./iterations/neb1_max2_image05_iter5_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 14:35:00
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 0.911 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 31 2.77 24 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 20 2.77 18 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 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 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 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 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 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.246 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 22 2.77 27 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 2.77 29 2.77 30 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 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 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 35 2.77 43 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 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.79 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 55 2.77 35 2.77 20 2.77 34 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 30 2.77 40 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78
31 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 37 2.77
39 2.77 61 2.80 56 2.80 64 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 38 2.77 46 2.77 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 0.579 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 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 23 2.76 26 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 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 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 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 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- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
51 2.80 62 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 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 0.660 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 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 2.26 61 2.76 64 2.76 63 2.77 41 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 62 2.77 61 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.361 0.327- 71 1.14 66 1.97
66 0.456 0.552 0.304- 69 0.99 65 1.97 62 2.26 49 2.72
67 0.243 0.507 0.331- 70 0.97 68 1.56
68 0.103 0.650 0.331- 70 0.96 67 1.56
69 0.431 0.564 0.337- 66 0.99
70 0.153 0.560 0.316- 68 0.96 67 0.97
71 0.598 0.353 0.366- 65 1.14
72 0.337 0.465 0.388-
73 0.466 0.469 0.388-
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)
0.660617340 0.663016680 0.000742740
0.410854440 0.913067740 0.000583610
0.410838930 0.663132830 0.000876950
0.160706370 0.913042340 0.001116540
0.910520190 0.412907670 0.000762470
0.910964320 0.162680120 0.001105140
0.660880910 0.412941860 0.000928050
0.160867980 0.162858570 0.000648030
0.910729480 0.913030360 0.001260080
0.910400180 0.663230260 0.000653640
0.660573330 0.913015730 0.000828090
0.160704830 0.663128770 0.000754200
0.660885750 0.162752850 0.000982770
0.411070370 0.412818930 0.000843600
0.410938170 0.162760300 0.000861470
0.160789210 0.412855120 0.000564710
0.744204650 0.745784890 0.079804890
0.744532120 0.495354200 0.079917360
0.494328750 0.746057040 0.079763740
0.994148700 0.495619060 0.079341020
0.494435680 0.995678550 0.079997720
0.244494190 0.245633280 0.079669820
0.244540150 0.996004290 0.079758390
0.994737710 0.245107280 0.079883140
0.494487330 0.495657540 0.079799680
0.244191570 0.745626660 0.079912190
0.244429100 0.495394470 0.079451030
0.994488470 0.745508750 0.079934310
0.744908400 0.245073140 0.080031960
0.744288380 0.995572660 0.080171470
0.494572490 0.245501680 0.079958400
0.994913380 0.994702250 0.080575080
0.328502000 0.327709150 0.157315280
0.077713300 0.577824840 0.156778790
0.077269240 0.327763600 0.157125810
0.827717690 0.577812240 0.157282060
0.578145000 0.078477060 0.157938740
0.577888210 0.828374630 0.157766070
0.327695540 0.078685560 0.157715000
0.827602500 0.829008970 0.157648390
0.578508080 0.577990150 0.157406390
0.579326760 0.327804940 0.157506390
0.327873750 0.578148030 0.157108540
0.828509620 0.327255290 0.157843090
0.327271690 0.829699690 0.157308820
0.077752870 0.078038550 0.157976960
0.078638860 0.827044980 0.158574520
0.828495590 0.077811510 0.158181320
0.413082940 0.408977120 0.235678110
0.411682210 0.160064950 0.236945020
0.160395620 0.408651310 0.234948730
0.661930920 0.160420000 0.237245230
0.161756150 0.659601610 0.236515130
0.910851670 0.911103520 0.237400180
0.909332610 0.661479200 0.235406950
0.661047030 0.911288850 0.237083180
0.161055260 0.160263310 0.236914210
0.910622030 0.410765660 0.236736700
0.911313790 0.160735370 0.237414920
0.662220190 0.410748440 0.237097890
0.411287320 0.911429880 0.236929500
0.411977290 0.662494100 0.235231330
0.161497140 0.911423580 0.237262230
0.661189010 0.661324660 0.236901870
0.576159810 0.360976190 0.326930840
0.455650750 0.551999190 0.303796230
0.242890290 0.507062200 0.331123230
0.103232580 0.649557470 0.330951750
0.430736040 0.564486550 0.336770100
0.152883500 0.560117550 0.315960420
0.597717880 0.352603780 0.365586090
0.336900780 0.464731410 0.388213090
0.465797730 0.469048480 0.387780000
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)
0.66061734 0.66301668 0.00074274
0.41085444 0.91306774 0.00058361
0.41083893 0.66313283 0.00087695
0.16070637 0.91304234 0.00111654
0.91052019 0.41290767 0.00076247
0.91096432 0.16268012 0.00110514
0.66088091 0.41294186 0.00092805
0.16086798 0.16285857 0.00064803
0.91072948 0.91303036 0.00126008
0.91040018 0.66323026 0.00065364
0.66057333 0.91301573 0.00082809
0.16070483 0.66312877 0.00075420
0.66088575 0.16275285 0.00098277
0.41107037 0.41281893 0.00084360
0.41093817 0.16276030 0.00086147
0.16078921 0.41285512 0.00056471
0.74420465 0.74578489 0.07980489
0.74453212 0.49535420 0.07991736
0.49432875 0.74605704 0.07976374
0.99414870 0.49561906 0.07934102
0.49443568 0.99567855 0.07999772
0.24449419 0.24563328 0.07966982
0.24454015 0.99600429 0.07975839
0.99473771 0.24510728 0.07988314
0.49448733 0.49565754 0.07979968
0.24419157 0.74562666 0.07991219
0.24442910 0.49539447 0.07945103
0.99448847 0.74550875 0.07993431
0.74490840 0.24507314 0.08003196
0.74428838 0.99557266 0.08017147
0.49457249 0.24550168 0.07995840
0.99491338 0.99470225 0.08057508
0.32850200 0.32770915 0.15731528
0.07771330 0.57782484 0.15677879
0.07726924 0.32776360 0.15712581
0.82771769 0.57781224 0.15728206
0.57814500 0.07847706 0.15793874
0.57788821 0.82837463 0.15776607
0.32769554 0.07868556 0.15771500
0.82760250 0.82900897 0.15764839
0.57850808 0.57799015 0.15740639
0.57932676 0.32780494 0.15750639
0.32787375 0.57814803 0.15710854
0.82850962 0.32725529 0.15784309
0.32727169 0.82969969 0.15730882
0.07775287 0.07803855 0.15797696
0.07863886 0.82704498 0.15857452
0.82849559 0.07781151 0.15818132
0.41308294 0.40897712 0.23567811
0.41168221 0.16006495 0.23694502
0.16039562 0.40865131 0.23494873
0.66193092 0.16042000 0.23724523
0.16175615 0.65960161 0.23651513
0.91085167 0.91110352 0.23740018
0.90933261 0.66147920 0.23540695
0.66104703 0.91128885 0.23708318
0.16105526 0.16026331 0.23691421
0.91062203 0.41076566 0.23673670
0.91131379 0.16073537 0.23741492
0.66222019 0.41074844 0.23709789
0.41128732 0.91142988 0.23692950
0.41197729 0.66249410 0.23523133
0.16149714 0.91142358 0.23726223
0.66118901 0.66132466 0.23690187
0.57615981 0.36097619 0.32693084
0.45565075 0.55199919 0.30379623
0.24289029 0.50706220 0.33112323
0.10323258 0.64955747 0.33095175
0.43073604 0.56448655 0.33677010
0.15288350 0.56011755 0.31596042
0.59771788 0.35260378 0.36558609
0.33690078 0.46473141 0.38821309
0.46579773 0.46904848 0.38778000
position of ions in cartesian coordinates (Angst):
10.99959677 6.36597869 0.02157839
9.61664607 8.76685300 0.01695528
8.23097268 6.36709391 0.02547751
6.84313892 8.76660913 0.03243818
12.38377783 3.96454796 0.02215159
11.00157819 1.56197907 0.03210698
9.61624193 3.96487624 0.02696209
2.68632520 1.56369246 0.01882683
15.15850284 8.76649410 0.03660836
13.77009781 6.36802938 0.01898982
12.38496582 8.76635363 0.02405801
5.45773871 6.36705492 0.02191133
8.22938557 1.56267739 0.02855184
6.84593629 3.96369592 0.02450862
5.45828334 1.56274892 0.02502778
4.07129501 3.96404340 0.01640619
12.38514217 7.16068066 2.31852457
11.00052303 4.75616131 2.32179210
9.61630199 7.16329371 2.31732907
13.76946504 4.75870437 2.30504803
11.00125163 9.56004369 2.32412675
4.07233791 2.35845684 2.31460046
8.23249090 9.56317130 2.31717364
12.38729605 2.35340643 2.32079792
8.22998329 4.75907384 2.31837321
6.84067060 7.15916140 2.32164190
5.45615468 4.75654796 2.30824409
15.15848279 7.15802929 2.32228454
9.61727452 2.35307864 2.32512150
13.77075624 9.55902698 2.32917461
6.84420120 2.35719328 2.32298441
16.54458518 9.55066971 2.34090045
5.45870740 3.14651128 4.57038839
4.06474203 5.54800615 4.55480206
2.67361705 3.14703409 4.56488382
12.37989497 5.54788517 4.56942326
6.84486870 0.75350034 4.58850140
10.99904064 7.95366904 4.58348492
4.06931669 0.75550226 4.58200122
13.77111413 7.95975968 4.58006603
9.61791947 5.54959338 4.57303535
8.24010714 3.14743101 4.57594059
6.84003722 5.55110927 4.56438209
10.99972534 3.14215353 4.58572254
8.22782604 7.96639165 4.57020071
1.29464093 0.74928997 4.58961179
5.45654276 7.94090236 4.60697234
9.61679092 0.74711003 4.59554894
6.84695257 3.92680864 6.84701764
5.45159090 1.53686942 6.88382443
4.04362771 3.92368037 6.82582739
8.22804123 1.54027845 6.89254625
5.44984196 6.33318877 6.87133509
15.14917621 8.74799347 6.89704792
13.74855486 6.35121652 6.83913978
12.38064481 8.74977293 6.88783831
2.67401486 1.53877398 6.88292932
12.37303280 3.94398137 6.87777223
10.99467211 1.54330648 6.89747616
9.61893128 3.94381604 6.88826567
9.61236597 8.75112703 6.88337353
8.24005279 6.36096112 6.83403760
6.84293259 8.75106654 6.89304014
10.99655519 6.34973270 6.88257082
8.38887862 3.46592597 9.49812958
8.11173313 5.30004023 8.82601335
5.50377352 4.86857609 9.61992862
4.74531788 6.23674959 9.61494671
7.90472930 5.41993807 9.78398382
4.79998697 5.37798896 9.17941241
8.58147873 3.38553798 10.62115784
6.31139973 4.46213548 11.27852677
7.76439864 4.50358598 11.26594446
--------------------------------------------------------------------------------------------------------
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 4606 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4227437E+04 (-0.2538914E+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] -14346.096525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007311 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963800
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404417.19347081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02932635
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00144882
eigenvalues EBANDS = 2473.02170233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.43745640 eV
energy without entropy = 4227.43890522 energy(sigma->0) = 4227.43793934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4330982E+04 (-0.3925131E+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] -14346.096525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007311 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963800
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404417.19347081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02932635
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00261609
eigenvalues EBANDS = -1857.96392657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.54410759 eV
energy without entropy = -103.54672368 energy(sigma->0) = -103.54497962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3224933E+03 (-0.3018274E+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] -14346.096525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007311 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963800
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404417.19347081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02932635
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00645475
eigenvalues EBANDS = -2180.46109787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.03744023 eV
energy without entropy = -426.04389498 energy(sigma->0) = -426.03959182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8453704E+01 (-0.8357202E+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] -14346.096525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007311 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963800
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404417.19347081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02932635
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00879183
eigenvalues EBANDS = -2188.91713874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49114403 eV
energy without entropy = -434.49993586 energy(sigma->0) = -434.49407464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.2902349E+00 (-0.2892959E+00)
number of electron 674.0000010 magnetization 69.7848050
augmentation part 188.6560320 magnetization 54.6000443
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14346.096525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10000E+02 rms(broyden)= 0.10000E+02
rms(prec ) = 0.10069E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963800
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404417.19347081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02932635
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00889095
eigenvalues EBANDS = -2189.20747280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78137896 eV
energy without entropy = -434.79026991 energy(sigma->0) = -434.78434261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.5743809E+02 (-0.1154897E+02)
number of electron 674.0000010 magnetization 66.5517200
augmentation part 198.6324968 magnetization 48.1219903
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.228811 electrons x Angstroem
Tr[quadrupol] -14336.458204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction 1.937238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68601E+01 rms(broyden)= 0.68599E+01
rms(prec ) = 0.70967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
1.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58803395
