.5919 0.5919 0.6211 0.5821 0.5821 0.4237 0.3654 0.2727
0.2727 0.1209 0.3057 0.2812 0.2485 0.2485 0.2378 0.1974 0.2074 0.1726
0.1698 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.51207696
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404027.47319813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85355050
PAW double counting = 62751.47594336 -61130.58593535
entropy T*S EENTRO = -0.00140742
eigenvalues EBANDS = -2469.15446403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87585567 eV
energy without entropy = -413.87444825 energy(sigma->0) = -413.87538653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.1440278E+00 (-0.4345281E-03)
number of electron 674.0000010 magnetization 0.9805617
augmentation part 200.3125607 magnetization 0.9448582
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.055027 electrons x Angstroem
Tr[quadrupol] -14348.052342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -3.421277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70166E-01 rms(broyden)= 0.70165E-01
rms(prec ) = 0.74228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
23.3872 2.8523 2.8523 1.7528 1.7528 1.3645 1.1991 1.1991 1.0782 1.0782
0.7988 0.7988 0.7641 0.7641 0.5851 0.5851 0.5884 0.5884 0.3796 0.3542
0.2727 0.2727 0.1209 0.3113 0.2750 0.2510 0.2410 0.2410 0.1974 0.2074
0.1726 0.1697 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23096131
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404014.98224610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68972832
PAW double counting = 62754.10869888 -61133.17400005
entropy T*S EENTRO = -0.00131485
eigenvalues EBANDS = -2482.38928939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01988343 eV
energy without entropy = -414.01856857 energy(sigma->0) = -414.01944514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.9615664E-01 (-0.4197102E-03)
number of electron 674.0000010 magnetization 0.4666679
augmentation part 200.3144641 magnetization 0.4660169
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.035554 electrons x Angstroem
Tr[quadrupol] -14347.571001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.104487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71884E-01 rms(broyden)= 0.71883E-01
rms(prec ) = 0.81121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
23.7447 3.7930 2.5272 1.9844 1.9844 1.6931 1.3038 1.0673 1.0673 0.9456
0.9456 0.7973 0.7973 0.8393 0.5841 0.5841 0.5939 0.5939 0.4720 0.3713
0.2727 0.2727 0.1209 0.3322 0.3095 0.2735 0.2504 0.2414 0.2409 0.1974
0.2074 0.1726 0.1697 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54780316
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -404000.46131710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58073896
PAW double counting = 62758.71186789 -61137.69739815
entropy T*S EENTRO = -0.00094779
eigenvalues EBANDS = -2498.29436549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11604007 eV
energy without entropy = -414.11509228 energy(sigma->0) = -414.11572414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12270
total energy-change (2. order) :-0.4299686E-01 (-0.1151072E-02)
number of electron 674.0000010 magnetization 0.0657030
augmentation part 200.3175600 magnetization 0.1244543
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016956 electrons x Angstroem
Tr[quadrupol] -14346.696647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.902484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49514E-01 rms(broyden)= 0.49512E-01
rms(prec ) = 0.51355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.9846 4.2594 2.2761 2.2761 2.0674 2.0674 1.0713 1.0713 1.1740 1.0630
1.0630 0.7943 0.7943 0.7634 0.5851 0.5851 0.6444 0.6444 0.5863 0.3928
0.3691 0.2727 0.2727 0.1209 0.3155 0.3089 0.2723 0.2506 0.2410 0.2410
0.1974 0.2074 0.1726 0.1697 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74983440
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403975.46688749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53362435
PAW double counting = 62757.82900215 -61136.63156674
entropy T*S EENTRO = -0.00038278
eigenvalues EBANDS = -2524.67023928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15903693 eV
energy without entropy = -414.15865415 energy(sigma->0) = -414.15890934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.1146774E+00 (-0.7432623E-03)
number of electron 674.0000010 magnetization -0.0447139
augmentation part 200.3187755 magnetization 0.0598840
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.013974 electrons x Angstroem
Tr[quadrupol] -14346.209264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.702034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56734E-01 rms(broyden)= 0.56733E-01
rms(prec ) = 0.64965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
24.0148 4.5534 2.3450 2.3450 2.0996 2.0996 1.0724 1.0724 1.1845 1.1845
1.0944 0.7945 0.7945 0.7545 0.7545 0.5844 0.5844 0.6110 0.6110 0.4142
0.1209 0.2727 0.2727 0.3793 0.3555 0.3079 0.3006 0.2709 0.2508 0.2410
0.2410 0.1974 0.2074 0.1726 0.1697 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95028737
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403961.62735505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41753945
PAW double counting = 62750.89250015 -61129.53925910
entropy T*S EENTRO = -0.00004517
eigenvalues EBANDS = -2538.86496043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27371433 eV
energy without entropy = -414.27366916 energy(sigma->0) = -414.27369928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.4124258E-01 (-0.4250887E-03)
number of electron 674.0000010 magnetization -0.0118741
augmentation part 200.3147482 magnetization 0.0867269
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.018760 electrons x Angstroem
Tr[quadrupol] -14346.006037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.886538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53676E-01 rms(broyden)= 0.53675E-01
rms(prec ) = 0.61415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
23.9225 5.1571 2.4805 2.1361 2.1361 1.8169 1.3132 1.3132 1.2585 1.0717
1.0717 0.7955 0.7955 0.8143 0.8143 0.5832 0.5832 0.5823 0.5823 0.5427
0.4340 0.3702 0.2727 0.2727 0.1209 0.3150 0.3104 0.2727 0.2507 0.2410
0.2410 0.1974 0.2074 0.1726 0.1661 0.1697 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76577839
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403956.18119211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37487385
PAW double counting = 62748.30973531 -61126.87473275
entropy T*S EENTRO = 0.00009671
eigenvalues EBANDS = -2544.20709477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31495692 eV
energy without entropy = -414.31505363 energy(sigma->0) = -414.31498915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.4877545E-01 (-0.2791826E-03)
number of electron 674.0000010 magnetization 0.0587632
augmentation part 200.3099175 magnetization 0.1314704
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.027689 electrons x Angstroem
Tr[quadrupol] -14345.899569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.225872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45878E-01 rms(broyden)= 0.45877E-01
rms(prec ) = 0.52806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
23.8220 6.4109 2.5378 2.3702 2.3702 1.7713 1.7713 1.0726 1.0726 1.0873
1.0873 0.7965 0.7965 0.8793 0.8793 0.5839 0.5839 0.6142 0.6142 0.6102
0.4769 0.1209 0.3710 0.2727 0.2727 0.3366 0.3048 0.3030 0.2714 0.2504
0.2415 0.2407 0.1974 0.2074 0.1661 0.1697 0.1726 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42643309
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403953.79465842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32463303
PAW double counting = 62750.30812560 -61128.86978554
entropy T*S EENTRO = -0.00004558
eigenvalues EBANDS = -2546.25601301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36373237 eV
energy without entropy = -414.36368678 energy(sigma->0) = -414.36371717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) :-0.8683971E-01 (-0.4275142E-03)
number of electron 674.0000010 magnetization -0.0086007
augmentation part 200.3055123 magnetization 0.0309318
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.041741 electrons x Angstroem
Tr[quadrupol] -14345.805348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.723463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37982E-01 rms(broyden)= 0.37981E-01
rms(prec ) = 0.44809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
23.8764 7.7968 2.5688 2.5688 2.5497 1.8172 1.8172 1.0733 1.0733 1.1727
1.1727 0.7959 0.7959 0.8645 0.8645 0.5845 0.5845 0.6678 0.6326 0.6326
0.5473 0.3864 0.3725 0.2727 0.2727 0.1209 0.3237 0.3086 0.2745 0.2589
0.2509 0.2410 0.2410 0.1974 0.2074 0.1726 0.1661 0.1697 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92881311
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403951.77085333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23420537
PAW double counting = 62753.96921130 -61132.57214150
entropy T*S EENTRO = -0.00000925
eigenvalues EBANDS = -2547.73737624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45057208 eV
energy without entropy = -414.45056283 energy(sigma->0) = -414.45056900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.9489012E-01 (-0.5054808E-03)
number of electron 674.0000010 magnetization -0.0877902
augmentation part 200.3062309 magnetization -0.0477625
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058971 electrons x Angstroem
Tr[quadrupol] -14345.737779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.258901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31813E-01 rms(broyden)= 0.31812E-01
rms(prec ) = 0.39962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
23.9737 8.5349 2.6766 2.6766 2.6756 1.8719 1.8719 1.2598 1.2598 1.0715
1.0715 0.7954 0.7954 0.8691 0.8691 0.7348 0.5840 0.5840 0.6360 0.6360
0.5977 0.4538 0.1209 0.2727 0.2727 0.3675 0.3675 0.3134 0.3101 0.2725
0.1974 0.2074 0.2410 0.2410 0.2502 0.2522 0.1726 0.1697 0.1661 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39332403
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403949.81748481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12605257
PAW double counting = 62755.23451843 -61133.91646422
entropy T*S EENTRO = -0.00017674
eigenvalues EBANDS = -2549.06280992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54546220 eV
energy without entropy = -414.54528546 energy(sigma->0) = -414.54540329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.5232997E-01 (-0.2522250E-03)
number of electron 674.0000010 magnetization -0.0809524
augmentation part 200.3082820 magnetization -0.0320805
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.072904 electrons x Angstroem
Tr[quadrupol] -14345.784146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -2.792633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19375E-01 rms(broyden)= 0.19375E-01
rms(prec ) = 0.22710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
23.8462 9.2723 2.7794 2.6108 2.6108 1.9350 1.9350 1.3859 1.3859 1.0710
1.0710 0.9067 0.9067 0.7954 0.7954 0.6985 0.6985 0.5840 0.5840 0.6884
0.6244 0.5501 0.1209 0.4000 0.3806 0.2727 0.2727 0.3387 0.3090 0.3090
0.2727 0.1974 0.2074 0.2409 0.2409 0.2491 0.2487 0.1726 0.1697 0.1661
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85953861
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403950.95368244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06343027
PAW double counting = 62752.83791125 -61131.57233276
entropy T*S EENTRO = -0.00022830
eigenvalues EBANDS = -2547.33000726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59779217 eV
energy without entropy = -414.59756387 energy(sigma->0) = -414.59771607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.4248123E-01 (-0.1398725E-03)
number of electron 674.0000010 magnetization -0.0539267
augmentation part 200.3062818 magnetization -0.0138249
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.084119 electrons x Angstroem
Tr[quadrupol] -14345.822388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -3.222229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11859E-01 rms(broyden)= 0.11858E-01
rms(prec ) = 0.12545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
23.7122 10.2674 2.8875 2.8875 1.9380 1.9380 1.8358 1.8358 1.5665 1.0714
1.0714 0.9799 0.9799 0.7954 0.7954 0.7990 0.7990 0.5842 0.5842 0.6347
0.6156 0.6156 0.4714 0.1209 0.3929 0.3693 0.2727 0.2727 0.3262 0.3086
0.3013 0.2722 0.1974 0.2074 0.2506 0.2410 0.2410 0.2460 0.1726 0.1697
0.1661 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42989072
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403952.27978028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02557261
PAW double counting = 62749.57223196 -61128.30158984
entropy T*S EENTRO = -0.00034213
eigenvalues EBANDS = -2545.58383492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64027341 eV
energy without entropy = -414.63993128 energy(sigma->0) = -414.64015936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.3739162E-01 (-0.6589363E-04)
number of electron 674.0000010 magnetization -0.0992732
augmentation part 200.3033686 magnetization -0.0706730
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.091909 electrons x Angstroem
Tr[quadrupol] -14345.829617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -3.246373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96442E-02 rms(broyden)= 0.96438E-02
rms(prec ) = 0.12281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
23.9230 11.1057 3.2617 3.2617 2.1337 2.1337 1.6674 1.6674 1.3479 1.0716
1.0716 1.0262 1.0262 0.7955 0.7955 0.8804 0.8804 0.7108 0.5842 0.5842
0.6270 0.6270 0.5400 0.4388 0.1209 0.2727 0.2727 0.3747 0.3624 0.3185
0.3110 0.2899 0.2722 0.1974 0.2074 0.2505 0.2409 0.2409 0.2457 0.1726
0.1697 0.1661 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40570720
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403952.54811386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99773490
PAW double counting = 62747.44885190 -61126.14927694
entropy T*S EENTRO = -0.00044455
eigenvalues EBANDS = -2545.32970211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67766502 eV
energy without entropy = -414.67722047 energy(sigma->0) = -414.67751684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.2317982E-01 (-0.3096787E-04)
number of electron 674.0000010 magnetization -0.1048109
augmentation part 200.3035003 magnetization -0.0719137
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.096632 electrons x Angstroem
Tr[quadrupol] -14345.838865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -3.413231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77064E-02 rms(broyden)= 0.77062E-02
rms(prec ) = 0.90426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
23.9820 11.6138 3.3912 3.3912 2.2106 2.2106 1.5984 1.5984 1.3235 1.0721
1.0721 1.0395 1.0395 0.9743 0.9743 0.7956 0.7956 0.8327 0.5842 0.5842
0.6297 0.6297 0.5994 0.4975 0.1209 0.3803 0.3803 0.2727 0.2727 0.3366
0.3113 0.3113 0.1974 0.2074 0.2811 0.2719 0.2505 0.2410 0.2410 0.2456
0.1726 0.1697 0.1661 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23882341
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403952.84611513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97595846
PAW double counting = 62745.54456419 -61124.22716278
entropy T*S EENTRO = -0.00042380
eigenvalues EBANDS = -2544.88406765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70084484 eV
energy without entropy = -414.70042104 energy(sigma->0) = -414.70070358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) :-0.1012648E-01 (-0.1687162E-04)
number of electron 674.0000010 magnetization -0.0292038
augmentation part 200.3035319 magnetization 0.0014884
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.101461 electrons x Angstroem
Tr[quadrupol] -14345.886517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -3.281056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63552E-02 rms(broyden)= 0.63550E-02
rms(prec ) = 0.65117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
23.8328 11.8403 2.7083 2.7083 1.8875 1.8875 1.7587 1.4661 1.0766 1.0766
0.9799 0.9799 0.7607 0.7607 0.6885 0.6885 0.6479 0.4974 0.4974 0.5208
0.4498 0.3777 0.3697 0.3356 0.3080 0.3080 0.1552 0.1726 0.1660 0.1670
0.1697 0.1975 0.2074 0.2817 0.2745 0.2728 0.2517 0.2403 0.2429 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37096989
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403953.85938465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96877708
PAW double counting = 62744.92602310 -61123.59760542
entropy T*S EENTRO = -0.00039349
eigenvalues EBANDS = -2544.01693629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71097132 eV