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403674.67970171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.30798399
PAW double counting = 52111.81775607 -50403.13168594
entropy T*S EENTRO = 0.00015629
eigenvalues EBANDS = -2794.31561416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34328586 eV
energy without entropy = -377.34344215 energy(sigma->0) = -377.34333796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.1760289E+03 (-0.2074542E+02)
number of electron 674.0000010 magnetization 64.0701180
augmentation part 192.3138089 magnetization 50.0153804
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.996200 electrons x Angstroem
Tr[quadrupol] -14356.347137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.262633 eV
added-field ion interaction -52.186171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02
rms(prec ) = 0.12018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
1.3706 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.20352238
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404450.29358796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06241489
PAW double counting = 57169.28714475 -55505.15005892
entropy T*S EENTRO = -0.00634443
eigenvalues EBANDS = -2082.54503372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.37215737 eV
energy without entropy = -553.36581294 energy(sigma->0) = -553.37004256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.5146868E+02 (-0.1008150E+02)
number of electron 674.0000010 magnetization 62.6295212
augmentation part 198.6427766 magnetization 47.9045502
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.113537 electrons x Angstroem
Tr[quadrupol] -14355.074008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.283607 eV
added-field ion interaction 100.678188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85174E+01 rms(broyden)= 0.85161E+01
rms(prec ) = 0.10644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
1.5955 0.4335 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.04690796
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404035.66535134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71102713
PAW double counting = 60017.44449424 -58385.34783326
entropy T*S EENTRO = 0.00381394
eigenvalues EBANDS = -2569.16631873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.90347440 eV
energy without entropy = -501.90728834 energy(sigma->0) = -501.90474571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.9696519E+02 (-0.4324673E+01)
number of electron 674.0000010 magnetization 60.3194388
augmentation part 201.2055311 magnetization 48.7993919
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.434701 electrons x Angstroem
Tr[quadrupol] -14342.453593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.060219 eV
added-field ion interaction -54.953214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47768E+01 rms(broyden)= 0.47751E+01
rms(prec ) = 0.66037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
1.9319 0.7338 0.3515 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.63889447
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403809.93241400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84493826
PAW double counting = 61174.24083179 -59554.68824686
entropy T*S EENTRO = -0.04077669
eigenvalues EBANDS = -2531.07129979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.93828717 eV
energy without entropy = -404.89751048 energy(sigma->0) = -404.92469494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2485279E+02 (-0.5725006E+01)
number of electron 674.0000010 magnetization 58.1715547
augmentation part 199.3705406 magnetization 43.7204590
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.543937 electrons x Angstroem
Tr[quadrupol] -14359.414513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069738 eV
added-field ion interaction 68.350375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59660E+01 rms(broyden)= 0.59657E+01
rms(prec ) = 0.76503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.1606 0.8146 0.3448 0.2755 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.93296397
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404122.12681056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45733655
PAW double counting = 61901.30777417 -60284.48684203
entropy T*S EENTRO = -0.01974552
eigenvalues EBANDS = -2362.92553609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.79107385 eV
energy without entropy = -429.77132833 energy(sigma->0) = -429.78449201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9633
total energy-change (2. order) : 0.4551624E+02 (-0.1140543E+01)
number of electron 674.0000010 magnetization 57.5465061
augmentation part 200.4568414 magnetization 42.9790491
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.144494 electrons x Angstroem
Tr[quadrupol] -14355.821800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction 2.947845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36018E+01 rms(broyden)= 0.36017E+01
rms(prec ) = 0.41684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.9215 0.7654 0.7654 0.2751 0.2751 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59956125
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404134.66299740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75994223
PAW double counting = 62561.07743425 -60950.03152784
entropy T*S EENTRO = 0.00491556
eigenvalues EBANDS = -2237.09194765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.27483395 eV
energy without entropy = -384.27974951 energy(sigma->0) = -384.27647247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.7106074E+01 (-0.7760352E+00)
number of electron 674.0000010 magnetization 56.5336067
augmentation part 201.0276953 magnetization 40.7391766
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.361687 electrons x Angstroem
Tr[quadrupol] -14351.510651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003827 eV
added-field ion interaction -0.175187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28900E+01 rms(broyden)= 0.28899E+01
rms(prec ) = 0.37366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.8926 0.7732 0.7732 0.4263 0.2749 0.2749 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47331257
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404030.15625174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75683282
PAW double counting = 62012.84633474 -60393.79860657
entropy T*S EENTRO = -0.00241651
eigenvalues EBANDS = -2341.35775129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.16876034 eV
energy without entropy = -377.16634383 energy(sigma->0) = -377.16795484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.1591053E+01 (-0.4499400E+00)
number of electron 674.0000010 magnetization 55.1565535
augmentation part 200.9923111 magnetization 38.8628695
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.208668 electrons x Angstroem
Tr[quadrupol] -14349.279520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction 1.144110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19140E+01 rms(broyden)= 0.19139E+01
rms(prec ) = 0.22836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
1.9933 0.7798 0.7798 0.6882 0.2720 0.2720 0.1209 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79516281
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403989.30618156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.49630134
PAW double counting = 61914.75959357 -60292.91048203
entropy T*S EENTRO = -0.00841387
eigenvalues EBANDS = -2382.47347365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57770773 eV
energy without entropy = -375.56929386 energy(sigma->0) = -375.57490311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.1018768E+01 (-0.2297150E+00)
number of electron 674.0000010 magnetization 53.7304959
augmentation part 200.8470297 magnetization 37.5272701
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.153471 electrons x Angstroem
Tr[quadrupol] -14349.054051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000689 eV
added-field ion interaction 0.074336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12695E+01 rms(broyden)= 0.12693E+01
rms(prec ) = 0.13977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.0148 0.8262 0.8262 0.5264 0.3812 0.2897 0.2897 0.1209 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72597391
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403990.91991696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97734397
PAW double counting = 62101.10856846 -60480.38895014
entropy T*S EENTRO = -0.01466017
eigenvalues EBANDS = -2377.15462031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.59647559 eV
energy without entropy = -376.58181542 energy(sigma->0) = -376.59158886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4110851E+01 (-0.9601671E-01)
number of electron 674.0000010 magnetization 51.0262387
augmentation part 200.8210089 magnetization 34.5236958
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.206256 electrons x Angstroem
Tr[quadrupol] -14349.409148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction -0.515491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.0660 0.9564 0.9564 0.6823 0.6823 0.6280 0.2731 0.2731 0.1209 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13559171
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404003.56333789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.02591825
PAW double counting = 62162.33495756 -60542.12839588
entropy T*S EENTRO = -0.00375314
eigenvalues EBANDS = -2364.57809262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70732635 eV
energy without entropy = -380.70357321 energy(sigma->0) = -380.70607531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.4850491E+01 (-0.2066614E+00)
number of electron 674.0000010 magnetization 48.1057156
augmentation part 200.5822943 magnetization 32.5480934
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.060430 electrons x Angstroem
Tr[quadrupol] -14350.415711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -0.151032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11108E+01 rms(broyden)= 0.11107E+01
rms(prec ) = 0.11954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.1715 1.0894 1.0894 0.9080 0.6763 0.6763 0.2750 0.2750 0.1209 0.1984
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50118865
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404041.08625878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.01656804
PAW double counting = 62235.13479785 -60615.43582952
entropy T*S EENTRO = 0.00302848
eigenvalues EBANDS = -2328.76109807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55781769 eV
energy without entropy = -385.56084617 energy(sigma->0) = -385.55882718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.3908899E+01 (-0.1296279E+00)
number of electron 674.0000010 magnetization 46.1704532
augmentation part 200.4011902 magnetization 31.0393073
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.003072 electrons x Angstroem
Tr[quadrupol] -14351.065435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81157E+00 rms(broyden)= 0.81155E+00
rms(prec ) = 0.86667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.1297 1.3725 0.9732 0.9732 0.6302 0.6302 0.4564 0.1209 0.2732 0.2732
0.1964 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65381491
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404067.21121358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.33649409
PAW double counting = 62257.16562723 -60637.56514632
entropy T*S EENTRO = -0.00073244
eigenvalues EBANDS = -2303.91534583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46671629 eV
energy without entropy = -389.46598385 energy(sigma->0) = -389.46647215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2449342E+01 (-0.6042970E-01)
number of electron 674.0000010 magnetization 43.5786943
augmentation part 200.3618732 magnetization 28.9162117
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.024523 electrons x Angstroem
Tr[quadrupol] -14350.909522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.134457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70359E+00 rms(broyden)= 0.70359E+00
rms(prec ) = 0.76935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
2.0573 2.0573 0.8505 0.8505 0.6798 0.6798 0.6454 0.3842 0.2728 0.2728
0.1209 0.1970 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51785265
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404066.46396562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.93263134
PAW double counting = 62162.70967473 -60542.08549172
entropy T*S EENTRO = -0.00019059
eigenvalues EBANDS = -2306.59635509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.91605866 eV
energy without entropy = -391.91586807 energy(sigma->0) = -391.91599513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.3622971E+01 (-0.9627527E-01)
number of electron 674.0000010 magnetization 41.3050719
augmentation part 200.3160463 magnetization 27.5190204
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.026526 electrons x Angstroem
Tr[quadrupol] -14350.863994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.091994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60896E+00 rms(broyden)= 0.60895E+00
rms(prec ) = 0.66121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.1912 2.1912 0.8687 0.8687 0.7569 0.7569 0.5747 0.5747 0.1209 0.2736
0.2736 0.1968 0.2485 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74430007
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404062.74118605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.62765610
PAW double counting = 62030.13730794 -60407.94132408
entropy T*S EENTRO = -0.01144686
eigenvalues EBANDS = -2313.42412215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.53902939 eV
energy without entropy = -395.52758253 energy(sigma->0) = -395.53521377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.2789080E+01 (-0.6789242E-01)
number of electron 674.0000010 magnetization 40.4452931
augmentation part 200.2929509 magnetization 27.7984170
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.014533 electrons x Angstroem
Tr[quadrupol] -14350.855033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.426583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58932E+00 rms(broyden)= 0.58931E+00