energy without entropy = -414.71057783 energy(sigma->0) = -414.71084016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.4106459E-02 (-0.7593958E-05)
number of electron 674.0000010 magnetization -0.0159280
augmentation part 200.3025565 magnetization -0.0028266
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.103431 electrons x Angstroem
Tr[quadrupol] -14345.908578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction -3.036152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34076E-02 rms(broyden)= 0.34073E-02
rms(prec ) = 0.36587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
23.8269 11.9750 2.7488 2.7488 1.8813 1.8813 1.8260 1.6504 1.0805 1.0805
0.9852 0.9852 0.8977 0.8977 0.6834 0.6834 0.5830 0.5830 0.5776 0.5776
0.4883 0.3836 0.3836 0.3581 0.1493 0.1726 0.1660 0.1670 0.1697 0.1966
0.3213 0.2078 0.3094 0.3028 0.2745 0.2699 0.2598 0.2598 0.2419 0.2419
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61586258
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403954.41511586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97261105
PAW double counting = 62745.22802113 -61123.88330910
entropy T*S EENTRO = -0.00038575
eigenvalues EBANDS = -2543.73034028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71507778 eV
energy without entropy = -414.71469204 energy(sigma->0) = -414.71494920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8065
total energy-change (2. order) :-0.1700351E-02 (-0.3748268E-05)
number of electron 674.0000010 magnetization -0.0276539
augmentation part 200.3027338 magnetization -0.0183387
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106296 electrons x Angstroem
Tr[quadrupol] -14345.941847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -2.803110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29376E-02 rms(broyden)= 0.29373E-02
rms(prec ) = 0.33594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
23.8519 12.0679 2.8015 2.8015 1.8796 1.8796 1.9224 1.9224 1.0795 1.0795
1.0006 1.0006 0.9870 0.9870 0.7295 0.7295 0.5748 0.5748 0.6030 0.6030
0.5394 0.3939 0.3939 0.3700 0.3350 0.1548 0.1659 0.1669 0.1726 0.1697
0.1963 0.2081 0.3120 0.3085 0.2908 0.2628 0.2628 0.2719 0.2553 0.2419
0.2419 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84888630
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403955.10906126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97363111
PAW double counting = 62745.71349436 -61124.37025085
entropy T*S EENTRO = -0.00038862
eigenvalues EBANDS = -2543.27066762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71677813 eV
energy without entropy = -414.71638951 energy(sigma->0) = -414.71664859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) :-0.1278266E-02 (-0.2549024E-05)
number of electron 674.0000010 magnetization -0.0272521
augmentation part 200.3033336 magnetization -0.0166730
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108059 electrons x Angstroem
Tr[quadrupol] -14345.967886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -2.527201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26626E-02 rms(broyden)= 0.26624E-02
rms(prec ) = 0.28175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
23.8464 12.1348 2.9240 2.9240 1.8986 1.8986 2.0529 2.0529 1.0833 1.0833
1.0783 1.0783 1.0105 1.0105 0.7473 0.7473 0.6583 0.5669 0.5669 0.5847
0.5847 0.4181 0.3977 0.3766 0.3608 0.1673 0.1673 0.1726 0.1666 0.1698
0.3295 0.1946 0.3085 0.3085 0.2091 0.2704 0.2411 0.2411 0.2584 0.2441
0.2505 0.2505 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12478426
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403955.51061987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97258941
PAW double counting = 62746.03724313 -61124.69829052
entropy T*S EENTRO = -0.00037415
eigenvalues EBANDS = -2543.14096711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71805640 eV
energy without entropy = -414.71768225 energy(sigma->0) = -414.71793168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7001
total energy-change (2. order) :-0.7222372E-03 (-0.1405217E-05)
number of electron 674.0000010 magnetization -0.0093660
augmentation part 200.3034084 magnetization 0.0003089
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.110842 electrons x Angstroem
Tr[quadrupol] -14345.759090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -6.891572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21843E-02 rms(broyden)= 0.21840E-02
rms(prec ) = 0.24064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
23.8392 12.2371 3.1543 2.8740 2.1138 2.1138 1.9258 1.9258 1.0834 1.0834
1.1260 1.1260 1.0134 1.0134 0.7987 0.7516 0.7516 0.6037 0.6037 0.5553
0.5553 0.5219 0.4300 0.3767 0.3767 0.3545 0.1665 0.1727 0.1694 0.1694
0.1699 0.1927 0.3243 0.3060 0.3060 0.2095 0.2750 0.2713 0.2417 0.2417
0.2496 0.2496 0.2445 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76039614
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403955.90643661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97270376
PAW double counting = 62746.31575826 -61124.98005911
entropy T*S EENTRO = -0.00038890
eigenvalues EBANDS = -2538.37833064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71877864 eV
energy without entropy = -414.71838973 energy(sigma->0) = -414.71864900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.3617286E-03 (-0.8766135E-06)
number of electron 674.0000010 magnetization 0.0010721
augmentation part 200.3029811 magnetization 0.0064168
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.112970 electrons x Angstroem
Tr[quadrupol] -14345.662811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -9.046223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15375E-02 rms(broyden)= 0.15372E-02
rms(prec ) = 0.19966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
19.7689 12.1688 3.4086 2.3119 2.3119 2.2025 1.4294 1.4294 0.9686 0.9686
0.9074 0.9074 0.9076 0.8202 0.8202 0.5927 0.5927 0.5972 0.5094 0.4805
0.1113 0.3862 0.3862 0.3696 0.1725 0.1662 0.1673 0.1694 0.3419 0.2073
0.3190 0.3128 0.2979 0.2741 0.2706 0.2363 0.2520 0.2433 0.2447 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60573029
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403956.29399780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97416449
PAW double counting = 62746.58405163 -61125.24920560
entropy T*S EENTRO = -0.00040457
eigenvalues EBANDS = -2535.83705725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71914036 eV
energy without entropy = -414.71873580 energy(sigma->0) = -414.71900551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6746
total energy-change (2. order) :-0.3121782E-03 (-0.7825313E-06)
number of electron 674.0000010 magnetization -0.0046923
augmentation part 200.3026728 magnetization -0.0022278
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.113995 electrons x Angstroem
Tr[quadrupol] -14345.617293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -10.148641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69748E-03 rms(broyden)= 0.69668E-03
rms(prec ) = 0.73359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
19.6740 12.1687 3.4383 2.4129 2.2178 2.2178 1.4670 1.4670 1.0350 1.0350
0.9620 0.9620 0.8655 0.8032 0.8032 0.6279 0.6279 0.5628 0.5628 0.0997
0.4734 0.4269 0.4172 0.3724 0.3724 0.1725 0.1662 0.1672 0.1694 0.2073
0.3364 0.3180 0.3110 0.2957 0.2730 0.2704 0.2350 0.2521 0.2452 0.2433
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50330553
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403956.64931903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97555311
PAW double counting = 62746.75331530 -61125.41855942
entropy T*S EENTRO = -0.00040585
eigenvalues EBANDS = -2534.38092065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71945254 eV
energy without entropy = -414.71904670 energy(sigma->0) = -414.71931726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.2678899E-03 (-0.1723840E-06)
number of electron 674.0000010 magnetization -0.0110036
augmentation part 200.3026747 magnetization -0.0073963
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.114213 electrons x Angstroem
Tr[quadrupol] -14345.599640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -10.508874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69455E-03 rms(broyden)= 0.69381E-03
rms(prec ) = 0.71756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