rms(prec ) = 0.61073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
2.1684 2.1684 0.9101 0.9101 0.7823 0.7823 0.5779 0.5779 0.2746 0.2746
0.1209 0.2441 0.2441 0.1986 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22573809
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404062.28077491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78214829
PAW double counting = 61967.59949969 -60344.54672580
entropy T*S EENTRO = -0.02086572
eigenvalues EBANDS = -2315.15691446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.32810917 eV
energy without entropy = -398.30724345 energy(sigma->0) = -398.32115393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.3906443E+00 (-0.1120036E-01)
number of electron 674.0000010 magnetization 38.2043382
augmentation part 200.2853906 magnetization 25.9880381
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.013612 electrons x Angstroem
Tr[quadrupol] -14350.943950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.602624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56905E+00 rms(broyden)= 0.56905E+00
rms(prec ) = 0.58813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.2407 2.2407 1.1350 1.1350 0.7636 0.7636 0.5792 0.5479 0.5479 0.4091
0.2733 0.2733 0.1209 0.2422 0.1969 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04969747
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404062.81121136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.60877509
PAW double counting = 61963.71918276 -60340.57923216
entropy T*S EENTRO = -0.02244136
eigenvalues EBANDS = -2314.75330958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.71875350 eV
energy without entropy = -398.69631213 energy(sigma->0) = -398.71127304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.1694771E+01 (-0.4049562E-01)
number of electron 674.0000010 magnetization 32.2073012
augmentation part 200.2686318 magnetization 20.9258772
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.020508 electrons x Angstroem
Tr[quadrupol] -14351.115122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.091482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56007E+00 rms(broyden)= 0.56007E+00
rms(prec ) = 0.58655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
2.9895 2.5425 1.4144 1.4144 0.7496 0.7496 0.7708 0.5996 0.5996 0.4550
0.1209 0.2737 0.2737 0.2703 0.2411 0.1968 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56083323
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404064.64664991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44634445
PAW double counting = 61938.33477664 -60314.94355371
entropy T*S EENTRO = -0.01953392
eigenvalues EBANDS = -2313.21552656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.41352414 eV
energy without entropy = -400.39399022 energy(sigma->0) = -400.40701284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13947
total energy-change (2. order) :-0.4054158E+01 (-0.1994489E+00)
number of electron 674.0000010 magnetization 25.8492945
augmentation part 200.1769736 magnetization 16.4944177
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.028475 electrons x Angstroem
Tr[quadrupol] -14351.423363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.430518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58070E+00 rms(broyden)= 0.58069E+00
rms(prec ) = 0.63805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
5.7368 2.2721 1.5030 1.5030 0.7748 0.7748 0.8696 0.6005 0.6005 0.5130
0.1209 0.2737 0.2737 0.3261 0.2608 0.2285 0.1969 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22178518
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404066.30113305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.67844953
PAW double counting = 61825.98020186 -60201.46130629
entropy T*S EENTRO = -0.00544540
eigenvalues EBANDS = -2313.65001915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46768167 eV
energy without entropy = -404.46223627 energy(sigma->0) = -404.46586653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14005
total energy-change (2. order) :-0.3300031E+01 (-0.1733891E+00)
number of electron 674.0000010 magnetization 22.0567231
augmentation part 200.0158179 magnetization 15.0606413
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031156 electrons x Angstroem
Tr[quadrupol] -14351.777826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.286344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61719E+00 rms(broyden)= 0.61718E+00
rms(prec ) = 0.68059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
7.3141 2.2746 1.5876 1.5876 0.7868 0.7868 0.8453 0.5900 0.5900 0.5070
0.4110 0.2737 0.2737 0.1209 0.2965 0.2429 0.2106 0.1961 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36595477
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404065.70723019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28850808
PAW double counting = 61713.36045721 -60087.77931114
entropy T*S EENTRO = -0.02176691
eigenvalues EBANDS = -2316.34411011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.76771265 eV
energy without entropy = -407.74594573 energy(sigma->0) = -407.76045701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.1357886E+01 (-0.5579549E-01)
number of electron 674.0000010 magnetization 19.0787125
augmentation part 199.9469213 magnetization 13.7873378
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036886 electrons x Angstroem
Tr[quadrupol] -14352.020591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.302782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57180E+00 rms(broyden)= 0.57179E+00
rms(prec ) = 0.61138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
8.0386 2.3007 1.6421 1.6421 0.7953 0.7953 0.8058 0.5853 0.5853 0.4524
0.4524 0.3390 0.2737 0.2737 0.1209 0.2528 0.2301 0.1991 0.1999 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34950484
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404059.54356123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10128622
PAW double counting = 61666.98761421 -60041.20180607
entropy T*S EENTRO = -0.02921331
eigenvalues EBANDS = -2322.85920857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12559827 eV
energy without entropy = -409.09638495 energy(sigma->0) = -409.11586050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.9141899E+00 (-0.2341529E-01)
number of electron 674.0000010 magnetization 17.0688876
augmentation part 199.9375683 magnetization 13.2002419
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.057258 electrons x Angstroem
Tr[quadrupol] -14351.933013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -1.509795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56774E+00 rms(broyden)= 0.56773E+00
rms(prec ) = 0.60575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
8.3292 2.3080 1.6740 1.6740 0.7993 0.7993 0.8009 0.6047 0.6047 0.4657
0.3197 0.3197 0.1209 0.2736 0.2736 0.2972 0.2972 0.2406 0.1966 0.2081
0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14243574
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404048.61033513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20318360
PAW double counting = 61630.25530950 -60004.46866494
entropy T*S EENTRO = -0.02822165
eigenvalues EBANDS = -2333.60328094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03978818 eV
energy without entropy = -410.01156652 energy(sigma->0) = -410.03038096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.5689934E+00 (-0.7595188E-02)
number of electron 674.0000010 magnetization 12.7395114
augmentation part 199.9431399 magnetization 9.7617016
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.075351 electrons x Angstroem
Tr[quadrupol] -14351.840739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -1.762057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56972E+00 rms(broyden)= 0.56972E+00
rms(prec ) = 0.61148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
9.4465 2.2837 1.7869 1.7869 0.8054 0.8054 0.8408 0.6727 0.6727 0.6171
0.6171 0.5220 0.4051 0.2737 0.2737 0.1209 0.3126 0.2510 0.2319 0.1970
0.2049 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89010360
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404040.81540885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59223157
PAW double counting = 61613.78752920 -59988.13513942
entropy T*S EENTRO = -0.02226539
eigenvalues EBANDS = -2340.97561798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60878163 eV
energy without entropy = -410.58651624 energy(sigma->0) = -410.60135983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12085
total energy-change (2. order) :-0.5868934E+00 (-0.2032749E-01)
number of electron 674.0000010 magnetization 7.9132563
augmentation part 199.9675700 magnetization 6.2829074
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.089951 electrons x Angstroem
Tr[quadrupol] -14351.794533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -1.835098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50484E+00 rms(broyden)= 0.50483E+00
rms(prec ) = 0.53319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
11.3983 2.1530 2.0449 2.0449 0.9140 0.9140 0.8906 0.7977 0.7977 0.6197
0.6197 0.5031 0.5031 0.1209 0.2737 0.2737 0.3394 0.2837 0.2483 0.2319
0.1970 0.2054 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81699235
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404027.04709784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86233135
PAW double counting = 61606.23982389 -59981.16030736
entropy T*S EENTRO = 0.00451876
eigenvalues EBANDS = -2353.98172179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19567501 eV
energy without entropy = -411.20019377 energy(sigma->0) = -411.19718126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) :-0.6009915E+00 (-0.1578642E-01)
number of electron 674.0000010 magnetization 5.6639127
augmentation part 200.0359199 magnetization 4.6610200
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.092207 electrons x Angstroem
Tr[quadrupol] -14351.760540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -1.330897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42610E+00 rms(broyden)= 0.42609E+00
rms(prec ) = 0.45313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
13.3827 2.3348 2.3348 1.9685 0.9076 0.8674 0.8674 0.8080 0.8080 0.6554
0.6554 0.5609 0.5609 0.3826 0.2737 0.2737 0.1209 0.3081 0.2491 0.2352
0.2064 0.1969 0.1905 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32118165
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -404007.89572735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98968884
PAW double counting = 61632.22455051 -60008.32000115
entropy T*S EENTRO = 0.00627439
eigenvalues EBANDS = -2372.19241906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79666653 eV
energy without entropy = -411.80294092 energy(sigma->0) = -411.79875799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.5762112E+00 (-0.7268621E-02)
number of electron 674.0000010 magnetization 5.1721677
augmentation part 200.0969172 magnetization 4.5994225
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.085059 electrons x Angstroem
Tr[quadrupol] -14351.356295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -1.735307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31471E+00 rms(broyden)= 0.31471E+00
rms(prec ) = 0.33515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
15.4240 2.3870 2.3870 1.9361 0.8794 0.8794 0.9289 0.9289 0.7633 0.7633
0.7013 0.5649 0.5649 0.5054 0.3528 0.2737 0.2737 0.1209 0.2973 0.2512
0.2315 0.1970 0.2052 0.1771 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91680882
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403988.62844586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08592875
PAW double counting = 61696.25281948 -60073.82441262
entropy T*S EENTRO = 0.00286831
eigenvalues EBANDS = -2389.24823031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37287777 eV
energy without entropy = -412.37574608 energy(sigma->0) = -412.37383388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.8459345E+00 (-0.4826483E-02)
number of electron 674.0000010 magnetization 3.6686037
augmentation part 200.1362776 magnetization 3.1063137
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.072304 electrons x Angstroem
Tr[quadrupol] -14351.006337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -1.690810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26665E+00 rms(broyden)= 0.26664E+00
rms(prec ) = 0.28500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
18.9897 2.3607 2.3607 1.9426 1.1636 1.1636 1.0134 1.0134 0.7628 0.7628
0.5944 0.5944 0.6064 0.6064 0.3832 0.2737 0.2737 0.1209 0.3164 0.2793
0.2493 0.2320 0.1970 0.2053 0.1770 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96136374
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403973.45397860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.08359770
PAW double counting = 61709.43682975 -60087.49192743
entropy T*S EENTRO = 0.00275221
eigenvalues EBANDS = -2403.82723528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21881226 eV
energy without entropy = -413.22156447 energy(sigma->0) = -413.21972966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.9528511E+00 (-0.7932706E-02)
number of electron 674.0000010 magnetization 3.6847085
augmentation part 200.2113489 magnetization 3.2892426
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.043956 electrons x Angstroem
Tr[quadrupol] -14350.315598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -0.765594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19830E+00 rms(broyden)= 0.19829E+00
rms(prec ) = 0.21966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
20.7872 2.3840 2.3840 1.8601 1.4579 1.4579 1.0161 1.0161 0.7704 0.7704
0.6057 0.6057 0.5852 0.5699 0.5699 0.3608 0.2737 0.2737 0.1209 0.3066
0.2562 0.2483 0.2317 0.1970 0.2052 0.1769 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88667638
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403941.66740711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86984848
PAW double counting = 61708.08748064 -60086.61776970
entropy T*S EENTRO = 0.00189994
eigenvalues EBANDS = -2435.80217767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17166340 eV
energy without entropy = -414.17356334 energy(sigma->0) = -414.17229671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.6006809E+00 (-0.3619369E-02)
number of electron 674.0000010 magnetization 3.8719942