19.3840 12.1560 3.6100 2.5779 2.1108 2.1108 1.8239 1.3173 1.3173 0.9824
0.9824 0.9796 0.8554 0.8554 0.7513 0.7513 0.6335 0.5887 0.5887 0.1005
0.4641 0.4641 0.4198 0.3855 0.3699 0.3573 0.1724 0.1662 0.1672 0.1694
0.2072 0.3288 0.3140 0.3140 0.2901 0.2341 0.2730 0.2699 0.2519 0.2434
0.2444 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14307114
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403956.70618008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97521624
PAW double counting = 62746.64380782 -61125.30950761
entropy T*S EENTRO = -0.00040796
eigenvalues EBANDS = -2533.96329844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71972043 eV
energy without entropy = -414.71931247 energy(sigma->0) = -414.71958445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5165
total energy-change (2. order) :-0.3331328E-03 (-0.1259867E-06)
number of electron 674.0000010 magnetization -0.0055063
augmentation part 200.3026925 magnetization -0.0008914
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.114373 electrons x Angstroem
Tr[quadrupol] -14345.598705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -10.523599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85192E-03 rms(broyden)= 0.85132E-03
rms(prec ) = 0.86440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4552
19.4026 12.1673 4.1390 2.4986 2.2046 2.2046 2.0730 1.3164 1.3164 1.0760
1.0760 0.9722 0.8035 0.8035 0.8356 0.8356 0.6008 0.6008 0.5970 0.5970
0.4812 0.4812 0.1014 0.4067 0.3813 0.3698 0.1725 0.1662 0.1672 0.1694
0.3473 0.2072 0.3253 0.3146 0.3107 0.2910 0.2728 0.2701 0.2339 0.2515
0.2433 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12834583
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403956.79944851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97490416
PAW double counting = 62746.48907009 -61125.15526287
entropy T*S EENTRO = -0.00040648
eigenvalues EBANDS = -2533.85483424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72005356 eV
energy without entropy = -414.71964709 energy(sigma->0) = -414.71991807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.3265843E-03 (-0.1877777E-06)
number of electron 674.0000010 magnetization -0.0020196
augmentation part 200.3026301 magnetization 0.0007520
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.114548 electrons x Angstroem
Tr[quadrupol] -14345.633421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -9.856111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70497E-03 rms(broyden)= 0.70424E-03
rms(prec ) = 0.83293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
19.3668 12.1579 4.8177 2.4479 2.3332 2.3332 2.1062 1.4420 1.1216 1.1216
1.0648 1.0648 1.0746 0.7783 0.7783 0.7502 0.7502 0.6176 0.5849 0.5849
0.4659 0.4659 0.0997 0.4367 0.4023 0.3739 0.3621 0.3398 0.1725 0.1662
0.1672 0.1694 0.2072 0.3191 0.3110 0.3046 0.2851 0.2726 0.2691 0.2343
0.2526 0.2452 0.2433 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79583255
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.01260818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97533950
PAW double counting = 62746.40646900 -61125.07279179
entropy T*S EENTRO = -0.00040559
eigenvalues EBANDS = -2534.30979410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72038015 eV
energy without entropy = -414.71997456 energy(sigma->0) = -414.72024495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4237
total energy-change (2. order) :-0.2247247E-03 (-0.1185353E-06)
number of electron 674.0000010 magnetization -0.0026028
augmentation part 200.3026048 magnetization -0.0009611
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.114610 electrons x Angstroem
Tr[quadrupol] -14345.683746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -8.835603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49125E-03 rms(broyden)= 0.49020E-03
rms(prec ) = 0.65026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
11.5018 11.5018 3.9939 2.4228 2.4228 1.9027 1.5861 1.3548 1.3548 1.0861
1.0861 0.8890 0.6313 0.6313 0.7115 0.7115 0.6448 0.6448 0.6057 0.0782
0.4793 0.4096 0.3791 0.3791 0.3634 0.1726 0.1688 0.1663 0.1671 0.3358
0.3171 0.2315 0.2977 0.2886 0.2410 0.2432 0.2463 0.2776 0.2703 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.81633977
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.12845392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97556512
PAW double counting = 62746.35306397 -61125.01932841
entropy T*S EENTRO = -0.00040516
eigenvalues EBANDS = -2535.21496471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72060487 eV
energy without entropy = -414.72019972 energy(sigma->0) = -414.72046982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.1657367E-03 (-0.2640886E-07)
number of electron 674.0000010 magnetization -0.0050475
augmentation part 200.3026137 magnetization -0.0034206
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.114710 electrons x Angstroem
Tr[quadrupol] -14345.697310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -8.501017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42579E-03 rms(broyden)= 0.42456E-03
rms(prec ) = 0.48108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
11.5010 11.5010 4.7554 2.7479 2.3485 2.1135 1.4002 1.4002 1.5872 1.1004
1.1004 0.8708 0.8708 0.6518 0.6518 0.6899 0.6899 0.0574 0.6338 0.5460
0.5460 0.4165 0.4165 0.3908 0.3686 0.1726 0.1688 0.1662 0.1671 0.3457
0.3190 0.3113 0.2313 0.2412 0.2432 0.2461 0.2934 0.2862 0.2669 0.2702
0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15092526
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.10193753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97532340
PAW double counting = 62746.35216900 -61125.01819235
entropy T*S EENTRO = -0.00040727
eigenvalues EBANDS = -2535.57622958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72077061 eV
energy without entropy = -414.72036334 energy(sigma->0) = -414.72063485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3955
total energy-change (2. order) :-0.2939695E-03 (-0.9540680E-07)
number of electron 674.0000010 magnetization -0.0034567
augmentation part 200.3026481 magnetization -0.0015743
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113583 electrons x Angstroem
Tr[quadrupol] -14345.952611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -3.334173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83985E-03 rms(broyden)= 0.83920E-03
rms(prec ) = 0.11895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
11.4974 11.4974 5.3024 3.0725 2.2671 2.1848 1.4027 1.4027 1.5845 1.1285
1.1285 0.9264 0.9264 0.6521 0.6521 0.6941 0.6941 0.0498 0.6227 0.5349
0.5349 0.4998 0.4332 0.4091 0.1726 0.1688 0.1662 0.1671 0.3882 0.3699
0.3459 0.2297 0.3200 0.3118 0.2409 0.2432 0.2462 0.2934 0.2856 0.2655
0.2700 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31777701
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.13096481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97501609
PAW double counting = 62746.30613806 -61124.97233037
entropy T*S EENTRO = -0.00040292
eigenvalues EBANDS = -2540.71387610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72106458 eV
energy without entropy = -414.72066166 energy(sigma->0) = -414.72093027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3380
total energy-change (2. order) :-0.1420871E-03 (-0.5215891E-07)
number of electron 674.0000010 magnetization -0.0034998
augmentation part 200.3026159 magnetization -0.0021240
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.113562 electrons x Angstroem
Tr[quadrupol] -14346.071373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -0.961763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37505E-03 rms(broyden)= 0.37367E-03
rms(prec ) = 0.48527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
11.4067 11.4067 6.8224 3.2477 2.2320 2.2320 1.3857 1.3857 1.5254 1.4166
1.1345 1.1345 0.9400 0.6471 0.6471 0.7396 0.6522 0.6522 0.6375 0.6375
0.0444 0.5144 0.4930 0.4161 0.4024 0.1726 0.1687 0.1662 0.1671 0.3750
0.3504 0.3504 0.2298 0.3190 0.3103 0.2415 0.2432 0.2461 0.2917 0.2862
0.2720 0.2665 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69018679
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.13911820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97494781
PAW double counting = 62746.31547598 -61124.98156054
entropy T*S EENTRO = -0.00040542