augmentation part 200.2180211 magnetization 3.4088518
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.027853 electrons x Angstroem
Tr[quadrupol] -14349.799200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.235815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16743E+00 rms(broyden)= 0.16743E+00
rms(prec ) = 0.18710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
21.2887 2.4824 2.4824 1.6364 1.6364 1.6500 0.9717 0.9717 0.7794 0.7794
0.6138 0.6138 0.6198 0.5914 0.5914 0.3762 0.2737 0.2737 0.1209 0.3234
0.2847 0.2570 0.2347 0.2347 0.1970 0.2054 0.1769 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41648911
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403925.31105456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19652452
PAW double counting = 61728.56518550 -60107.30174347
entropy T*S EENTRO = 0.00244728
eigenvalues EBANDS = -2452.40997832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77234428 eV
energy without entropy = -414.77479157 energy(sigma->0) = -414.77316004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.2236192E+00 (-0.1397585E-02)
number of electron 674.0000010 magnetization 3.6190323
augmentation part 200.2169396 magnetization 3.1084511
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.006520 electrons x Angstroem
Tr[quadrupol] -14349.483916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.288662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16586E+00 rms(broyden)= 0.16585E+00
rms(prec ) = 0.18648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
21.7593 2.5399 2.5399 1.7192 1.7192 1.5139 0.9355 0.9355 0.7975 0.7975
0.6270 0.6270 0.6106 0.6106 0.5999 0.4743 0.3597 0.2737 0.2737 0.1209
0.3006 0.2623 0.2441 0.2338 0.2055 0.1970 0.1895 0.1768 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94098795
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403916.32529580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96666530
PAW double counting = 61744.02100001 -60122.84077588
entropy T*S EENTRO = 0.00322439
eigenvalues EBANDS = -2461.83155506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99596345 eV
energy without entropy = -414.99918784 energy(sigma->0) = -414.99703825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.4134922E-01 (-0.6140168E-03)
number of electron 674.0000010 magnetization 2.5889726
augmentation part 200.2217363 magnetization 2.1189402
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.032942 electrons x Angstroem
Tr[quadrupol] -14349.255622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 2.048063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14965E+00 rms(broyden)= 0.14965E+00
rms(prec ) = 0.17014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
22.6088 2.6021 2.6021 1.7610 1.7610 1.4057 0.9297 0.9297 0.7923 0.7923
0.8523 0.8523 0.5799 0.5799 0.5785 0.5785 0.3722 0.2737 0.2737 0.1209
0.3096 0.3073 0.2497 0.2497 0.2315 0.1970 0.2052 0.1678 0.1768 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70035882
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403908.01244441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90404046
PAW double counting = 61749.90554262 -60128.78420997
entropy T*S EENTRO = 0.00246576
eigenvalues EBANDS = -2471.82285161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03731268 eV
energy without entropy = -415.03977844 energy(sigma->0) = -415.03813460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.7334562E-01 (-0.9239555E-03)
number of electron 674.0000010 magnetization 1.4870779
augmentation part 200.2408102 magnetization 1.1958899
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.049367 electrons x Angstroem
Tr[quadrupol] -14348.693067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 3.363835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11114E+00 rms(broyden)= 0.11114E+00
rms(prec ) = 0.12070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
23.1692 2.6953 2.6953 1.7140 1.7140 1.4567 0.9659 0.9659 0.9674 0.9674
0.7727 0.7727 0.5846 0.5846 0.5512 0.5512 0.4889 0.3714 0.2737 0.2737
0.1209 0.3171 0.2815 0.2543 0.2408 0.2333 0.1970 0.2053 0.1769 0.1687
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01609126
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403889.81159189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76402419
PAW double counting = 61750.40962345 -60129.36260662
entropy T*S EENTRO = -0.00042307
eigenvalues EBANDS = -2491.19556128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11065830 eV
energy without entropy = -415.11023523 energy(sigma->0) = -415.11051728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.1388023E+00 (-0.8589274E-03)
number of electron 674.0000010 magnetization 1.2689025
augmentation part 200.2567573 magnetization 1.1864203
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.060555 electrons x Angstroem
Tr[quadrupol] -14348.171109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 4.126202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84002E-01 rms(broyden)= 0.84001E-01
rms(prec ) = 0.90011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
23.2569 2.7831 2.7831 1.6901 1.6901 1.4843 0.9816 0.9816 1.0085 1.0085
0.7671 0.7671 0.5944 0.5944 0.6185 0.5341 0.5341 0.4306 0.3555 0.2737
0.2737 0.1209 0.3076 0.2892 0.2513 0.2427 0.2320 0.1970 0.2053 0.1769
0.1672 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77842183
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403872.93216546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56904349
PAW double counting = 61748.77618928 -60127.72481215
entropy T*S EENTRO = -0.00155585
eigenvalues EBANDS = -2508.78436738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24946059 eV
energy without entropy = -415.24790475 energy(sigma->0) = -415.24894198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.9978438E-01 (-0.2257628E-03)
number of electron 674.0000010 magnetization 0.9512744
augmentation part 200.2539449 magnetization 0.9047700
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.068736 electrons x Angstroem
Tr[quadrupol] -14347.936496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 4.683596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76011E-01 rms(broyden)= 0.76010E-01
rms(prec ) = 0.82311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
23.5530 3.0080 3.0080 1.8215 1.8215 1.5530 1.2951 0.9966 0.9966 0.7842
0.7842 0.8316 0.7818 0.7818 0.5933 0.5933 0.5938 0.5938 0.3776 0.2737
0.2737 0.1209 0.3407 0.3084 0.2767 0.2520 0.2408 0.2327 0.1970 0.2053
0.1769 0.1689 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33578503
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403866.27869186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47343307
PAW double counting = 61750.16322194 -60129.02158177
entropy T*S EENTRO = -0.00129116
eigenvalues EBANDS = -2516.08990587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34924497 eV
energy without entropy = -415.34795381 energy(sigma->0) = -415.34881459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12376
total energy-change (2. order) :-0.7095065E-01 (-0.9601570E-03)
number of electron 674.0000010 magnetization 0.4519364
augmentation part 200.2466536 magnetization 0.4351181
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.081394 electrons x Angstroem
Tr[quadrupol] -14347.155387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 5.060450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61028E-01 rms(broyden)= 0.61025E-01
rms(prec ) = 0.65083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
24.0114 3.6935 2.4968 2.0231 2.0231 1.7144 1.3202 0.9912 0.9912 0.8847
0.8847 0.7845 0.7845 0.8110 0.5922 0.5922 0.5925 0.5925 0.4007 0.3627
0.2737 0.2737 0.1209 0.3209 0.3018 0.2734 0.2517 0.2408 0.2326 0.1970
0.2053 0.1769 0.1689 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71258311
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403845.96894208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42515210
PAW double counting = 61753.42487223 -60132.06555704
entropy T*S EENTRO = -0.00082212
eigenvalues EBANDS = -2537.01726748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42019563 eV
energy without entropy = -415.41937351 energy(sigma->0) = -415.41992159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) :-0.8579167E-01 (-0.4703471E-03)
number of electron 674.0000010 magnetization 0.1227019
augmentation part 200.2512862 magnetization 0.1826055
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.089114 electrons x Angstroem
Tr[quadrupol] -14346.692006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 5.008630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60366E-01 rms(broyden)= 0.60364E-01
rms(prec ) = 0.64897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
24.2684 3.9750 2.1408 2.1408 2.0758 2.0758 1.1889 0.9920 0.9920 0.9849
0.9849 0.7818 0.7818 0.8762 0.5938 0.5938 0.5912 0.5912 0.4759 0.3729
0.2737 0.2737 0.1209 0.3377 0.3081 0.2771 0.2519 0.2411 0.2327 0.2053
0.1970 0.1966 0.1769 0.1689 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66072475
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403832.65480882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32415218
PAW double counting = 61749.98292203 -60128.51806789
entropy T*S EENTRO = -0.00073389
eigenvalues EBANDS = -2550.36996131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50598730 eV
energy without entropy = -415.50525341 energy(sigma->0) = -415.50574267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.4808302E-01 (-0.3454924E-03)
number of electron 674.0000010 magnetization 0.0213467
augmentation part 200.2541923 magnetization 0.1240537
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.093764 electrons x Angstroem
Tr[quadrupol] -14346.426965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 4.990223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46267E-01 rms(broyden)= 0.46266E-01
rms(prec ) = 0.47787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
24.2128 4.3481 2.2401 2.2401 2.1566 2.1566 1.2638 1.2638 0.9923 0.9923
0.7806 0.7806 0.9245 0.8272 0.5948 0.5948 0.6211 0.6211 0.5808 0.4540
0.3740 0.2737 0.2737 0.1209 0.3282 0.3064 0.2754 0.2516 0.2409 0.2326
0.1970 0.2053 0.1769 0.1669 0.1689 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64229300
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403824.60970391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26417824
PAW double counting = 61745.33009690 -60123.77356855
entropy T*S EENTRO = 0.00002704
eigenvalues EBANDS = -2558.47717870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55407032 eV
energy without entropy = -415.55409736 energy(sigma->0) = -415.55407933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.7441906E-01 (-0.5562928E-03)
number of electron 674.0000010 magnetization 0.1186053
augmentation part 200.2488702 magnetization 0.2068904
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.085721 electrons x Angstroem
Tr[quadrupol] -14346.123258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 4.050655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39196E-01 rms(broyden)= 0.39195E-01
rms(prec ) = 0.40679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
24.0772 5.6490 2.4416 2.2292 2.2292 1.8204 1.8204 0.9937 0.9937 1.1326
1.1326 0.7816 0.7816 0.7629 0.7629 0.5917 0.5917 0.5992 0.5858 0.5858
0.3832 0.1209 0.2737 0.2737 0.3521 0.3161 0.3038 0.2747 0.2517 0.2409
0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70276674
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403817.41927486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19672743
PAW double counting = 61743.25560397 -60121.58471772
entropy T*S EENTRO = 0.00005909
eigenvalues EBANDS = -2564.84943967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62848938 eV
energy without entropy = -415.62854846 energy(sigma->0) = -415.62850907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.7998669E-01 (-0.6637611E-03)
number of electron 674.0000010 magnetization 0.1121665
augmentation part 200.2408286 magnetization 0.1536148
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.066922 electrons x Angstroem
Tr[quadrupol] -14345.862365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 2.762960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43486E-01 rms(broyden)= 0.43486E-01
rms(prec ) = 0.51675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
24.1388 6.8176 2.5471 2.4927 2.4927 1.8113 1.8113 1.1298 1.1298 0.9951
0.9951 0.7820 0.7820 0.8138 0.8138 0.5922 0.5922 0.6257 0.6028 0.6028
0.4122 0.3664 0.2737 0.2737 0.1209 0.3308 0.3092 0.2895 0.2737 0.2516
0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41515610
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403812.42604558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12895471
PAW double counting = 61747.38601471 -60125.70392826
entropy T*S EENTRO = -0.00010764
eigenvalues EBANDS = -2568.57830576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70847607 eV
energy without entropy = -415.70836843 energy(sigma->0) = -415.70844019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.8102378E-01 (-0.4609720E-03)
number of electron 674.0000010 magnetization 0.0475609
augmentation part 200.2397948 magnetization 0.0717581
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.050832 electrons x Angstroem
Tr[quadrupol] -14345.753997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.947020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34616E-01 rms(broyden)= 0.34615E-01
rms(prec ) = 0.43526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
24.1765 7.7054 2.7175 2.6195 2.6195 1.8748 1.8748 1.2015 1.2015 0.9924
0.9924 0.7815 0.7815 0.8218 0.8218 0.7126 0.5937 0.5937 0.5843 0.5843
0.5580 0.3886 0.2737 0.2737 0.1209 0.3621 0.3271 0.3067 0.2770 0.2632
0.2517 0.2409 0.2326 0.1970 0.2053 0.1769 0.1689 0.1669 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59927190
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403810.00986442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03657702
PAW double counting = 61750.62389977 -60129.01463812
entropy T*S EENTRO = -0.00012850
eigenvalues EBANDS = -2570.09440314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78949985 eV
energy without entropy = -415.78937135 energy(sigma->0) = -415.78945701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.6667936E-01 (-0.3503686E-03)
number of electron 674.0000010 magnetization 0.0625343
augmentation part 200.2426469 magnetization 0.0897150
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.038964 electrons x Angstroem
Tr[quadrupol] -14345.796187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.492446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20336E-01 rms(broyden)= 0.20334E-01
rms(prec ) = 0.21764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.9849 8.3781 2.8576 2.4618 2.4618 1.9565 1.9565 1.3261 1.3261 0.9921
0.9921 0.7812 0.7812 0.8733 0.8733 0.6939 0.5928 0.5928 0.6187 0.6187
0.5937 0.4220 0.3626 0.3626 0.2737 0.2737 0.1209 0.3171 0.3048 0.2747
0.2532 0.2508 0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14472895
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403810.69612337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95158516
PAW double counting = 61749.44235116 -60127.91076780
entropy T*S EENTRO = -0.00019342
eigenvalues EBANDS = -2568.85754554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85617921 eV
energy without entropy = -415.85598579 energy(sigma->0) = -415.85611473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.5064014E-01 (-0.1868696E-03)
number of electron 674.0000010 magnetization 0.0247851
augmentation part 200.2419119 magnetization 0.0404304
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027296 electrons x Angstroem
Tr[quadrupol] -14345.790727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.964057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13825E-01 rms(broyden)= 0.13824E-01
rms(prec ) = 0.14741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
23.9029 9.1406 2.5959 2.5959 2.0558 2.0558 1.8538 1.8538 1.5443 0.9928
0.9928 0.9534 0.9534 0.7811 0.7811 0.6892 0.6892 0.5926 0.5926 0.6271
0.5748 0.5748 0.4014 0.1209 0.3772 0.2737 0.2737 0.3336 0.3107 0.3023
0.2753 0.1970 0.2053 0.2326 0.2408 0.2515 0.2480 0.1769 0.1689 0.1669
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61636267
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403810.74810662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90230142
PAW double counting = 61745.83432039 -60124.30401491
entropy T*S EENTRO = -0.00029473
eigenvalues EBANDS = -2568.27717321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90681935 eV
energy without entropy = -415.90652462 energy(sigma->0) = -415.90672111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.4939811E-01 (-0.1513984E-03)
number of electron 674.0000010 magnetization -0.1076880
augmentation part 200.2406177 magnetization -0.0912151
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.017376 electrons x Angstroem
Tr[quadrupol] -14345.744851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.613705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15399E-01 rms(broyden)= 0.15398E-01
rms(prec ) = 0.21152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
24.1465 10.3763 3.2304 3.2304 2.0852 2.0852 1.7554 1.7554 1.2447 0.9927
0.9927 1.0305 1.0305 0.7811 0.7811 0.7879 0.7879 0.5926 0.5926 0.6269
0.6154 0.6154 0.4695 0.1209 0.3852 0.2737 0.2737 0.3632 0.3269 0.3062
0.2906 0.2744 0.1970 0.2053 0.2517 0.2326 0.2409 0.2441 0.1769 0.1689
0.1669 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26602309
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403809.81446452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85907154
PAW double counting = 61741.98377966 -60120.42747079
entropy T*S EENTRO = -0.00041575
eigenvalues EBANDS = -2568.89252633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95621746 eV
energy without entropy = -415.95580171 energy(sigma->0) = -415.95607888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.4461437E-01 (-0.1132718E-03)
number of electron 674.0000010 magnetization -0.1299809
augmentation part 200.2417966 magnetization -0.0942350
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.008875 electrons x Angstroem
Tr[quadrupol] -14345.756574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.286966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95169E-02 rms(broyden)= 0.95166E-02
rms(prec ) = 0.11106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
24.2415 11.2719 3.3210 3.3210 2.1631 2.1631 1.6878 1.6878 1.2255 1.2255
0.9932 0.9932 0.9517 0.9517 0.7813 0.7813 0.8065 0.5928 0.5928 0.6364
0.6364 0.6413 0.5765 0.1209 0.4028 0.2737 0.2737 0.3680 0.3579 0.3186
0.3081 0.2822 0.2745 0.1970 0.2053 0.2516 0.2326 0.2408 0.2441 0.1769
0.1689 0.1669 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93929082
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403809.85332382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80881104
PAW double counting = 61738.91182630 -60117.35282563
entropy T*S EENTRO = -0.00038466
eigenvalues EBANDS = -2568.52401152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00083183 eV
energy without entropy = -416.00044717 energy(sigma->0) = -416.00070361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.1515401E-01 (-0.2622486E-04)
number of electron 674.0000010 magnetization -0.0696818
augmentation part 200.2415450 magnetization -0.0330947
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005249 electrons x Angstroem
Tr[quadrupol] -14345.777905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.169744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83793E-02 rms(broyden)= 0.83790E-02
rms(prec ) = 0.87579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
24.1355 11.6705 3.2724 3.2724 2.2567 2.2567 1.7091 1.7091 1.2264 1.2264
0.9932 0.9932 1.1466 0.7813 0.7813 0.9107 0.9107 0.5928 0.5928 0.6426
0.6426 0.6189 0.6189 0.1209 0.2737 0.2737 0.3948 0.3735 0.3735 0.3313
0.3175 0.3032 0.2788 0.2727 0.1970 0.2053 0.2517 0.2326 0.2409 0.2433
0.1769 0.1689 0.1669 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82207074
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403810.50183605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79570577
PAW double counting = 61738.32315311 -60116.75258024
entropy T*S EENTRO = -0.00031066
eigenvalues EBANDS = -2567.77197417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01598584 eV
energy without entropy = -416.01567518 energy(sigma->0) = -416.01588229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9308
total energy-change (2. order) :-0.6337937E-02 (-0.9681424E-05)
number of electron 674.0000010 magnetization -0.0121035
augmentation part 200.2401365 magnetization 0.0099749
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.002235 electrons x Angstroem
Tr[quadrupol] -14345.789273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.065616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54702E-02 rms(broyden)= 0.54700E-02
rms(prec ) = 0.56852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
24.1158 11.8380 2.7102 2.7102 1.9248 1.9248 1.6281 1.6281 0.9864 0.9864
1.0182 1.0182 0.8552 0.8552 0.6512 0.6512 0.5952 0.5952 0.5771 0.5771
0.4189 0.3808 0.3676 0.1434 0.3265 0.3057 0.3041 0.1768 0.1663 0.1680
0.1690 0.1931 0.2061 0.2757 0.2705 0.2544 0.2448 0.2448 0.2377 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71794256
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403811.24312616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79819230
PAW double counting = 61739.01195092 -60117.42239392
entropy T*S EENTRO = -0.00030951
eigenvalues EBANDS = -2566.95436562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02232378 eV
energy without entropy = -416.02201427 energy(sigma->0) = -416.02222061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8895
total energy-change (2. order) :-0.3594256E-02 (-0.7349870E-05)
number of electron 674.0000010 magnetization -0.0197786
augmentation part 200.2399909 magnetization -0.0109760
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.000251 electrons x Angstroem
Tr[quadrupol] -14345.794489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38763E-02 rms(broyden)= 0.38760E-02
rms(prec ) = 0.45841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
24.1393 11.9768 2.7568 2.7568 1.9422 1.9422 1.7472 1.7472 0.9916 0.9916
1.0347 1.0347 0.9484 0.9484 0.6615 0.6615 0.6021 0.6021 0.5649 0.5649
0.4099 0.4099 0.3949 0.3568 0.1506 0.3239 0.1656 0.1767 0.1681 0.1689
0.1917 0.3089 0.2971 0.2067 0.2758 0.2428 0.2428 0.2680 0.2387 0.2428
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64572036
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403811.68468715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79886347
PAW double counting = 61739.84871434 -60118.26006111
entropy T*S EENTRO = -0.00034044
eigenvalues EBANDS = -2566.44391315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02591803 eV
energy without entropy = -416.02557759 energy(sigma->0) = -416.02580455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8215
total energy-change (2. order) :-0.1787140E-02 (-0.4610297E-05)
number of electron 674.0000010 magnetization -0.0266155
augmentation part 200.2406135 magnetization -0.0174303
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.002213 electrons x Angstroem
Tr[quadrupol] -14345.805344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.051740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27087E-02 rms(broyden)= 0.27084E-02
rms(prec ) = 0.28751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
24.1579 12.0496 2.8438 2.8438 1.9400 1.9400 1.8895 1.8895 0.9990 0.9990
1.1158 1.1158 0.9937 0.9937 0.7286 0.6653 0.6653 0.5726 0.5726 0.5342
0.5342 0.4188 0.3899 0.3648 0.1451 0.3293 0.1767 0.1661 0.1680 0.1689
0.1931 0.2063 0.3123 0.3077 0.2821 0.2749 0.2581 0.2581 0.2372 0.2481
0.2481 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60058743
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403812.09815720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79749322
PAW double counting = 61740.18420553 -60118.59961059
entropy T*S EENTRO = -0.00033643
eigenvalues EBANDS = -2565.98167278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02770517 eV
energy without entropy = -416.02736874 energy(sigma->0) = -416.02759303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7221
total energy-change (2. order) :-0.6263525E-03 (-0.1718562E-05)
number of electron 674.0000010 magnetization -0.0222136
augmentation part 200.2411356 magnetization -0.0122047
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003241 electrons x Angstroem
Tr[quadrupol] -14345.812152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.056454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24476E-02 rms(broyden)= 0.24474E-02
rms(prec ) = 0.26463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
24.1503 12.0829 2.9323 2.9323 1.9102 1.9102 1.9861 1.9861 1.2184 1.2184
1.0008 1.0008 0.9875 0.9875 0.7594 0.6696 0.6696 0.5736 0.5736 0.5280
0.5280 0.4413 0.4278 0.3719 0.3719 0.1519 0.3248 0.1655 0.1767 0.1681
0.1689 0.1918 0.3042 0.3083 0.2064 0.2769 0.2733 0.2425 0.2425 0.2583
0.2527 0.2382 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59587272
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403812.36033807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79691509
PAW double counting = 61740.17240283 -60118.59118830
entropy T*S EENTRO = -0.00034565
eigenvalues EBANDS = -2565.71143580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02833153 eV
energy without entropy = -416.02798587 energy(sigma->0) = -416.02821631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) :-0.3527778E-03 (-0.9358964E-06)
number of electron 674.0000010 magnetization -0.0078956
augmentation part 200.2411485 magnetization 0.0006937
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.005702 electrons x Angstroem
Tr[quadrupol] -14345.804382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.337490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18382E-02 rms(broyden)= 0.18379E-02
rms(prec ) = 0.21214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
24.1082 12.1954 3.3571 2.7786 2.3377 1.8810 1.8810 1.9640 1.3316 1.3316
1.0003 1.0003 0.9952 0.9952 0.8700 0.6737 0.6737 0.6144 0.6055 0.6055
0.5266 0.5266 0.4264 0.3894 0.3712 0.3490 0.3248 0.1571 0.1641 0.1681
0.1688 0.1767 0.1903 0.3078 0.2980 0.2066 0.2761 0.2703 0.2567 0.2442
0.2442 0.2370 0.2505 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31483579
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403812.63046231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79750131
PAW double counting = 61740.12563327 -60118.54568430
entropy T*S EENTRO = -0.00035547
eigenvalues EBANDS = -2565.15993825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02868430 eV
energy without entropy = -416.02832884 energy(sigma->0) = -416.02856581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6851
total energy-change (2. order) :-0.4177533E-03 (-0.9559707E-06)
number of electron 674.0000010 magnetization 0.0027972
augmentation part 200.2407862 magnetization 0.0076199
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.007711 electrons x Angstroem
Tr[quadrupol] -14345.801281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.594431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E-02 rms(broyden)= 0.13786E-02
rms(prec ) = 0.17828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
20.1293 12.1030 3.4348 2.3291 2.3291 1.9771 1.4957 1.2036 1.2036 0.8706
0.8706 0.8839 0.8839 0.8157 0.8157 0.5897 0.5897 0.5961 0.0889 0.5119
0.4609 0.4378 0.3973 0.3708 0.1762 0.1668 0.1689 0.1679 0.2045 0.3410
0.3253 0.3120 0.2971 0.2292 0.2768 0.2702 0.2554 0.2407 0.2433 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05789402
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403812.95269764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79875822
PAW double counting = 61740.23403013 -60118.65421779
entropy T*S EENTRO = -0.00036495
eigenvalues EBANDS = -2564.58228969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02910206 eV
energy without entropy = -416.02873710 energy(sigma->0) = -416.02898041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6550
total energy-change (2. order) :-0.1941338E-03 (-0.6242484E-06)
number of electron 674.0000010 magnetization -0.0037250
augmentation part 200.2404790 magnetization -0.0017190
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.008503 electrons x Angstroem