eigenvalues EBANDS = -2543.07831153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72120667 eV
energy without entropy = -414.72080125 energy(sigma->0) = -414.72107153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4622
total energy-change (2. order) :-0.1402042E-03 (-0.1326780E-06)
number of electron 674.0000010 magnetization -0.0020296
augmentation part 200.3025886 magnetization -0.0008922
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.114251 electrons x Angstroem
Tr[quadrupol] -14346.104916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -0.285831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59374E-03 rms(broyden)= 0.59284E-03
rms(prec ) = 0.86015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
11.4471 11.4471 7.3424 3.2798 2.2650 2.2650 1.5733 1.5733 1.3312 1.3312
1.1662 1.1662 0.8835 0.8835 0.6239 0.6239 0.0353 0.7393 0.6448 0.6448
0.6080 0.6080 0.5048 0.4403 0.1726 0.1687 0.1660 0.1672 0.3820 0.3820
0.3690 0.3390 0.3390 0.2268 0.3199 0.3056 0.3015 0.2875 0.2389 0.2432
0.2461 0.2581 0.2700 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36611456
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.15107078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97485395
PAW double counting = 62746.32647948 -61124.99244926
entropy T*S EENTRO = -0.00040846
eigenvalues EBANDS = -2543.74244482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72134687 eV
energy without entropy = -414.72093841 energy(sigma->0) = -414.72121072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.2678220E-04 (-0.1594941E-07)
number of electron 674.0000010 magnetization -0.0004457
augmentation part 200.3025628 magnetization 0.0002709
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.114397 electrons x Angstroem
Tr[quadrupol] -14346.105218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -0.286196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49651E-03 rms(broyden)= 0.49548E-03
rms(prec ) = 0.73872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
11.6779 6.7455 3.0977 3.0977 2.1881 1.7208 1.7208 1.5232 1.5232 1.4107
1.1328 1.1328 0.8596 0.7330 0.7330 0.0333 0.5397 0.5397 0.5503 0.5503
0.5139 0.5139 0.4562 0.4137 0.3781 0.1717 0.1668 0.1668 0.2092 0.3488
0.3212 0.3115 0.2960 0.2394 0.2422 0.2477 0.2578 0.2781 0.2720 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36574843
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.17185591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97493335
PAW double counting = 62746.33838912 -61125.00431430
entropy T*S EENTRO = -0.00040835
eigenvalues EBANDS = -2543.72144445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72137365 eV
energy without entropy = -414.72096530 energy(sigma->0) = -414.72123754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2539
total energy-change (2. order) :-0.1504288E-04 (-0.9403088E-08)
number of electron 674.0000010 magnetization -0.0024676
augmentation part 200.3025457 magnetization -0.0022261
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.114446 electrons x Angstroem
Tr[quadrupol] -14346.105751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -0.286318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18678E-03 rms(broyden)= 0.18401E-03
rms(prec ) = 0.26410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
11.8978 6.7742 4.1439 2.8560 2.1940 1.4067 1.4067 1.5765 1.5765 1.5223
1.4112 1.2627 0.8579 0.7755 0.7529 0.7529 0.5415 0.5415 0.0224 0.5553
0.5144 0.5144 0.4815 0.3893 0.3893 0.3749 0.1668 0.1668 0.1717 0.1951
0.3462 0.2259 0.3210 0.3072 0.2949 0.2423 0.2478 0.2497 0.2758 0.2720
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36562565
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.20083365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97506936
PAW double counting = 62746.36527906 -61125.03123558
entropy T*S EENTRO = -0.00040804
eigenvalues EBANDS = -2543.69246395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72138870 eV
energy without entropy = -414.72098066 energy(sigma->0) = -414.72125268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3266
total energy-change (2. order) :-0.4934979E-04 (-0.5565165E-07)
number of electron 674.0000010 magnetization -0.0018740
augmentation part 200.3025589 magnetization -0.0011923
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.114602 electrons x Angstroem
Tr[quadrupol] -14346.087370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -0.628639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36389E-03 rms(broyden)= 0.36248E-03
rms(prec ) = 0.51906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
12.2722 7.1211 4.4547 2.8081 2.2781 1.5961 1.5961 1.7802 1.6198 1.6198
1.4208 1.2278 0.9216 0.8610 0.7333 0.7333 0.5499 0.5499 0.0281 0.5935
0.5935 0.4826 0.4395 0.4395 0.4222 0.1668 0.1668 0.1717 0.1918 0.3830
0.3506 0.2258 0.3309 0.3209 0.3080 0.2949 0.2424 0.2478 0.2501 0.2619
0.2745 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02330426
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.17251765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97490682
PAW double counting = 62746.35771380 -61125.02364594
entropy T*S EENTRO = -0.00040746
eigenvalues EBANDS = -2543.37837033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72143805 eV
energy without entropy = -414.72103059 energy(sigma->0) = -414.72130223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3076
total energy-change (2. order) :-0.2665932E-04 (-0.4102684E-07)
number of electron 674.0000010 magnetization -0.0009562
augmentation part 200.3025517 magnetization -0.0004825
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.114653 electrons x Angstroem
Tr[quadrupol] -14346.052362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -1.313086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10371E-03 rms(broyden)= 0.98658E-04
rms(prec ) = 0.11431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
12.2799 7.6249 4.4163 2.7610 2.5667 2.0381 1.6897 1.6897 1.5867 1.5867
1.4474 1.2303 0.9073 0.9073 0.7616 0.7616 0.5699 0.5699 0.0213 0.6263
0.5710 0.5710 0.4789 0.4789 0.4202 0.3907 0.1667 0.1667 0.1717 0.1917
0.3709 0.3497 0.2256 0.3268 0.3185 0.3016 0.2934 0.2421 0.2478 0.2500
0.2609 0.2738 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33885613
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.17291108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97490904
PAW double counting = 62746.37398220 -61125.03999466
entropy T*S EENTRO = -0.00040674
eigenvalues EBANDS = -2542.69347804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72146471 eV
energy without entropy = -414.72105796 energy(sigma->0) = -414.72132912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.1021491E-04 (-0.1747493E-07)
number of electron 674.0000010 magnetization -0.0006191
augmentation part 200.3025418 magnetization -0.0003839
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.114719 electrons x Angstroem
Tr[quadrupol] -14346.017347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -1.998396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74984E-04 rms(broyden)= 0.67857E-04
rms(prec ) = 0.86503E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
12.2782 7.8841 4.3382 2.9212 2.7304 2.2024 1.7088 1.7088 1.4927 1.4927
1.4501 1.2309 0.9578 0.9521 0.7865 0.7865 0.0218 0.6624 0.5588 0.5588
0.5787 0.5787 0.5116 0.5116 0.4350 0.4250 0.3844 0.1668 0.1668 0.1717
0.1888 0.3495 0.3268 0.3214 0.3051 0.2949 0.2326 0.2326 0.2487 0.2487
0.2443 0.2691 0.2745 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65354591
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.17170857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97491407
PAW double counting = 62746.38359573 -61125.04962161
entropy T*S EENTRO = -0.00040709
eigenvalues EBANDS = -2542.00937182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72147492 eV
energy without entropy = -414.72106783 energy(sigma->0) = -414.72133922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2521
total energy-change (2. order) :-0.4558329E-05 (-0.1166321E-07)
number of electron 674.0000010 magnetization -0.0006191
augmentation part 200.3025418 magnetization -0.0003839
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.114724 electrons x Angstroem
Tr[quadrupol] -14345.999746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -2.340790 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31115228
Ewald energy TEWEN = 354053.54694514
-Hartree energ DENC = -403957.16580314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97489705
PAW double counting = 62746.38925141 -61125.05529523
entropy T*S EENTRO = -0.00040713
eigenvalues EBANDS = -2541.67285317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72147948 eV
energy without entropy = -414.72107234 energy(sigma->0) = -414.72134377
--------------------------------------------------------------------------------------------------------
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 -73.8620 2 -73.8514 3 -73.8585 4 -73.8708 5 -73.8601
6 -73.8649 7 -73.8618 8 -73.8620 9 -73.8767 10 -73.8532
11 -73.8628 12 -73.8527 13 -73.8699 14 -73.8657 15 -73.8671
16 -73.8552 17 -74.3763 18 -74.3892 19 -74.3646 20 -74.3763
21 -74.3741 22 -74.3836 23 -74.3733 24 -74.3903 25 -74.3740
26 -74.3723 27 -74.3827 28 -74.3762 29 -74.3879 30 -74.3842
31 -74.3865 32 -74.3808 33 -74.3896 34 -74.3743 35 -74.3998
36 -74.3793 37 -74.3773 38 -74.3669 39 -74.3779 40 -74.3827
41 -74.3728 42 -74.3740 43 -74.3802 44 -74.3708 45 -74.3689
46 -74.3778 47 -74.4081 48 -74.3699 49 -73.8657 50 -73.8610
51 -73.9018 52 -73.8777 53 -73.9540 54 -73.8313 55 -73.8812
56 -73.8694 57 -73.8728 58 -73.8649 59 -73.8630 60 -73.8687
61 -73.8684 62 -73.8949 63 -73.8344 64 -73.8658 65 -39.3130
66 -41.1565 67 -40.1176 68 -40.6326 69 -75.1896 70 -76.4993
71 -77.1903 72 -76.9403 73 -95.0812
E-fermi : -0.2129 XC(G=0): -5.1282 alpha+bet : -5.3873
Fermi energy: -0.2129207153
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8563 1.00000
2 -22.0430 1.00000
3 -21.2200 1.00000
4 -19.6840 1.00000
5 -11.8192 1.00000
6 -9.8107 1.00000
7 -9.7089 1.00000
8 -9.2759 1.00000
9 -8.4512 1.00000
10 -7.9724 1.00000
11 -7.9699 1.00000
12 -7.9684 1.00000
13 -7.9668 1.00000
14 -7.9646 1.00000
15 -7.9585 1.00000
16 -7.7045 1.00000
17 -7.4894 1.00000
18 -7.3291 1.00000
19 -7.2844 1.00000
20 -7.0400 1.00000
21 -7.0373 1.00000
22 -7.0337 1.00000
23 -6.9053 1.00000
24 -6.8959 1.00000
25 -6.8942 1.00000
26 -6.8888 1.00000
27 -6.8822 1.00000
28 -6.8795 1.00000
29 -6.8769 1.00000
30 -6.8759 1.00000
31 -6.8733 1.00000
32 -6.4342 1.00000
33 -6.4332 1.00000
34 -6.4319 1.00000
35 -6.1823 1.00000
36 -6.1403 1.00000
37 -6.1341 1.00000
38 -6.1337 1.00000
39 -6.1301 1.00000
40 -6.1290 1.00000
41 -6.1266 1.00000
42 -6.1248 1.00000
43 -6.1230 1.00000
44 -6.1210 1.00000
45 -6.1202 1.00000
46 -6.1167 1.00000
47 -6.1140 1.00000
48 -6.1098 1.00000
49 -6.1077 1.00000
50 -6.0396 1.00000
51 -6.0332 1.00000
52 -6.0271 1.00000
53 -5.9702 1.00000
54 -5.9683 1.00000
55 -5.9642 1.00000
56 -5.9610 1.00000
57 -5.9589 1.00000
58 -5.9540 1.00000
59 -5.9268 1.00000
60 -5.8414 1.00000
61 -5.7793 1.00000
62 -5.7712 1.00000
63 -5.7694 1.00000
64 -5.7652 1.00000
65 -5.7578 1.00000
66 -5.6512 1.00000
67 -5.6459 1.00000
68 -5.6429 1.00000
69 -5.6411 1.00000
70 -5.6353 1.00000
71 -5.6348 1.00000
72 -5.5028 1.00000
73 -5.3202 1.00000
74 -5.2999 1.00000
75 -5.2957 1.00000
76 -5.2932 1.00000
77 -5.2899 1.00000
78 -5.2847 1.00000
79 -5.2490 1.00000
80 -5.2017 1.00000
81 -5.1919 1.00000
82 -5.1493 1.00000
83 -5.1446 1.00000
84 -5.1345 1.00000
85 -5.1310 1.00000
86 -5.1299 1.00000
87 -5.1293 1.00000
88 -5.1047 1.00000
89 -5.0961 1.00000
90 -5.0915 1.00000
91 -5.0900 1.00000
92 -5.0877 1.00000
93 -5.0865 1.00000
94 -5.0546 1.00000
95 -4.7003 1.00000
96 -4.6941 1.00000
97 -4.6856 1.00000
98 -4.6786 1.00000
99 -4.6764 1.00000
100 -4.6732 1.00000
101 -4.6330 1.00000
102 -4.6297 1.00000
103 -4.6276 1.00000
104 -4.6240 1.00000
105 -4.6216 1.00000
106 -4.6190 1.00000
107 -4.6185 1.00000
108 -4.6174 1.00000
109 -4.6146 1.00000
110 -4.6126 1.00000
111 -4.6068 1.00000
112 -4.5854 1.00000
113 -4.4949 1.00000
114 -4.4933 1.00000
115 -4.4890 1.00000
116 -4.4867 1.00000
117 -4.4838 1.00000
118 -4.4804 1.00000
119 -4.2301 1.00000
120 -4.2065 1.00000
121 -4.2046 1.00000
122 -4.2029 1.00000
123 -4.1979 1.00000
124 -4.1911 1.00000
125 -4.1841 1.00000
126 -4.1826 1.00000
127 -4.1819 1.00000
128 -4.1711 1.00000
129 -4.1206 1.00000
130 -4.1155 1.00000
131 -4.1014 1.00000
132 -4.0728 1.00000
133 -4.0543 1.00000
134 -4.0513 1.00000
135 -4.0382 1.00000
136 -4.0345 1.00000
137 -4.0330 1.00000
138 -4.0309 1.00000
139 -3.9039 1.00000
140 -3.8999 1.00000
141 -3.8980 1.00000
142 -3.8956 1.00000
143 -3.8911 1.00000
144 -3.8835 1.00000
145 -3.8769 1.00000
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148 -3.7629 1.00000
149 -3.7602 1.00000
150 -3.7000 1.00000
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152 -3.6626 1.00000
153 -3.6620 1.00000
154 -3.6568 1.00000
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156 -3.5911 1.00000
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158 -3.5562 1.00000
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160 -3.4143 1.00000
161 -3.4123 1.00000
162 -3.4097 1.00000
163 -3.4062 1.00000
164 -3.4009 1.00000
165 -3.3990 1.00000
166 -3.3352 1.00000
167 -3.3056 1.00000
168 -3.3047 1.00000
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170 -3.2948 1.00000
171 -3.2912 1.00000
172 -3.2834 1.00000
173 -3.2739 1.00000
174 -3.2531 1.00000
175 -3.2344 1.00000
176 -3.2288 1.00000
177 -3.2189 1.00000
178 -3.2165 1.00000
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180 -3.2119 1.00000
181 -3.2103 1.00000
182 -3.2072 1.00000
183 -3.2057 1.00000
184 -3.2021 1.00000
185 -3.2001 1.00000
186 -3.1963 1.00000
187 -3.1947 1.00000
188 -3.1889 1.00000
189 -3.1841 1.00000
190 -3.1798 1.00000
191 -3.1779 1.00000
192 -3.1749 1.00000
193 -3.1704 1.00000
194 -3.0969 1.00000
195 -3.0766 1.00000
196 -3.0711 1.00000
197 -3.0658 1.00000
198 -3.0619 1.00000
199 -3.0502 1.00000
200 -3.0409 1.00000
201 -3.0177 1.00000
202 -3.0074 1.00000
203 -2.9998 1.00000
204 -2.9965 1.00000
205 -2.9828 1.00000
206 -2.9533 1.00000
207 -2.9263 1.00000
208 -2.9146 1.00000
209 -2.9088 1.00000
210 -2.9047 1.00000
211 -2.8876 1.00000
212 -2.8784 1.00000
213 -2.8766 1.00000
214 -2.8596 1.00000
215 -2.7536 1.00000
216 -2.5314 1.00000
217 -2.5080 1.00000
218 -2.5059 1.00000
219 -2.4958 1.00000
220 -2.4949 1.00000
221 -2.4913 1.00000
222 -2.4887 1.00000
223 -2.4497 1.00000
224 -2.4439 1.00000
225 -2.4397 1.00000
226 -2.4369 1.00000
227 -2.4335 1.00000
228 -2.4290 1.00000
229 -2.3845 1.00000
230 -2.3764 1.00000
231 -2.3707 1.00000
232 -2.3394 1.00000
233 -2.3231 1.00000
234 -2.2918 1.00000
235 -2.2526 1.00000
236 -2.2361 1.00000
237 -2.2294 1.00000
238 -2.2284 1.00000
239 -2.2250 1.00000
240 -2.2235 1.00000
241 -2.2171 1.00000
242 -2.1471 1.00000
243 -2.1410 1.00000
244 -2.1335 1.00000
245 -2.1230 1.00000
246 -2.1070 1.00000
247 -2.0567 1.00000
248 -1.8639 1.00000
249 -1.8595 1.00000
250 -1.8499 1.00000
251 -1.8451 1.00000
252 -1.8385 1.00000
253 -1.8372 1.00000
254 -1.8345 1.00000
255 -1.8029 1.00000
256 -1.7758 1.00000
257 -1.7664 1.00000
258 -1.7642 1.00000
259 -1.7565 1.00000
260 -1.7549 1.00000
261 -1.7526 1.00000
262 -1.7437 1.00000
263 -1.7254 1.00000
264 -1.7244 1.00000
265 -1.7204 1.00000
266 -1.7179 1.00000
267 -1.7171 1.00000
268 -1.7048 1.00000
269 -1.5569 1.00000
270 -1.5517 1.00000
271 -1.5471 1.00000
272 -1.5409 1.00000
273 -1.5377 1.00000
274 -1.5331 1.00000
275 -1.4902 1.00000
276 -1.4803 1.00000
277 -1.4802 1.00000
278 -1.4728 1.00000
279 -1.4592 1.00000
280 -1.4435 1.00000
281 -1.4312 1.00000
282 -1.4260 1.00000
283 -1.4232 1.00000
284 -1.4152 1.00000
285 -1.4100 1.00000
286 -1.4007 1.00000
287 -1.3875 1.00000
288 -1.2966 1.00000
289 -1.2758 1.00000
290 -1.2744 1.00000
291 -1.2671 1.00000
292 -1.2647 1.00000
293 -1.2558 1.00000
294 -1.2499 1.00000
295 -1.1578 1.00000
296 -1.1535 1.00000
297 -1.1492 1.00000
298 -0.9863 1.00000
299 -0.9652 1.00000
300 -0.9491 1.00000
301 -0.7559 1.00000
302 -0.7472 1.00000
303 -0.7459 1.00000
304 -0.7439 1.00000
305 -0.7391 1.00000
306 -0.7389 1.00000
307 -0.6810 1.00000
308 -0.6767 1.00000
309 -0.6072 1.00000
310 -0.5557 1.00000
311 -0.5535 1.00000
312 -0.5485 1.00000
313 -0.5416 1.00000
314 -0.5306 1.00000
315 -0.4917 1.00000
316 -0.4335 1.00000
317 -0.4204 1.00000
318 -0.3958 1.00000
319 -0.3464 1.00053
320 -0.3438 1.00068
321 -0.3413 1.00085
322 -0.2428 0.91908
323 -0.2234 0.67346
324 -0.1854 0.10390
325 -0.1831 0.08155
326 -0.1784 0.04319
327 -0.1755 0.02414
328 -0.1724 0.00732
329 -0.1713 0.00201
330 -0.1676 -0.01262
331 -0.1647 -0.02113
332 -0.1605 -0.02947