Tr[quadrupol] -14345.801360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.731601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63166E-03 rms(broyden)= 0.63085E-03
rms(prec ) = 0.69390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
19.8613 12.1035 3.6824 2.2848 2.2848 1.9938 1.6594 1.5022 0.8884 0.8884
1.1026 1.1026 0.8029 0.8029 0.7818 0.6213 0.6213 0.5715 0.5715 0.0860
0.4914 0.4205 0.4205 0.3761 0.3761 0.1762 0.1668 0.1688 0.1680 0.2047
0.3270 0.3175 0.3071 0.2933 0.2292 0.2760 0.2691 0.2556 0.2408 0.2434
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92072419
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.20901738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79991331
PAW double counting = 61740.38946319 -60118.80988089
entropy T*S EENTRO = -0.00036590
eigenvalues EBANDS = -2564.18991834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02929619 eV
energy without entropy = -416.02893029 energy(sigma->0) = -416.02917422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4860
total energy-change (2. order) :-0.3119587E-03 (-0.2588024E-06)
number of electron 674.0000010 magnetization -0.0085168
augmentation part 200.2405273 magnetization -0.0053119
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.008673 electrons x Angstroem
Tr[quadrupol] -14345.799280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.772130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65312E-03 rms(broyden)= 0.65236E-03
rms(prec ) = 0.72834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
19.6719 12.0967 3.9009 2.2880 2.2880 1.9596 1.9596 1.4963 0.8795 0.8795
1.0957 1.0957 0.8613 0.8613 0.7047 0.7047 0.6348 0.6348 0.5689 0.5689
0.0810 0.4468 0.4468 0.3984 0.3750 0.3643 0.1762 0.1668 0.1680 0.1688
0.2047 0.3273 0.3114 0.3054 0.2292 0.2913 0.2757 0.2692 0.2548 0.2407
0.2434 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88019505
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.26511502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79956581
PAW double counting = 61740.29779392 -60118.71875916
entropy T*S EENTRO = -0.00036276
eigenvalues EBANDS = -2564.09271164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02960815 eV
energy without entropy = -416.02924539 energy(sigma->0) = -416.02948723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4538
total energy-change (2. order) :-0.3070058E-03 (-0.1238075E-06)
number of electron 674.0000010 magnetization -0.0075822
augmentation part 200.2406008 magnetization -0.0036882
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.008789 electrons x Angstroem
Tr[quadrupol] -14345.795482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.808662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74836E-03 rms(broyden)= 0.74771E-03
rms(prec ) = 0.80453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
19.7408 12.0946 4.3313 2.4760 2.2231 2.2231 1.9743 1.4957 1.1288 1.1288
0.8937 0.8937 0.9229 0.9229 0.7720 0.7720 0.6343 0.6343 0.5847 0.5847
0.0790 0.4945 0.4276 0.4276 0.3864 0.3784 0.3477 0.1762 0.1668 0.1680
0.1688 0.2048 0.3274 0.3109 0.3057 0.2292 0.2922 0.2758 0.2691 0.2548
0.2407 0.2434 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84366316
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.29334838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79916766
PAW double counting = 61740.20727188 -60118.62875280
entropy T*S EENTRO = -0.00036240
eigenvalues EBANDS = -2564.02733992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02991515 eV
energy without entropy = -416.02955275 energy(sigma->0) = -416.02979435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4318
total energy-change (2. order) :-0.3736956E-03 (-0.1225731E-06)
number of electron 674.0000010 magnetization -0.0043494
augmentation part 200.2406258 magnetization -0.0012366
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.008718 electrons x Angstroem
Tr[quadrupol] -14345.794534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.750070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68381E-03 rms(broyden)= 0.68309E-03
rms(prec ) = 0.77710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
19.8155 12.0929 4.8858 2.6791 2.3634 2.3634 1.8257 1.5249 1.1908 1.1908
0.8942 0.8942 1.1152 0.7841 0.7841 0.8046 0.6491 0.6221 0.6221 0.5827
0.5827 0.0790 0.4442 0.4442 0.4131 0.3821 0.3696 0.1763 0.1668 0.1680
0.1688 0.2048 0.3342 0.3252 0.3108 0.2991 0.2291 0.2853 0.2756 0.2688
0.2549 0.2408 0.2434 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90225515
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.37610961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79906563
PAW double counting = 61740.13405213 -60118.55592203
entropy T*S EENTRO = -0.00036203
eigenvalues EBANDS = -2564.00305374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03028885 eV
energy without entropy = -416.02992682 energy(sigma->0) = -416.03016817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.2034829E-03 (-0.6454066E-07)
number of electron 674.0000010 magnetization -0.0036054
augmentation part 200.2405956 magnetization -0.0015383
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.008686 electrons x Angstroem
Tr[quadrupol] -14345.795559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.669589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46149E-03 rms(broyden)= 0.46043E-03
rms(prec ) = 0.51678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
11.0947 9.9948 4.1401 2.3643 2.3643 1.6849 1.6849 1.1874 1.1874 1.1265
1.1265 0.7222 0.7222 0.8085 0.8085 0.6584 0.6584 0.6331 0.0607 0.5378
0.5378 0.4791 0.3995 0.3995 0.3731 0.1760 0.1669 0.1679 0.1690 0.2227
0.3299 0.3197 0.2971 0.2958 0.2857 0.2694 0.2694 0.2417 0.2434 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98273590
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.43717390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79916918
PAW double counting = 61740.11530535 -60118.53712479
entropy T*S EENTRO = -0.00036220
eigenvalues EBANDS = -2564.02282753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03049233 eV
energy without entropy = -416.03013013 energy(sigma->0) = -416.03037160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2843
total energy-change (2. order) :-0.1148389E-03 (-0.2439381E-07)
number of electron 674.0000010 magnetization -0.0021073
augmentation part 200.2405602 magnetization -0.0004170
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.008696 electrons x Angstroem
Tr[quadrupol] -14345.795856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.618515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34573E-03 rms(broyden)= 0.34432E-03
rms(prec ) = 0.35783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
11.1180 10.0085 4.8503 3.1021 2.1535 1.7885 1.7293 1.2119 1.2119 1.1218
1.1218 0.9025 0.9025 0.7552 0.7552 0.6864 0.6864 0.0476 0.5660 0.5579
0.5250 0.5250 0.4108 0.3986 0.3746 0.1758 0.1668 0.1679 0.1690 0.3375
0.2224 0.3248 0.3031 0.2942 0.2942 0.2793 0.2692 0.2692 0.2417 0.2433
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03381026
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.44829380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79916373
PAW double counting = 61740.12764718 -60118.54912774
entropy T*S EENTRO = -0.00036543
eigenvalues EBANDS = -2564.06322701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03060717 eV
energy without entropy = -416.03024174 energy(sigma->0) = -416.03048536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4109
total energy-change (2. order) :-0.2668996E-03 (-0.1077441E-06)
number of electron 674.0000010 magnetization -0.0010720
augmentation part 200.2404837 magnetization 0.0000454
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.008780 electrons x Angstroem
Tr[quadrupol] -14345.794718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.572074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29020E-03 rms(broyden)= 0.28852E-03
rms(prec ) = 0.34421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
11.1239 10.0083 5.6342 3.2883 2.0734 1.9223 1.6778 1.1466 1.1466 1.1778
1.1778 0.9745 0.9745 0.7706 0.7706 0.0457 0.6798 0.6798 0.5944 0.5944
0.5099 0.5099 0.4843 0.4203 0.3813 0.3670 0.1756 0.1669 0.1679 0.1690
0.3302 0.2225 0.3209 0.2976 0.2976 0.2912 0.2693 0.2693 0.2388 0.2512
0.2435 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08025082
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.49129639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79913703
PAW double counting = 61740.14050613 -60118.56199018
entropy T*S EENTRO = -0.00036505
eigenvalues EBANDS = -2564.06690208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03087407 eV
energy without entropy = -416.03050902 energy(sigma->0) = -416.03075239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3515
total energy-change (2. order) :-0.1186998E-03 (-0.5878292E-07)
number of electron 674.0000010 magnetization -0.0017846
augmentation part 200.2404664 magnetization -0.0010710
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.008165 electrons x Angstroem
Tr[quadrupol] -14345.809359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.215304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45660E-03 rms(broyden)= 0.45551E-03
rms(prec ) = 0.63487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
11.1315 9.8980 6.3458 3.3852 2.0234 2.0234 1.6717 1.2301 1.2301 1.3756
1.1563 0.9090 0.9090 0.7657 0.7657 0.8544 0.6587 0.6587 0.6378 0.0302
0.5105 0.5105 0.4960 0.4632 0.3958 0.3821 0.1756 0.1669 0.1679 0.1690
0.3530 0.3284 0.2217 0.3186 0.2969 0.2967 0.2850 0.2693 0.2685 0.2329
0.2507 0.2409 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43702079
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.50909793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79913842
PAW double counting = 61740.15163130 -60118.57305756
entropy T*S EENTRO = -0.00036308
eigenvalues EBANDS = -2564.40605036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03099277 eV
energy without entropy = -416.03062969 energy(sigma->0) = -416.03087174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.9695228E-04 (-0.5492508E-07)
number of electron 674.0000010 magnetization -0.0025356
augmentation part 200.2404523 magnetization -0.0017711
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.008263 electrons x Angstroem
Tr[quadrupol] -14345.814189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.094616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17352E-03 rms(broyden)= 0.17069E-03
rms(prec ) = 0.18863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
11.4059 8.9273 7.8135 3.5078 2.1794 1.9434 1.9434 1.5422 1.1673 1.1673
1.0764 0.9879 0.9879 0.9793 0.7728 0.7728 0.6496 0.6496 0.6434 0.6434
0.0326 0.5133 0.5133 0.5043 0.4009 0.4009 0.3732 0.1756 0.1669 0.1678
0.1690 0.3300 0.3210 0.2180 0.2260 0.3027 0.2978 0.2921 0.2921 0.2693
0.2687 0.2493 0.2415 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55770907
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.49807272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79902157
PAW double counting = 61740.14070511 -60118.56194314
entropy T*S EENTRO = -0.00036432
eigenvalues EBANDS = -2564.53793096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03108972 eV
energy without entropy = -416.03072541 energy(sigma->0) = -416.03096828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) :-0.7246024E-04 (-0.6928298E-07)
number of electron 674.0000010 magnetization -0.0007046
augmentation part 200.2404593 magnetization 0.0001117
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.008575 electrons x Angstroem
Tr[quadrupol] -14345.814265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.072598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38610E-03 rms(broyden)= 0.38482E-03
rms(prec ) = 0.56057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
11.5211 6.7137 3.4342 2.9175 2.2556 1.7899 1.7899 1.3341 1.3341 1.0305
1.0305 0.9322 0.9322 0.7537 0.6219 0.6219 0.6995 0.0351 0.5666 0.5666
0.5012 0.5012 0.4595 0.3982 0.3691 0.1947 0.1666 0.1685 0.1677 0.3301
0.3260 0.2343 0.2426 0.2436 0.2528 0.3031 0.2922 0.2818 0.2696 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57972683
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.48046730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79889151
PAW double counting = 61740.12750177 -60118.54862853
entropy T*S EENTRO = -0.00036562
eigenvalues EBANDS = -2564.57760648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03116218 eV
energy without entropy = -416.03079657 energy(sigma->0) = -416.03104031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1402236E-04 (-0.1163694E-07)
number of electron 674.0000010 magnetization -0.0004687
augmentation part 200.2404416 magnetization -0.0001494
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.008667 electrons x Angstroem
Tr[quadrupol] -14345.815705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.047522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25693E-03 rms(broyden)= 0.25504E-03
rms(prec ) = 0.38213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
11.6068 6.9600 3.4412 2.9952 2.2514 1.8716 1.8716 1.4390 1.4390 1.0288
1.0288 0.9337 0.9337 0.8274 0.0324 0.7072 0.5812 0.5812 0.6230 0.5649
0.5649 0.5029 0.5029 0.4074 0.3910 0.1903 0.1668 0.1685 0.1676 0.3562
0.3295 0.3238 0.3028 0.2310 0.2497 0.2419 0.2429 0.2888 0.2796 0.2744
0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60480271
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.49738308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79898546
PAW double counting = 61740.14283620 -60118.56398564
entropy T*S EENTRO = -0.00036565
eigenvalues EBANDS = -2564.58585185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03117621 eV
energy without entropy = -416.03081055 energy(sigma->0) = -416.03105432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2567
total energy-change (2. order) :-0.1581488E-04 (-0.1565907E-07)
number of electron 674.0000010 magnetization 0.0004109
augmentation part 200.2404438 magnetization 0.0006320
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.008704 electrons x Angstroem
Tr[quadrupol] -14345.814129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.073697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15977E-03 rms(broyden)= 0.15671E-03
rms(prec ) = 0.22886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