333 -0.1574 -0.03315
334 -0.1538 -0.03516
335 -0.1449 -0.03309
336 -0.1107 -0.00691
337 -0.1091 -0.00622
338 -0.1043 -0.00442
339 0.0171 -0.00000
340 0.0488 -0.00000
341 0.0543 -0.00000
342 0.0566 -0.00000
343 0.0668 -0.00000
344 0.0687 -0.00000
345 0.0701 -0.00000
346 0.0799 -0.00000
347 0.0845 -0.00000
348 0.0881 -0.00000
349 0.0911 -0.00000
350 0.0933 -0.00000
351 0.0987 -0.00000
352 0.1022 -0.00000
353 0.1785 -0.00000
354 0.3713 -0.00000
355 0.3745 -0.00000
356 0.3768 -0.00000
357 0.4006 -0.00000
358 0.4010 -0.00000
359 0.4030 -0.00000
360 0.4561 -0.00000
361 0.7243 -0.00000
362 0.7472 -0.00000
363 0.7791 -0.00000
364 1.8535 0.00000
365 1.8569 0.00000
366 1.8583 0.00000
367 1.8585 0.00000
368 1.8592 0.00000
369 1.8610 0.00000
370 1.9754 0.00000
371 2.1287 0.00000
372 2.1568 0.00000
373 2.1666 0.00000
374 2.1733 0.00000
375 2.1855 0.00000
376 2.1957 0.00000
377 2.2216 0.00000
378 2.2843 0.00000
379 2.3638 0.00000
380 2.3814 0.00000
381 2.3898 0.00000
382 2.3959 0.00000
383 2.4015 0.00000
384 2.4510 0.00000
385 2.5124 0.00000
386 2.5212 0.00000
387 2.5410 0.00000
388 2.6565 0.00000
389 2.8634 0.00000
390 2.8680 0.00000
391 2.8839 0.00000
392 3.4666 0.00000
393 3.4944 0.00000
394 3.5123 0.00000
395 3.5276 0.00000
396 3.5391 0.00000
397 3.5834 0.00000
398 4.1612 0.00000
399 4.4478 0.00000
400 4.4714 0.00000
401 4.4934 0.00000
402 4.5535 0.00000
403 4.5651 0.00000
404 4.8391 0.00000
405 5.1388 0.00000
406 5.2525 0.00000
407 5.3132 0.00000
408 5.3496 0.00000
409 5.3712 0.00000
410 5.4055 0.00000
411 5.4180 0.00000
412 5.5011 0.00000
413 5.6030 0.00000
414 5.7410 0.00000
415 5.7914 0.00000
416 5.8288 0.00000
417 5.8687 0.00000
418 5.9061 0.00000
419 5.9220 0.00000
420 5.9490 0.00000
421 6.0983 0.00000
422 6.1137 0.00000
423 6.2389 0.00000
424 6.3610 0.00000
425 6.3799 0.00000
426 6.4048 0.00000
427 6.4137 0.00000
428 6.4542 0.00000
429 6.5948 0.00000
430 6.6493 0.00000
431 6.6892 0.00000
432 6.7957 0.00000
433 6.8055 0.00000
434 6.8538 0.00000
435 6.8588 0.00000
436 7.0063 0.00000
437 7.0418 0.00000
438 7.1589 0.00000
439 7.1752 0.00000
440 7.1899 0.00000
441 7.2014 0.00000
442 7.2275 0.00000
443 7.2895 0.00000
444 7.3040 0.00000
445 7.3691 0.00000
446 7.3850 0.00000
447 7.4501 0.00000
448 7.5053 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.8562 1.00000
2 -22.0429 1.00000
3 -21.2199 1.00000
4 -19.6839 1.00000
5 -11.8191 1.00000
6 -9.7144 1.00000
7 -9.5615 1.00000
8 -9.2759 1.00000
9 -8.8833 1.00000
10 -8.2735 1.00000
11 -8.2719 1.00000
12 -8.2121 1.00000
13 -7.7095 1.00000
14 -7.5667 1.00000
15 -7.4839 1.00000
16 -7.3838 1.00000
17 -7.3799 1.00000
18 -7.2538 1.00000
19 -7.0920 1.00000
20 -7.0564 1.00000
21 -7.0471 1.00000
22 -7.0416 1.00000
23 -7.0398 1.00000
24 -6.8683 1.00000
25 -6.8639 1.00000
26 -6.8113 1.00000
27 -6.7103 1.00000
28 -6.7086 1.00000
29 -6.6740 1.00000
30 -6.6428 1.00000
31 -6.6402 1.00000
32 -6.5440 1.00000
33 -6.5399 1.00000
34 -6.5125 1.00000
35 -6.4288 1.00000
36 -6.4263 1.00000
37 -6.4212 1.00000
38 -6.3205 1.00000
39 -6.3093 1.00000
40 -6.3072 1.00000
41 -6.2837 1.00000
42 -6.2782 1.00000
43 -6.1765 1.00000
44 -6.1697 1.00000
45 -6.1643 1.00000
46 -6.1311 1.00000
47 -6.0803 1.00000
48 -6.0649 1.00000
49 -5.9980 1.00000
50 -5.9949 1.00000
51 -5.9829 1.00000
52 -5.9700 1.00000
53 -5.9617 1.00000
54 -5.9516 1.00000
55 -5.9453 1.00000
56 -5.9340 1.00000
57 -5.9235 1.00000
58 -5.9083 1.00000
59 -5.9037 1.00000
60 -5.8963 1.00000
61 -5.8905 1.00000
62 -5.8862 1.00000
63 -5.8736 1.00000
64 -5.8146 1.00000
65 -5.8107 1.00000
66 -5.7413 1.00000
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68 -5.7029 1.00000
69 -5.6564 1.00000
70 -5.6413 1.00000
71 -5.5779 1.00000
72 -5.5622 1.00000
73 -5.5513 1.00000
74 -5.5484 1.00000
75 -5.4916 1.00000
76 -5.4792 1.00000
77 -5.4719 1.00000
78 -5.3612 1.00000
79 -5.3510 1.00000
80 -5.2648 1.00000
81 -5.2398 1.00000
82 -5.2294 1.00000
83 -5.1807 1.00000
84 -5.1784 1.00000
85 -5.1250 1.00000
86 -5.1188 1.00000
87 -5.0842 1.00000
88 -5.0316 1.00000
89 -5.0229 1.00000
90 -5.0076 1.00000
91 -4.9993 1.00000
92 -4.9648 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) -37.72330
E6 (eV) : -19.9485
E8 (eV) : -17.7748
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389544.43394388931.54245************ -373.88646 -212.66477 -31.74793
Hartree399780.03364399355.65346************ -236.88366 -200.35670 15.24077
E(xc) -2992.45151 -2992.74327 -3010.55943 -0.48679 -0.13872 -0.18622
Local ************************807450.14910 586.75195 419.58398 8.59980
n-local 309.91119 298.30236 236.68841 0.55087 3.24786 2.25859
augment 3337.19015 3339.60083 3449.83624 0.63839 -1.70392 -0.54827
Kinetic 9876.97159 9885.25264 10145.44575 21.08459 -3.91656 5.34177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69419 -39.62220 -26.68104 0.02220 0.01888 -0.00471
-------------------------------------------------------------------------------------
Total -51.72067 -60.91133 -2.74782 -2.20890 4.07006 -1.04620
in kB -26.79426 -31.55554 -1.42353 -1.14434 2.10852 -0.54199
external pressure = -19.92 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.311E+01 0.321E+00 0.107E+04 0.309E+01 -.265E+00 -.107E+04 0.129E-01 -.444E-01 -.404E+00 0.541E-04 -.683E-04 -.177E-02
-.503E+00 -.541E+01 0.107E+04 0.510E+00 0.543E+01 -.107E+04 -.284E-02 -.166E-01 -.335E+00 -.739E-03 0.542E-03 -.160E-02
0.145E+01 0.512E+00 0.108E+04 -.144E+01 -.510E+00 -.108E+04 -.659E-02 0.124E-01 -.305E+00 -.324E-03 0.581E-03 -.163E-02
0.226E+01 -.484E+01 0.107E+04 -.226E+01 0.484E+01 -.107E+04 0.393E-03 -.146E-01 -.350E+00 -.128E-03 0.653E-03 -.150E-02
-.245E+01 0.363E+01 0.106E+04 0.245E+01 -.363E+01 -.106E+04 -.658E-02 0.256E-02 -.394E+00 0.228E-03 -.781E-03 -.160E-02
-.462E+00 0.482E+00 0.106E+04 0.442E+00 -.501E+00 -.106E+04 0.247E-01 0.203E-01 -.419E+00 0.614E-03 -.448E-03 -.148E-02
-.986E+00 0.493E+01 0.107E+04 0.942E+00 -.494E+01 -.107E+04 0.394E-01 0.218E-03 -.417E+00 0.404E-03 -.460E-03 -.158E-02
0.184E+00 -.214E+01 0.105E+04 -.172E+00 0.204E+01 -.105E+04 -.855E-02 0.964E-01 -.513E+00 -.514E-03 -.249E-03 -.142E-02
0.927E+01 0.164E+02 -.740E+03 -.923E+01 -.164E+02 0.739E+03 -.624E-01 0.134E-01 0.301E+00 -.508E-04 -.599E-04 -.143E-02
0.143E+02 -.457E+01 -.731E+03 -.143E+02 0.457E+01 0.731E+03 0.262E-01 0.582E-02 0.379E+00 -.169E-03 0.747E-03 -.171E-02
0.811E+01 0.907E+01 -.756E+03 -.818E+01 -.906E+01 0.756E+03 0.965E-01 0.124E-02 0.436E+00 -.294E-03 -.249E-04 -.149E-02
0.181E+01 -.359E+01 -.761E+03 -.183E+01 0.355E+01 0.761E+03 0.239E-01 0.364E-01 0.420E+00 0.383E-03 0.256E-03 -.169E-02
0.319E+01 0.135E+02 -.777E+03 -.315E+01 -.135E+02 0.776E+03 -.329E-01 -.348E-02 0.356E+00 0.583E-03 -.481E-03 -.151E-02
-.439E+01 -.613E+01 -.778E+03 0.438E+01 0.612E+01 0.778E+03 0.128E-01 0.145E-01 0.394E+00 0.542E-03 0.178E-03 -.152E-02
0.249E+01 0.548E+01 -.778E+03 -.249E+01 -.549E+01 0.777E+03 -.619E-02 0.397E-02 0.387E+00 -.142E-03 -.130E-03 -.134E-02
0.694E+01 -.546E+01 -.771E+03 -.692E+01 0.553E+01 0.771E+03 -.228E-01 -.813E-01 0.386E+00 0.496E-03 0.285E-03 -.181E-02
-.155E+02 -.699E+01 -.747E+03 0.156E+02 0.694E+01 0.746E+03 -.339E-01 0.483E-01 0.367E+00 0.203E-03 -.290E-04 -.149E-02
-.731E+01 0.139E+02 -.743E+03 0.741E+01 -.139E+02 0.743E+03 -.119E+00 0.753E-02 0.472E+00 0.281E-03 -.601E-03 -.147E-02
-.137E+01 -.710E+01 -.722E+03 0.131E+01 0.709E+01 0.722E+03 0.547E-01 -.349E-02 0.280E+00 -.417E-03 0.467E-03 -.151E-02
-.966E+01 0.545E+01 -.772E+03 0.963E+01 -.550E+01 0.772E+03 0.149E-01 0.681E-01 0.348E+00 0.644E-04 -.574E-03 -.150E-02
-.635E+01 -.160E+02 -.756E+03 0.636E+01 0.161E+02 0.755E+03 -.453E-02 -.109E+00 0.423E+00 -.518E-03 0.370E-03 -.145E-02
-.219E+01 -.136E+01 -.784E+03 0.215E+01 0.137E+01 0.784E+03 0.374E-01 -.216E-01 0.381E+00 -.630E-03 -.280E-03 -.152E-02
0.426E+01 -.192E+02 -.780E+03 -.425E+01 0.190E+02 0.780E+03 -.805E-02 0.158E+00 0.958E-01 -.519E-03 0.494E-03 -.173E-02
-.326E+01 0.621E+01 -.782E+03 0.328E+01 -.620E+01 0.782E+03 -.238E-01 -.103E-01 0.359E+00 0.187E-03 -.626E-03 -.169E-02
0.139E+02 0.589E+02 -.243E+04 -.137E+02 -.594E+02 0.243E+04 -.185E+00 0.402E+00 0.883E+00 0.360E-04 -.909E-04 -.190E-03
0.268E+02 0.559E+02 -.260E+04 -.268E+02 -.560E+02 0.260E+04 -.134E-01 0.159E+00 0.950E+00 0.127E-03 -.220E-03 -.399E-03
0.666E+02 0.541E+02 -.250E+04 -.671E+02 -.549E+02 0.250E+04 0.487E+00 0.819E+00 0.200E+01 -.923E-04 0.836E-04 -.434E-03