11.6768 7.4158 3.3540 3.3540 2.2771 2.2771 1.5330 1.5330 1.5455 1.0020
1.0020 0.9125 0.9125 0.9549 0.6433 0.6433 0.7233 0.6888 0.0289 0.5710
0.5710 0.4960 0.4960 0.4287 0.3985 0.3724 0.1840 0.1685 0.1668 0.1676
0.2175 0.3321 0.3295 0.3110 0.3027 0.2406 0.2429 0.2485 0.2681 0.2708
0.2799 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57862835
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.49532212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79897327
PAW double counting = 61740.14964423 -60118.57083473
entropy T*S EENTRO = -0.00036464
eigenvalues EBANDS = -2564.56170202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03119202 eV
energy without entropy = -416.03082738 energy(sigma->0) = -416.03107047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.1851684E-04 (-0.2755512E-07)
number of electron 674.0000010 magnetization -0.0003429
augmentation part 200.2404393 magnetization -0.0003736
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.008751 electrons x Angstroem
Tr[quadrupol] -14345.812478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.100199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62247E-04 rms(broyden)= 0.53892E-04
rms(prec ) = 0.59917E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
11.7841 7.5722 3.6864 3.2106 2.4071 2.3244 1.6615 1.6615 1.4256 1.1801
1.1801 0.9591 0.8288 0.8288 0.8034 0.6854 0.6854 0.7258 0.0225 0.5685
0.5685 0.5238 0.4756 0.4756 0.4037 0.3805 0.1819 0.1684 0.1667 0.1676
0.2049 0.3490 0.3285 0.3306 0.2398 0.2429 0.2486 0.3012 0.3012 0.2897
0.2661 0.2709 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55212609
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.49423559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79897402
PAW double counting = 61740.16711443 -60118.58841299
entropy T*S EENTRO = -0.00036445
eigenvalues EBANDS = -2564.53619770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03121054 eV
energy without entropy = -416.03084609 energy(sigma->0) = -416.03108906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3014
total energy-change (2. order) :-0.1637229E-04 (-0.3605134E-07)
number of electron 674.0000010 magnetization -0.0004522
augmentation part 200.2404477 magnetization -0.0003102
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.008772 electrons x Angstroem
Tr[quadrupol] -14345.810625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.126617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60765E-04 rms(broyden)= 0.52192E-04
rms(prec ) = 0.62185E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
11.8187 7.7770 3.7881 3.1737 2.7526 2.2776 1.6800 1.6800 1.3205 1.2561
1.2561 0.9563 0.8637 0.8637 0.8614 0.6621 0.6621 0.7256 0.0277 0.6156
0.5530 0.5530 0.4778 0.4778 0.4428 0.3993 0.3765 0.2006 0.1773 0.1667
0.1684 0.1676 0.3398 0.3277 0.3306 0.2391 0.2425 0.2479 0.2585 0.3017
0.2878 0.2878 0.2766 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52570770
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.47723935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79887371
PAW double counting = 61740.16457982 -60118.58592172
entropy T*S EENTRO = -0.00036458
eigenvalues EBANDS = -2564.52664814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03122691 eV
energy without entropy = -416.03086233 energy(sigma->0) = -416.03110538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2559
total energy-change (2. order) :-0.5043941E-05 (-0.1628493E-07)
number of electron 674.0000010 magnetization -0.0004522
augmentation part 200.2404477 magnetization -0.0003102
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.008781 electrons x Angstroem
Tr[quadrupol] -14345.809045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.152946 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49937890
Ewald energy TEWEN = 353930.11915234
-Hartree energ DENC = -403813.46977032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79883768
PAW double counting = 61740.16684950 -60118.58819100
entropy T*S EENTRO = -0.00036468
eigenvalues EBANDS = -2564.50775769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03123195 eV
energy without entropy = -416.03086727 energy(sigma->0) = -416.03111039
--------------------------------------------------------------------------------------------------------
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 -73.9151 2 -73.9044 3 -73.9114 4 -73.9230 5 -73.9131
6 -73.9173 7 -73.9143 8 -73.9148 9 -73.9288 10 -73.9057
11 -73.9157 12 -73.9047 13 -73.9227 14 -73.9179 15 -73.9200
16 -73.9083 17 -74.4295 18 -74.4421 19 -74.4190 20 -74.4288
21 -74.4271 22 -74.4362 23 -74.4236 24 -74.4436 25 -74.4278
26 -74.4263 27 -74.4352 28 -74.4288 29 -74.4415 30 -74.4374
31 -74.4388 32 -74.4345 33 -74.4428 34 -74.4268 35 -74.4537
36 -74.4326 37 -74.4296 38 -74.4195 39 -74.4314 40 -74.4348
41 -74.4258 42 -74.4265 43 -74.4340 44 -74.4242 45 -74.4178
46 -74.4312 47 -74.4618 48 -74.4222 49 -73.9184 50 -73.9119
51 -73.9539 52 -73.9273 53 -74.0113 54 -73.8836 55 -73.9320
56 -73.9216 57 -73.9239 58 -73.9165 59 -73.9153 60 -73.9218
61 -73.9228 62 -73.9580 63 -73.8894 64 -73.9186 65 -39.5548
66 -39.6245 67 -39.6645 68 -40.2541 69 -75.4430 70 -76.3959
71 -77.2381 72 -75.9907 73 -94.9875
E-fermi : -0.2657 XC(G=0): -5.1334 alpha+bet : -5.3840
Fermi energy: -0.2656972286
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6387 1.00000
2 -21.1961 1.00000
3 -20.8911 1.00000
4 -19.3806 1.00000
5 -12.1016 1.00000
6 -9.8619 1.00000
7 -9.5157 1.00000
8 -8.9360 1.00000
9 -8.5029 1.00000
10 -8.0249 1.00000
11 -8.0227 1.00000
12 -8.0207 1.00000
13 -8.0201 1.00000
14 -8.0178 1.00000
15 -8.0119 1.00000
16 -7.4561 1.00000
17 -7.3480 1.00000
18 -7.2985 1.00000
19 -7.0925 1.00000
20 -7.0907 1.00000
21 -7.0869 1.00000
22 -6.9609 1.00000
23 -6.9490 1.00000
24 -6.9480 1.00000
25 -6.9436 1.00000
26 -6.9399 1.00000
27 -6.9329 1.00000
28 -6.9296 1.00000
29 -6.9285 1.00000
30 -6.9263 1.00000
31 -6.9058 1.00000
32 -6.4872 1.00000
33 -6.4861 1.00000
34 -6.4847 1.00000
35 -6.2245 1.00000
36 -6.1906 1.00000
37 -6.1871 1.00000
38 -6.1863 1.00000
39 -6.1825 1.00000
40 -6.1819 1.00000
41 -6.1790 1.00000
42 -6.1769 1.00000
43 -6.1759 1.00000
44 -6.1737 1.00000
45 -6.1734 1.00000
46 -6.1695 1.00000
47 -6.1672 1.00000
48 -6.1629 1.00000
49 -6.1611 1.00000
50 -6.0908 1.00000
51 -6.0836 1.00000
52 -6.0798 1.00000
53 -6.0230 1.00000
54 -6.0203 1.00000
55 -6.0169 1.00000
56 -6.0139 1.00000
57 -6.0112 1.00000
58 -6.0072 1.00000
59 -5.8879 1.00000
60 -5.8796 1.00000
61 -5.8276 1.00000
62 -5.8235 1.00000
63 -5.8217 1.00000
64 -5.8112 1.00000
65 -5.7672 1.00000
66 -5.7032 1.00000
67 -5.6984 1.00000
68 -5.6954 1.00000
69 -5.6940 1.00000
70 -5.6885 1.00000
71 -5.6881 1.00000
72 -5.4725 1.00000
73 -5.3533 1.00000
74 -5.3490 1.00000
75 -5.3459 1.00000
76 -5.3432 1.00000
77 -5.3422 1.00000
78 -5.3273 1.00000
79 -5.2589 1.00000
80 -5.2520 1.00000
81 -5.2201 1.00000
82 -5.1975 1.00000
83 -5.1929 1.00000
84 -5.1851 1.00000
85 -5.1826 1.00000
86 -5.1819 1.00000
87 -5.1675 1.00000
88 -5.1490 1.00000
89 -5.1449 1.00000
90 -5.1424 1.00000
91 -5.1406 1.00000
92 -5.1396 1.00000
93 -5.1206 1.00000
94 -4.7532 1.00000
95 -4.7465 1.00000
96 -4.7433 1.00000
97 -4.7322 1.00000
98 -4.7302 1.00000
99 -4.7258 1.00000
100 -4.6868 1.00000
101 -4.6858 1.00000
102 -4.6804 1.00000
103 -4.6784 1.00000
104 -4.6763 1.00000
105 -4.6718 1.00000
106 -4.6713 1.00000
107 -4.6702 1.00000
108 -4.6685 1.00000
109 -4.6669 1.00000
110 -4.6625 1.00000
111 -4.6381 1.00000
112 -4.5521 1.00000
113 -4.5457 1.00000
114 -4.5420 1.00000
115 -4.5393 1.00000
116 -4.5366 1.00000
117 -4.5343 1.00000
118 -4.3839 1.00000
119 -4.2785 1.00000
120 -4.2586 1.00000
121 -4.2547 1.00000
122 -4.2506 1.00000
123 -4.2437 1.00000
124 -4.2429 1.00000
125 -4.2352 1.00000
126 -4.2291 1.00000
127 -4.2097 1.00000
128 -4.1727 1.00000
129 -4.1680 1.00000
130 -4.1524 1.00000
131 -4.1250 1.00000
132 -4.1063 1.00000
133 -4.1013 1.00000
134 -4.0910 1.00000
135 -4.0877 1.00000
136 -4.0854 1.00000
137 -4.0836 1.00000
138 -3.9565 1.00000
139 -3.9523 1.00000
140 -3.9501 1.00000
141 -3.9474 1.00000
142 -3.9436 1.00000
143 -3.9360 1.00000
144 -3.9300 1.00000
145 -3.9269 1.00000
146 -3.9253 1.00000
147 -3.8157 1.00000
148 -3.8132 1.00000
149 -3.7454 1.00000
150 -3.7219 1.00000
151 -3.7178 1.00000
152 -3.7138 1.00000
153 -3.7101 1.00000
154 -3.7040 1.00000
155 -3.6746 1.00000
156 -3.6249 1.00000
157 -3.6183 1.00000
158 -3.6095 1.00000
159 -3.5271 1.00000
160 -3.4664 1.00000
161 -3.4636 1.00000
162 -3.4601 1.00000
163 -3.4579 1.00000
164 -3.4534 1.00000
165 -3.4510 1.00000
166 -3.3847 1.00000
167 -3.3575 1.00000
168 -3.3569 1.00000
169 -3.3501 1.00000
170 -3.3471 1.00000
171 -3.3424 1.00000
172 -3.3360 1.00000
173 -3.3172 1.00000
174 -3.3044 1.00000
175 -3.2856 1.00000
176 -3.2803 1.00000
177 -3.2710 1.00000
178 -3.2676 1.00000
179 -3.2667 1.00000
180 -3.2643 1.00000
181 -3.2628 1.00000
182 -3.2598 1.00000
183 -3.2581 1.00000
184 -3.2544 1.00000
185 -3.2525 1.00000
186 -3.2486 1.00000
187 -3.2464 1.00000
188 -3.2421 1.00000
189 -3.2375 1.00000
190 -3.2314 1.00000
191 -3.2300 1.00000
192 -3.2280 1.00000
193 -3.2177 1.00000
194 -3.1414 1.00000
195 -3.1289 1.00000
196 -3.1239 1.00000
197 -3.1181 1.00000
198 -3.1141 1.00000
199 -3.1018 1.00000
200 -3.0883 1.00000
201 -3.0681 1.00000
202 -3.0597 1.00000
203 -3.0514 1.00000
204 -3.0471 1.00000
205 -3.0330 1.00000
206 -3.0029 1.00000
207 -2.9782 1.00000
208 -2.9665 1.00000
209 -2.9592 1.00000
210 -2.9555 1.00000
211 -2.9392 1.00000
212 -2.9297 1.00000
213 -2.9291 1.00000
214 -2.9098 1.00000
215 -2.7850 1.00000
216 -2.5608 1.00000
217 -2.5594 1.00000
218 -2.5517 1.00000
219 -2.5483 1.00000
220 -2.5446 1.00000
221 -2.5419 1.00000
222 -2.5212 1.00000
223 -2.4989 1.00000
224 -2.4962 1.00000
225 -2.4893 1.00000
226 -2.4875 1.00000
227 -2.4843 1.00000
228 -2.4720 1.00000
229 -2.4366 1.00000
230 -2.4286 1.00000
231 -2.4228 1.00000
232 -2.3751 1.00000
233 -2.3725 1.00000
234 -2.3354 1.00000
235 -2.2893 1.00000
236 -2.2852 1.00000
237 -2.2823 1.00000
238 -2.2793 1.00000
239 -2.2771 1.00000
240 -2.2708 1.00000
241 -2.2618 1.00000
242 -2.1996 1.00000
243 -2.1933 1.00000
244 -2.1848 1.00000
245 -2.1737 1.00000
246 -2.1522 1.00000
247 -2.0876 1.00000
248 -1.9848 1.00000
249 -1.9157 1.00000
250 -1.9038 1.00000
251 -1.8974 1.00000
252 -1.8917 1.00000
253 -1.8914 1.00000
254 -1.8873 1.00000
255 -1.8553 1.00000
256 -1.8293 1.00000
257 -1.8202 1.00000
258 -1.8169 1.00000
259 -1.8102 1.00000
260 -1.8075 1.00000
261 -1.8051 1.00000
262 -1.7994 1.00000
263 -1.7797 1.00000
264 -1.7773 1.00000
265 -1.7735 1.00000
266 -1.7710 1.00000
267 -1.7701 1.00000
268 -1.7607 1.00000
269 -1.6101 1.00000
270 -1.6046 1.00000
271 -1.5999 1.00000
272 -1.5936 1.00000
273 -1.5910 1.00000
274 -1.5861 1.00000
275 -1.5403 1.00000
276 -1.5333 1.00000
277 -1.5316 1.00000
278 -1.5252 1.00000
279 -1.5177 1.00000
280 -1.4974 1.00000
281 -1.4859 1.00000
282 -1.4781 1.00000
283 -1.4773 1.00000
284 -1.4698 1.00000
285 -1.4621 1.00000
286 -1.4534 1.00000
287 -1.4405 1.00000
288 -1.3452 1.00000
289 -1.3279 1.00000
290 -1.3273 1.00000
291 -1.3197 1.00000
292 -1.3164 1.00000
293 -1.3084 1.00000
294 -1.3021 1.00000
295 -1.2113 1.00000
296 -1.2065 1.00000
297 -1.2020 1.00000
298 -1.0394 1.00000
299 -1.0175 1.00000
300 -1.0013 1.00000
301 -0.8085 1.00000
302 -0.8007 1.00000
303 -0.7986 1.00000
304 -0.7971 1.00000
305 -0.7925 1.00000
306 -0.7921 1.00000
307 -0.7340 1.00000
308 -0.7294 1.00000
309 -0.6560 1.00000
310 -0.6125 1.00000
311 -0.6068 1.00000
312 -0.6008 1.00000
313 -0.5950 1.00000
314 -0.5831 1.00000
315 -0.5426 1.00000
316 -0.4853 1.00000
317 -0.4739 1.00000
318 -0.4465 1.00000
319 -0.3991 1.00053
320 -0.3964 1.00068
321 -0.3940 1.00085
322 -0.2952 0.91538
323 -0.2765 0.67814
324 -0.2377 0.09842
325 -0.2355 0.07832
326 -0.2312 0.04378
327 -0.2289 0.02818
328 -0.2256 0.00955
329 -0.2243 0.00313
330 -0.2202 -0.01305
331 -0.2174 -0.02115
332 -0.2144 -0.02768
333 -0.2100 -0.03328
334 -0.2069 -0.03508
335 -0.1978 -0.03320
336 -0.1635 -0.00692
337 -0.1621 -0.00631
338 -0.1575 -0.00454
339 -0.0295 -0.00000
340 -0.0076 -0.00000
341 0.0011 -0.00000
342 0.0055 -0.00000
343 0.0142 -0.00000
344 0.0158 -0.00000
345 0.0176 -0.00000
346 0.0236 -0.00000
347 0.0316 -0.00000
348 0.0354 -0.00000
349 0.0386 -0.00000
350 0.0403 -0.00000
351 0.0459 -0.00000
352 0.0492 -0.00000
353 0.1286 -0.00000
354 0.3182 -0.00000
355 0.3216 -0.00000
356 0.3239 -0.00000
357 0.3479 -0.00000
358 0.3483 -0.00000
359 0.3502 -0.00000
360 0.4120 -0.00000
361 0.6707 -0.00000
362 0.6927 -0.00000
363 0.7270 -0.00000
364 1.8017 0.00000
365 1.8029 0.00000
366 1.8049 0.00000
367 1.8056 0.00000
368 1.8062 0.00000
369 1.8081 0.00000
370 1.9522 0.00000
371 2.0364 0.00000
372 2.1050 0.00000
373 2.1159 0.00000
374 2.1226 0.00000
375 2.1326 0.00000
376 2.1435 0.00000
377 2.1683 0.00000
378 2.2274 0.00000
379 2.3090 0.00000
380 2.3283 0.00000
381 2.3364 0.00000
382 2.3439 0.00000
383 2.3488 0.00000
384 2.4004 0.00000
385 2.4598 0.00000
386 2.4690 0.00000
387 2.4881 0.00000
388 2.5893 0.00000
389 2.8119 0.00000
390 2.8151 0.00000
391 2.8316 0.00000
392 3.4109 0.00000
393 3.4386 0.00000
394 3.4603 0.00000
395 3.4700 0.00000
396 3.4873 0.00000
397 3.5319 0.00000
398 4.1511 0.00000
399 4.4065 0.00000
400 4.4268 0.00000
401 4.4457 0.00000
402 4.5033 0.00000
403 4.5153 0.00000
404 4.8796 0.00000
405 5.1271 0.00000
406 5.2074 0.00000
407 5.2580 0.00000
408 5.2917 0.00000
409 5.3128 0.00000
410 5.3549 0.00000
411 5.3673 0.00000
412 5.5015 0.00000
413 5.5827 0.00000
414 5.6751 0.00000
415 5.7447 0.00000
416 5.7654 0.00000
417 5.8200 0.00000
418 5.8585 0.00000
419 5.8808 0.00000
420 5.9097 0.00000
421 6.0603 0.00000
422 6.0969 0.00000
423 6.2399 0.00000
424 6.3282 0.00000
425 6.3535 0.00000
426 6.3787 0.00000
427 6.3925 0.00000
428 6.4288 0.00000
429 6.5356 0.00000
430 6.5992 0.00000
431 6.7178 0.00000
432 6.7924 0.00000
433 6.8117 0.00000
434 6.8591 0.00000
435 6.8665 0.00000
436 6.9359 0.00000
437 7.0508 0.00000
438 7.1066 0.00000
439 7.1175 0.00000
440 7.1381 0.00000
441 7.1624 0.00000
442 7.2219 0.00000
443 7.3192 0.00000
444 7.3486 0.00000
445 7.3844 0.00000
446 7.3904 0.00000
447 7.4361 0.00000
448 7.4964 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6386 1.00000
2 -21.1961 1.00000
3 -20.8909 1.00000
4 -19.3806 1.00000
5 -12.1016 1.00000
6 -9.6216 1.00000
7 -9.5126 1.00000
8 -8.9437 1.00000
9 -8.9285 1.00000
10 -8.3262 1.00000
11 -8.3248 1.00000
12 -8.2636 1.00000
13 -7.6317 1.00000
14 -7.4395 1.00000
15 -7.4340 1.00000
16 -7.3834 1.00000
17 -7.3065 1.00000
18 -7.1329 1.00000
19 -7.1085 1.00000
20 -7.0999 1.00000
21 -7.0929 1.00000
22 -7.0841 1.00000
23 -6.9289 1.00000
24 -6.9195 1.00000
25 -6.9168 1.00000
26 -6.8644 1.00000
27 -6.7631 1.00000
28 -6.7617 1.00000
29 -6.7266 1.00000
30 -6.6960 1.00000
31 -6.6935 1.00000
32 -6.5963 1.00000
33 -6.5919 1.00000
34 -6.5626 1.00000
35 -6.4813 1.00000
36 -6.4787 1.00000
37 -6.4731 1.00000
38 -6.3733 1.00000
39 -6.3623 1.00000
40 -6.3602 1.00000
41 -6.3365 1.00000
42 -6.3313 1.00000
43 -6.2285 1.00000
44 -6.2212 1.00000
45 -6.2153 1.00000
46 -6.1801 1.00000
47 -6.1277 1.00000
48 -6.1180 1.00000
49 -6.0505 1.00000
50 -6.0477 1.00000
51 -6.0311 1.00000
52 -6.0213 1.00000
53 -6.0043 1.00000
54 -6.0032 1.00000
55 -5.9927 1.00000
56 -5.9767 1.00000
57 -5.9712 1.00000
58 -5.9605 1.00000
59 -5.9566 1.00000
60 -5.9492 1.00000
61 -5.9437 1.00000
62 -5.9385 1.00000
63 -5.8768 1.00000
64 -5.8648 1.00000
65 -5.8146 1.00000
66 -5.7919 1.00000
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68 -5.7418 1.00000
69 -5.7041 1.00000
70 -5.6892 1.00000
71 -5.6225 1.00000
72 -5.6136 1.00000
73 -5.6035 1.00000
74 -5.5998 1.00000
75 -5.5327 1.00000
76 -5.5307 1.00000
77 -5.4625 1.00000
78 -5.4127 1.00000
79 -5.3916 1.00000
80 -5.3013 1.00000
81 -5.2901 1.00000
82 -5.2345 1.00000
83 -5.2311 1.00000
84 -5.1884 1.00000
85 -5.1740 1.00000
86 -5.1490 1.00000
87 -5.0846 1.00000
88 -5.0769 1.00000
89 -5.0612 1.00000
90 -5.0516 1.00000
91 -5.0189 1.00000
92 -5.0104 1.00000
93 -4.9947 1.00000
94 -4.9753 1.00000
95 -4.9470 1.00000
96 -4.8935 1.00000
97 -4.8875 1.00000
98 -4.8337 1.00000
99 -4.8259 1.00000
100 -4.7887 1.00000
101 -4.7812 1.00000
102 -4.7595 1.00000
103 -4.7548 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.71844
E6 (eV) : -19.9452
E8 (eV) : -17.7732
% 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 389415.70086388857.11289************ -369.72027 -204.69443 -16.24792
Hartree399661.71406399234.41930************ -236.49599 -189.54213 21.21864
E(xc) -2991.13094 -2991.45695 -3009.24458 -0.47869 -0.14842 -0.15574
Local ************************807273.44626 583.07449 399.25246 -10.81948
n-local 307.10738 300.49827 240.07693 0.14054 3.10749 1.69132
augment 3336.77406 3339.27904 3449.60407 0.68915 -1.56416 -0.62673
Kinetic 9870.45618 9877.70263 10136.63967 20.91529 -3.56141 4.05158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69395 -39.62102 -26.74322 0.02337 0.01757 -0.01207
-------------------------------------------------------------------------------------
Total -65.69096 -62.15638 -8.20542 -1.85211 2.86698 -0.90039
in kB -34.03167 -32.20055 -4.25088 -0.95950 1.48526 -0.46646
external pressure = -23.49 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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0.143E+01 0.587E+00 0.108E+04 -.142E+01 -.588E+00 -.108E+04 -.726E-02 0.129E-01 -.310E+00 -.413E-03 0.742E-04 -.258E-02
0.230E+01 -.485E+01 0.107E+04 -.230E+01 0.485E+01 -.107E+04 0.260E-02 -.124E-01 -.349E+00 -.265E-03 0.282E-03 -.264E-02
-.244E+01 0.359E+01 0.106E+04 0.245E+01 -.359E+01 -.106E+04 -.483E-02 0.308E-02 -.396E+00 0.150E-03 -.515E-03 -.262E-02
-.419E+00 0.462E+00 0.106E+04 0.399E+00 -.483E+00 -.106E+04 0.247E-01 0.204E-01 -.422E+00 0.607E-04 -.259E-03 -.261E-02
-.969E+00 0.495E+01 0.107E+04 0.923E+00 -.495E+01 -.107E+04 0.404E-01 0.239E-03 -.418E+00 -.723E-04 -.495E-03 -.255E-02
0.181E+00 -.224E+01 0.105E+04 -.170E+00 0.213E+01 -.105E+04 -.788E-02 0.986E-01 -.513E+00 -.201E-03 -.210E-04 -.251E-02
0.902E+01 0.165E+02 -.741E+03 -.898E+01 -.165E+02 0.741E+03 -.618E-01 0.953E-02 0.298E+00 -.304E-03 -.356E-03 -.218E-02
0.142E+02 -.467E+01 -.731E+03 -.142E+02 0.466E+01 0.731E+03 0.233E-01 0.607E-02 0.379E+00 -.267E-03 0.130E-03 -.234E-02
0.829E+01 0.914E+01 -.757E+03 -.836E+01 -.913E+01 0.757E+03 0.876E-01 -.926E-03 0.431E+00 -.246E-05 -.219E-03 -.224E-02
0.201E+01 -.362E+01 -.762E+03 -.204E+01 0.358E+01 0.761E+03 0.257E-01 0.372E-01 0.423E+00 0.322E-03 0.106E-03 -.235E-02
0.307E+01 0.134E+02 -.777E+03 -.304E+01 -.134E+02 0.777E+03 -.299E-01 0.463E-03 0.361E+00 -.494E-04 -.263E-03 -.225E-02
-.429E+01 -.604E+01 -.779E+03 0.428E+01 0.603E+01 0.778E+03 0.126E-01 0.137E-01 0.397E+00 0.294E-03 0.375E-03 -.227E-02
0.240E+01 0.555E+01 -.778E+03 -.240E+01 -.557E+01 0.778E+03 -.370E-02 0.760E-02 0.389E+00 -.300E-04 0.711E-04 -.216E-02
0.696E+01 -.558E+01 -.772E+03 -.694E+01 0.565E+01 0.771E+03 -.229E-01 -.800E-01 0.392E+00 0.180E-04 0.141E-03 -.241E-02
-.154E+02 -.689E+01 -.747E+03 0.154E+02 0.685E+01 0.746E+03 -.257E-01 0.384E-01 0.372E+00 0.295E-03 0.110E-03 -.224E-02
-.735E+01 0.138E+02 -.743E+03 0.745E+01 -.138E+02 0.743E+03 -.117E+00 0.979E-02 0.473E+00 -.279E-04 -.518E-03 -.222E-02
-.159E+01 -.706E+01 -.722E+03 0.154E+01 0.706E+01 0.722E+03 0.480E-01 -.995E-02 0.282E+00 -.348E-03 0.144E-03 -.224E-02
-.945E+01 0.536E+01 -.772E+03 0.942E+01 -.542E+01 0.772E+03 0.123E-01 0.725E-01 0.362E+00 0.337E-03 -.387E-03 -.226E-02
-.639E+01 -.158E+02 -.756E+03 0.640E+01 0.159E+02 0.755E+03 -.410E-02 -.928E-01 0.416E+00 -.615E-04 0.568E-03 -.221E-02
-.210E+01 -.139E+01 -.785E+03 0.207E+01 0.139E+01 0.784E+03 0.346E-01 -.170E-01 0.381E+00 0.227E-04 0.477E-04 -.221E-02
0.414E+01 -.191E+02 -.779E+03 -.414E+01 0.189E+02 0.779E+03 -.516E-02 0.153E+00 0.109E+00 -.250E-03 0.332E-03 -.232E-02
-.316E+01 0.609E+01 -.783E+03 0.318E+01 -.608E+01 0.782E+03 -.241E-01 -.941E-02 0.366E+00 0.569E-04 -.284E-03 -.230E-02
0.125E+02 0.579E+02 -.243E+04 -.123E+02 -.583E+02 0.243E+04 -.180E+00 0.432E+00 0.935E+00 -.250E-03 -.308E-03 -.443E-03
0.262E+02 0.560E+02 -.260E+04 -.262E+02 -.561E+02 0.260E+04 -.100E-01 0.164E+00 0.975E+00 -.129E-03 -.159E-03 -.675E-03
0.662E+02 0.548E+02 -.250E+04 -.667E+02 -.556E+02 0.250E+04 0.505E+00 0.845E+00 0.208E+01 -.138E-03 -.215E-03 -.652E-03
-.854E+01 0.650E+02 -.258E+04 0.856E+01 -.651E+02 0.258E+04 -.254E-01 0.677E-01 0.794E+00 -.307E-04 -.318E-03 -.615E-03
0.230E+02 -.793E+02 -.245E+04 -.226E+02 0.801E+02 0.245E+04 -.416E+00 -.875E+00 0.252E+01 -.269E-03 0.188E-03 -.557E-03
0.137E+02 -.248E+02 -.262E+04 -.137E+02 0.250E+02 0.262E+04 0.657E-01 -.108E+00 0.907E+00 -.311E-04 0.966E-04 -.794E-03
0.517E+02 -.244E+02 -.256E+04 -.521E+02 0.246E+02 0.256E+04 0.412E+00 -.223E+00 0.126E+01 0.425E-04 0.131E-03 -.761E-03
0.828E+01 0.656E+01 -.264E+04 -.831E+01 -.653E+01 0.264E+04 0.215E-01 -.372E-01 0.980E+00 0.478E-04 0.141E-03 -.803E-03
0.973E+01 0.142E+02 -.263E+04 -.979E+01 -.143E+02 0.263E+04 0.542E-01 0.113E+00 0.976E+00 0.285E-04 -.500E-04 -.785E-03
-.572E+01 0.122E+02 -.261E+04 0.559E+01 -.122E+02 0.261E+04 0.125E+00 0.143E-01 0.986E+00 0.222E-03 -.215E-03 -.666E-03
-.281E+02 0.181E+02 -.263E+04 0.281E+02 -.182E+02 0.263E+04 0.109E-01 0.298E-01 0.933E+00 0.132E-03 -.217E-03 -.711E-03
-.754E+02 0.242E+02 -.252E+04 0.755E+02 -.243E+02 0.252E+04 -.123E+00 0.111E+00 0.500E+00 0.169E-03 -.322E-03 -.428E-03
-.153E+02 -.273E+02 -.263E+04 0.154E+02 0.273E+02 0.263E+04 -.304E-01 -.380E-01 0.102E+01 0.761E-04 0.393E-03 -.709E-03
-.423E+02 -.764E+02 -.246E+04 0.425E+02 0.764E+02 0.246E+04 -.273E+00 -.362E-02 0.672E+00 -.594E-04 0.291E-03 -.456E-03
-.612E+01 -.550E+02 -.261E+04 0.620E+01 0.552E+02 0.261E+04 -.728E-01 -.185E+00 0.103E+01 -.922E-04 0.341E-03 -.715E-03
-.401E+02 -.286E+02 -.261E+04 0.401E+02 0.287E+02 0.260E+04 -.277E-01 -.466E-01 0.102E+01 0.290E-03 0.229E-03 -.585E-03
-.995E+01 0.315E+02 -.228E+03 0.100E+02 -.321E+02 0.227E+03 0.618E+00 -.267E+00 0.441E+01 -.131E-04 -.122E-05 0.612E-04
-.280E+02 -.599E+01 -.229E+03 0.301E+02 0.468E+01 0.221E+03 -.134E+01 0.512E+00 0.702E+01 -.977E-05 -.150E-04 0.737E-04
-.234E+02 0.421E+02 -.317E+03 0.298E+02 -.466E+02 0.322E+03 -.595E+01 0.456E+01 -.369E+01 0.943E-05 -.138E-04 0.446E-04
0.257E+02 -.898E+02 -.339E+03 -.263E+02 0.979E+02 0.343E+03 0.667E+00 -.773E+01 -.376E+01 0.156E-04 -.212E-04 0.227E-04
-.904E+02 -.211E+03 -.168E+04 0.813E+02 0.235E+03 0.169E+04 0.815E+01 -.223E+02 -.992E+01 -.410E-04 -.118E-03 0.327E-03
0.162E+03 -.137E+02 -.181E+04 -.188E+03 -.328E+01 0.178E+04 0.258E+02 0.170E+02 0.287E+02 0.908E-04 -.109E-03 0.163E-03
-.209E+03 0.262E+03 -.166E+04 0.238E+03 -.294E+03 0.166E+04 -.291E+02 0.285E+02 -.116E+02 -.118E-03 0.793E-04 0.208E-03
0.275E+03 0.420E+02 -.168E+04 -.323E+03 -.423E+02 0.169E+04 0.483E+02 -.799E+00 -.370E+01 0.455E-04 -.506E-04 0.274E-03
-.138E+03 -.683E+02 -.180E+04 0.139E+03 0.753E+02 0.181E+04 -.168E+01 -.365E+01 -.175E+02 -.700E-04 -.486E-04 0.304E-03
-----------------------------------------------------------------------------------------------
-.454E+02 -.159E+02 0.934E+01 -.256E-12 0.853E-13 -.114E-10 0.454E+02 0.159E+02 -.924E+01 -.755E-04 -.294E-03 -.101E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99960 6.36598 0.02158 0.004541 -0.002612 -0.003159
9.61665 8.76685 0.01696 0.005187 0.000172 0.005974
8.23097 6.36709 0.02548 -0.000680 -0.004843 -0.015498
6.84314 8.76661 0.03244 -0.000660 0.000695 -0.008199
12.38378 3.96455 0.02215 0.005163 -0.003094 -0.008333
11.00158 1.56198 0.03211 0.000329 0.000794 -0.000229
9.61624 3.96488 0.02696 0.000248 -0.002943 -0.010636
2.68633 1.56369 0.01883 -0.002921 0.003250 -0.002318
15.15850 8.76649 0.03661 0.003595 -0.000500 -0.001440
13.77010 6.36803 0.01899 0.003354 -0.002036 -0.003472
12.38497 8.76635 0.02406 0.002907 0.000336 0.007722
5.45774 6.36705 0.02191 0.000407 -0.004703 -0.012523
8.22939 1.56268 0.02855 0.000192 0.001611 -0.000678
6.84594 3.96370 0.02451 -0.002145 0.001231 -0.008181
5.45828 1.56275 0.02503 0.003746 0.001845 -0.005284
4.07130 3.96404 0.01641 0.002727 0.000795 -0.014459
12.38514 7.16068 2.31852 0.000330 -0.004494 0.001471
11.00052 4.75616 2.32179 -0.008309 0.001001 -0.001844
9.61630 7.16329 2.31733 -0.006405 0.001844 -0.000796
13.76947 4.75870 2.30505 0.013307 0.003472 0.010900
11.00125 9.56004 2.32413 -0.005430 -0.004942 0.007478
4.07234 2.35846 2.31460 -0.004740 -0.003032 -0.012930
8.23249 9.56317 2.31717 -0.004338 -0.009110 0.008362
12.38730 2.35341 2.32080 0.003318 0.001259 0.000745
8.22998 4.75907 2.31837 -0.005776 0.009464 -0.003456
6.84067 7.15916 2.32164 0.001742 0.002151 0.005222
5.45615 4.75655 2.30824 -0.000305 0.012141 0.020263
15.15848 7.15803 2.32228 0.006941 -0.008265 0.008344
9.61727 2.35308 2.32512 0.001393 -0.001329 -0.000859
13.77076 9.55903 2.32917 0.004527 -0.000633 0.000657
6.84420 2.35719 2.32298 -0.005763 -0.003591 -0.005672
16.54459 9.55067 2.34090 0.003020 -0.010062 0.005393
5.45871 3.14651 4.57039 -0.017312 0.003020 -0.039199
4.06474 5.54801 4.55480 0.013808 0.000545 0.000352
2.67362 3.14703 4.56488 0.020949 0.005807 -0.005421
12.37989 5.54789 4.56942 -0.000418 -0.001564 -0.020224
6.84487 0.75350 4.58850 0.002253 -0.000043 -0.022122
10.99904 7.95367 4.58348 0.000296 -0.003032 -0.021090
4.06932 0.75550 4.58200 -0.004347 -0.005738 -0.021697
13.77111 7.95976 4.58007 -0.004612 -0.013189 -0.008912
9.61792 5.54959 4.57304 -0.012969 -0.003880 -0.015252
8.24011 3.14743 4.57594 -0.015410 0.010444 -0.003695
6.84004 5.55111 4.56438 -0.004101 -0.011995 0.019101
10.99973 3.14215 4.58572 -0.018011 0.018309 -0.017588
8.22783 7.96639 4.57020 0.000452 -0.019391 -0.011838
1.29464 0.74929 4.58961 0.000644 -0.010900 -0.019421
5.45654 7.94090 4.60697 -0.001814 -0.019351 -0.005268
9.61679 0.74711 4.59555 -0.006957 0.000556 -0.019615
6.84695 3.92681 6.84702 0.040146 0.006043 0.077646
5.45159 1.53687 6.88382 0.010960 0.018326 -0.015899
4.04363 3.92368 6.82583 0.032439 -0.018633 0.001860
8.22804 1.54028 6.89255 -0.006158 0.027591 0.033149
5.44984 6.33319 6.87134 -0.014295 -0.048207 0.081297
15.14918 8.74799 6.89705 -0.002529 0.000246 -0.004438
13.74855 6.35122 6.83914 -0.006001 -0.003745 0.015668
12.38064 8.74977 6.88784 -0.005550 0.000484 -0.010982
2.67401 1.53877 6.88293 0.003261 -0.007439 -0.012871
12.37303 3.94398 6.87777 -0.004502 -0.003052 -0.013956
10.99467 1.54331 6.89748 -0.005785 0.000643 -0.022811
9.61893 3.94382 6.88827 -0.086235 -0.009426 0.093109
9.61237 8.75113 6.88337 -0.009323 -0.019474 -0.022296
8.24005 6.36096 6.83404 -0.038327 -0.062055 0.080828
6.84293 8.75107 6.89304 0.004213 -0.013175 -0.025329
10.99656 6.34973 6.88257 -0.006313 -0.008800 -0.036234
8.38888 3.46593 9.49813 0.712059 -0.796368 3.208438
8.11173 5.30004 8.82601 0.663073 -0.793768 -0.358407
5.50377 4.86858 9.61993 0.446975 -0.014799 0.545001
4.74532 6.23675 9.61495 0.041882 0.357265 0.432425
7.90473 5.41994 9.78398 -0.919267 1.906758 2.167488
4.79999 5.37799 9.17941 -0.530455 0.037510 -0.825108
8.58148 3.38554 10.62116 0.273110 -2.803232 -3.839137
6.31140 4.46214 11.27853 -0.322203 -1.086767 0.473364
7.76440 4.50359 11.26594 -0.243130 3.408603 -1.773480
-----------------------------------------------------------------------------------
total drift: -0.000433 -0.000093 0.000461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7496729655 eV
energy without entropy= -453.7493082817 energy(sigma->0) = -453.74955140
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 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 7.197 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 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.837
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 0.366 0.273 7.199 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 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.217 7.215 7.807
50 0.375 0.214 7.204 7.793
51 0.370 0.213 7.211 7.794
52 0.376 0.216 7.201 7.793
53 0.358 0.217 7.199 7.774
54 0.374 0.212 7.207 7.794
55 0.376 0.215 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.814
63 0.373 0.212 7.206 7.791
64 0.375 0.214 7.203 7.792
65 0.939 0.425 0.227 1.590
66 1.137 0.705 0.345 2.188
67 1.163 0.673 0.358 2.194
68 1.188 0.641 0.361 2.189
69 0.148 0.640 0.000 0.788
70 0.147 0.643 0.000 0.789
71 0.152 0.632 0.000 0.783
72 0.154 0.628 0.000 0.782
73 0.519 0.670 0.109 1.298
--------------------------------------------------
tot 29.23 21.26 462.23 512.72
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): 5621.881
User time (sec): 4522.186
System time (sec): 1099.695
Elapsed time (sec): 5624.103
Maximum memory used (kb): 213516.
Average memory used (kb): N/A
Minor page faults: 220916
Major page faults: 0
Voluntary context switches: 3389