-.866E+01 0.656E+02 -.258E+04 0.868E+01 -.656E+02 0.258E+04 -.239E-01 0.796E-01 0.788E+00 0.298E-03 -.405E-03 -.582E-03
0.248E+02 -.792E+02 -.245E+04 -.244E+02 0.800E+02 0.245E+04 -.404E+00 -.856E+00 0.254E+01 -.194E-03 0.487E-03 -.596E-03
0.140E+02 -.249E+02 -.262E+04 -.141E+02 0.250E+02 0.262E+04 0.629E-01 -.107E+00 0.895E+00 0.702E-04 0.126E-03 -.101E-02
0.513E+02 -.236E+02 -.256E+04 -.517E+02 0.238E+02 0.256E+04 0.403E+00 -.215E+00 0.124E+01 0.190E-03 0.397E-03 -.777E-03
0.812E+01 0.667E+01 -.264E+04 -.815E+01 -.664E+01 0.264E+04 0.229E-01 -.391E-01 0.969E+00 0.395E-03 0.976E-04 -.739E-03
0.958E+01 0.135E+02 -.263E+04 -.963E+01 -.137E+02 0.263E+04 0.540E-01 0.113E+00 0.962E+00 -.310E-03 -.188E-03 -.535E-03
-.683E+01 0.123E+02 -.261E+04 0.670E+01 -.123E+02 0.261E+04 0.129E+00 0.130E-01 0.974E+00 -.767E-04 -.215E-03 -.496E-03
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.263E+04 0.121E-01 0.279E-01 0.927E+00 -.117E-03 -.338E-03 -.738E-03
-.767E+02 0.254E+02 -.252E+04 0.767E+02 -.255E+02 0.252E+04 -.106E+00 0.830E-01 0.498E+00 0.127E-03 -.383E-03 -.246E-03
-.157E+02 -.282E+02 -.263E+04 0.157E+02 0.283E+02 0.263E+04 -.292E-01 -.387E-01 0.102E+01 -.646E-04 0.153E-03 -.439E-03
-.425E+02 -.773E+02 -.246E+04 0.428E+02 0.774E+02 0.246E+04 -.287E+00 -.285E-01 0.904E+00 -.193E-03 0.207E-03 -.248E-03
-.593E+01 -.560E+02 -.261E+04 0.601E+01 0.562E+02 0.261E+04 -.728E-01 -.190E+00 0.103E+01 -.399E-03 0.183E-03 -.729E-03
-.415E+02 -.288E+02 -.261E+04 0.416E+02 0.288E+02 0.260E+04 -.228E-01 -.446E-01 0.102E+01 0.199E-03 0.104E-03 -.415E-03
-.114E+02 0.331E+02 -.233E+03 0.117E+02 -.336E+02 0.233E+03 0.447E+00 -.161E+00 0.376E+01 -.545E-05 0.119E-04 0.158E-04
-.283E+02 -.410E+01 -.215E+03 0.317E+02 0.129E+01 0.198E+03 -.178E+01 0.104E+01 0.107E+02 -.740E-05 -.112E-04 0.307E-04
-.230E+02 0.449E+02 -.320E+03 0.300E+02 -.503E+02 0.324E+03 -.618E+01 0.508E+01 -.395E+01 0.238E-04 -.174E-06 -.425E-05
0.273E+02 -.915E+02 -.341E+03 -.282E+02 0.101E+03 0.346E+03 0.874E+00 -.829E+01 -.407E+01 0.254E-04 -.187E-04 -.341E-04
-.953E+02 -.210E+03 -.171E+04 0.884E+02 0.234E+03 0.173E+04 0.473E+01 -.216E+02 -.172E+02 -.400E-04 -.113E-03 0.304E-04
0.163E+03 -.149E+02 -.181E+04 -.189E+03 -.167E+01 0.177E+04 0.253E+02 0.161E+02 0.307E+02 0.171E-03 -.214E-04 -.121E-03
-.219E+03 0.263E+03 -.165E+04 0.250E+03 -.293E+03 0.166E+04 -.307E+02 0.263E+02 -.105E+02 -.114E-03 0.180E-03 -.585E-04
0.310E+03 0.416E+02 -.169E+04 -.378E+03 -.419E+02 0.169E+04 0.573E+02 -.121E+01 -.377E+01 0.200E-03 -.163E-04 -.328E-04
-.173E+03 -.702E+02 -.179E+04 0.173E+03 0.779E+02 0.180E+04 0.102E+02 -.336E+01 -.178E+02 -.169E-04 -.203E-04 -.706E-05
-----------------------------------------------------------------------------------------------
-.601E+02 -.138E+02 0.114E+02 -.568E-13 -.171E-12 -.432E-11 0.601E+02 0.138E+02 -.113E+02 0.231E-03 -.349E-04 -.650E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99927 6.36592 0.02178 0.005585 -0.002169 -0.002515
9.61639 8.76683 0.01714 0.004733 0.000897 0.005348
8.23075 6.36712 0.02616 -0.000881 -0.005979 -0.016622
6.84296 8.76648 0.03327 -0.001404 0.001751 -0.009729
12.38337 3.96454 0.02233 0.004742 -0.003198 -0.010051
11.00127 1.56190 0.03232 -0.000242 0.000616 0.000003
9.61598 3.96491 0.02747 0.000626 -0.003399 -0.010134
2.68599 1.56351 0.01854 -0.002882 0.000842 -0.000871
15.15832 8.76646 0.03742 0.003973 0.000017 -0.003183
13.76988 6.36808 0.01930 0.003441 -0.002103 -0.004413
12.38467 8.76638 0.02427 0.003640 0.000696 0.007039
5.45763 6.36707 0.02268 -0.000757 -0.004157 -0.012930
8.22920 1.56274 0.02879 -0.000395 0.001171 0.000311
6.84581 3.96370 0.02512 -0.002445 0.001030 -0.010493
5.45805 1.56264 0.02491 0.004416 0.002842 -0.006523
4.07105 3.96405 0.01631 0.002825 0.001390 -0.015316
12.38482 7.16060 2.31858 -0.000130 -0.004521 0.003690
11.00016 4.75590 2.32220 -0.013822 0.002191 0.005486
9.61601 7.16314 2.31770 -0.007523 -0.000144 -0.000820
13.76885 4.75846 2.30461 0.014494 0.004475 0.014875
11.00095 9.56000 2.32421 -0.005102 -0.007406 0.009320
4.07157 2.35802 2.31370 -0.003197 -0.001111 -0.007771
8.23216 9.56295 2.31734 -0.006383 -0.020280 0.023034
12.38646 2.35288 2.32067 0.001091 0.001760 0.000272
8.22966 4.75889 2.31921 -0.006168 0.012422 -0.003402
6.84029 7.15883 2.32276 0.003250 0.001695 0.006392
5.45570 4.75619 2.30819 0.003040 0.014482 0.028927
15.15826 7.15790 2.32299 0.007064 -0.007760 0.010602
9.61697 2.35281 2.32563 0.001913 -0.002234 0.000479
13.77045 9.55880 2.32949 0.005294 -0.000027 0.002699
6.84400 2.35695 2.32308 -0.004532 -0.004034 -0.004434
16.54423 9.55005 2.34178 0.002641 -0.011445 0.006021
5.45821 3.14550 4.56968 -0.017848 0.004665 -0.042652
4.06413 5.54741 4.55495 0.015917 -0.001500 0.000979
2.67209 3.14629 4.56376 0.022564 0.005371 -0.009743
12.37933 5.54753 4.56957 -0.001094 -0.002096 -0.024786
6.84476 0.75323 4.58884 0.001463 -0.002193 -0.025812
10.99863 7.95327 4.58387 0.000854 -0.003144 -0.023094
4.06882 0.75504 4.58205 -0.005292 -0.005097 -0.024201
13.77074 7.95948 4.58061 -0.005645 -0.014516 -0.013701
9.61738 5.54910 4.57408 -0.017687 -0.003416 -0.013745
8.23995 3.14700 4.57694 -0.016386 0.011714 -0.006214
6.83917 5.55037 4.56566 -0.002070 -0.015933 0.019474
10.99880 3.14178 4.58691 -0.016670 0.017401 -0.025678
8.22748 7.96559 4.57148 -0.000020 -0.023516 -0.014738
1.29379 0.74854 4.59001 0.001538 -0.012652 -0.020150
5.45618 7.93937 4.60947 -0.003601 -0.012324 -0.016909
9.61647 0.74644 4.59635 -0.007291 -0.000558 -0.023519
6.84664 3.92533 6.84753 0.036174 -0.003417 0.079458
5.45124 1.53613 6.88348 0.005876 0.015092 -0.011383
4.04284 3.92147 6.82332 0.034162 -0.016574 0.004310
8.22763 1.53933 6.89288 -0.005736 0.034415 0.053009
5.44898 6.33087 6.87434 0.005567 -0.030836 0.028209
15.14856 8.74715 6.89763 -0.001560 -0.002967 -0.000243
13.74770 6.35018 6.83853 -0.000394 -0.006873 0.024774
12.38012 8.74916 6.88793 -0.005952 -0.001244 -0.008601
2.67323 1.53790 6.88243 0.003355 -0.007165 -0.010650
12.37214 3.94326 6.87765 0.000473 -0.003588 -0.011957
10.99397 1.54273 6.89801 -0.001817 -0.004491 -0.021925
9.61808 3.94336 6.89020 -0.094361 -0.024306 0.106845
9.61174 8.75025 6.88360 -0.006799 -0.019700 -0.016802
8.23911 6.35869 6.83634 -0.037250 0.022653 -0.071633
6.84236 8.75015 6.89399 0.000108 -0.016278 -0.019123
10.99580 6.34903 6.88302 -0.011450 -0.010149 -0.034566
8.38724 3.45706 9.47107 0.749246 -0.730065 3.401287
8.09912 5.31368 8.87913 1.590929 -1.771649 -6.243188
5.49163 4.87614 9.62062 0.912106 -0.362086 0.737648
4.75034 6.23492 9.61702 -0.018438 1.305654 0.934199
7.94357 5.43587 9.74119 -2.102209 2.622492 8.250454
4.81904 5.39819 9.18443 -1.000914 -0.542016 -1.573888
8.56941 3.40213 10.64180 0.280822 -3.150781 -4.347712
6.37938 4.44925 11.25459 -10.542927 -1.553149 0.165917
7.70204 4.48547 11.25284 10.245353 4.346512 -1.155240
-----------------------------------------------------------------------------------
total drift: -0.000403 0.000013 0.002786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.4447792788 eV
energy without entropy= -452.4443721447 energy(sigma->0) = -452.44464357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 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 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.196 7.837
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.365 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.215 7.807
50 0.375 0.214 7.204 7.793
51 0.371 0.214 7.211 7.796
52 0.375 0.217 7.201 7.793
53 0.358 0.216 7.200 7.774
54 0.374 0.213 7.207 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.202 7.793
58 0.376 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.205 7.799
61 0.376 0.215 7.202 7.792
62 0.379 0.220 7.213 7.812
63 0.373 0.212 7.206 7.792
64 0.375 0.214 7.203 7.792
65 0.887 0.376 0.196 1.459
66 1.283 0.886 0.444 2.613
67 1.189 0.693 0.374 2.256
68 1.214 0.675 0.380 2.269
69 0.146 0.651 0.000 0.797
70 0.146 0.647 0.000 0.793
71 0.152 0.631 0.000 0.783
72 0.152 0.650 0.000 0.803
73 0.516 0.702 0.143 1.360
--------------------------------------------------
tot 29.37 21.51 462.37 513.25
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): 6114.771
User time (sec): 4663.131
System time (sec): 1451.640
Elapsed time (sec): 6126.335
Maximum memory used (kb): 212140.
Average memory used (kb): N/A
Minor page faults: 172629
Major page faults: 0
Voluntary context switches: 3473