./iterations/neb1_max2_image05_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 08:13:07
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 17 2.77 28 2.77 22 2.77 27 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77
38 2.77 11 2.80 15 2.80 2 2.81
22 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 18 2.77 20 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 27 2.77 42 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.78 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 28 2.77 48 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 27 2.77 22 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.76 30 2.77 29 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.82
33 0.329 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 51 2.77 43 2.77 27 2.78 34 2.78
49 2.78 42 2.78 35 2.79 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.78
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 55 2.77 17 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 48 2.77 21 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 0.578 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.158- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 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- 40 2.76 32 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.74 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 2.75 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79
49 2.80
52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.659 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.81
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.80 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.662 0.235- 66 2.28 64 2.76 61 2.76 41 2.77 63 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 61 2.77 58 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.360 0.326- 71 1.17 66 1.97
66 0.455 0.553 0.305- 69 0.93 65 1.97 62 2.28 49 2.74
67 0.242 0.508 0.331- 70 0.96 68 1.55
68 0.104 0.649 0.331- 70 0.95 67 1.55
69 0.432 0.565 0.336- 66 0.93
70 0.153 0.561 0.316- 68 0.95 67 0.96
71 0.596 0.354 0.366- 65 1.17
72 0.340 0.464 0.388-
73 0.464 0.468 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)
0.660602000 0.663013400 0.000746770
0.410841550 0.913066230 0.000587060
0.410826600 0.663134840 0.000890700
0.160701250 0.913034590 0.001133030
0.910499400 0.412907280 0.000766240
0.910951200 0.162675300 0.001109320
0.660866600 0.412943980 0.000938210
0.160856380 0.162847340 0.000642410
0.910721090 0.913028400 0.001275990
0.910387470 0.663233230 0.000659790
0.660557120 0.913017550 0.000831940
0.160698620 0.663130270 0.000769470
0.660874490 0.162756180 0.000987510
0.411063990 0.412819270 0.000855660
0.410929030 0.162753830 0.000859240
0.160776010 0.412855680 0.000563150
0.744190290 0.745780550 0.079806040
0.744521710 0.495338970 0.079925480
0.494318740 0.746047690 0.079770990
0.994123660 0.495604190 0.079332260
0.494421640 0.995676590 0.079999210
0.244468350 0.245607570 0.079652570
0.244529490 0.995991810 0.079761480
0.994710660 0.245075840 0.079880580
0.494476820 0.495645810 0.079816150
0.244182010 0.745606890 0.079933850
0.244416810 0.495372710 0.079449450
0.994479960 0.745501590 0.079947900
0.744900820 0.245057140 0.080041830
0.744279200 0.995559430 0.080177620
0.494569900 0.245487490 0.079960400
0.994912640 0.994666740 0.080592180
0.328507930 0.327649290 0.157302620
0.077698730 0.577789330 0.156781690
0.077212110 0.327719290 0.157103980
0.827699160 0.577791310 0.157285330
0.578147400 0.078460950 0.157945940
0.577879180 0.828351130 0.157774020
0.327683760 0.078658890 0.157716440
0.827591330 0.828993590 0.157659200
0.578495790 0.577961280 0.157427130
0.579332670 0.327778640 0.157525820
0.327851290 0.578105340 0.157132990
0.828475390 0.327231900 0.157866550
0.327277000 0.829653650 0.157334120
0.077731310 0.077995120 0.157985150
0.078664810 0.826955940 0.158623330
0.828499520 0.077771890 0.158197360
0.413107890 0.408889250 0.235686130
0.411686130 0.160019830 0.236938680
0.160417520 0.408522060 0.234899860
0.661939510 0.160361840 0.237250830
0.161779560 0.659468810 0.236571270
0.910845130 0.911053650 0.237411630
0.909320070 0.661418180 0.235394790
0.661038650 0.911252370 0.237085200
0.161040430 0.160212180 0.236904900
0.910597870 0.410723040 0.236734700
0.911295370 0.160701470 0.237425890
0.662195880 0.410722350 0.237132790
0.411280970 0.911379730 0.236934400
0.411996290 0.662365680 0.235273760
0.161494210 0.911370630 0.237281360
0.661170930 0.661284010 0.236911640
0.576275090 0.360496900 0.326328380
0.454557200 0.552780790 0.304803590
0.242010570 0.507507600 0.331122210
0.103544390 0.649434220 0.330984300
0.432349410 0.565364530 0.335929800
0.153311450 0.561297140 0.316076990
0.596427840 0.353846610 0.366087350
0.340465730 0.464007160 0.387735810
0.463613200 0.467733510 0.387548990
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)
0.66060200 0.66301340 0.00074677
0.41084155 0.91306623 0.00058706
0.41082660 0.66313484 0.00089070
0.16070125 0.91303459 0.00113303
0.91049940 0.41290728 0.00076624
0.91095120 0.16267530 0.00110932
0.66086660 0.41294398 0.00093821
0.16085638 0.16284734 0.00064241
0.91072109 0.91302840 0.00127599
0.91038747 0.66323323 0.00065979
0.66055712 0.91301755 0.00083194
0.16069862 0.66313027 0.00076947
0.66087449 0.16275618 0.00098751
0.41106399 0.41281927 0.00085566
0.41092903 0.16275383 0.00085924
0.16077601 0.41285568 0.00056315
0.74419029 0.74578055 0.07980604
0.74452171 0.49533897 0.07992548
0.49431874 0.74604769 0.07977099
0.99412366 0.49560419 0.07933226
0.49442164 0.99567659 0.07999921
0.24446835 0.24560757 0.07965257
0.24452949 0.99599181 0.07976148
0.99471066 0.24507584 0.07988058
0.49447682 0.49564581 0.07981615
0.24418201 0.74560689 0.07993385
0.24441681 0.49537271 0.07944945
0.99447996 0.74550159 0.07994790
0.74490082 0.24505714 0.08004183
0.74427920 0.99555943 0.08017762
0.49456990 0.24548749 0.07996040
0.99491264 0.99466674 0.08059218
0.32850793 0.32764929 0.15730262
0.07769873 0.57778933 0.15678169
0.07721211 0.32771929 0.15710398
0.82769916 0.57779131 0.15728533
0.57814740 0.07846095 0.15794594
0.57787918 0.82835113 0.15777402
0.32768376 0.07865889 0.15771644
0.82759133 0.82899359 0.15765920
0.57849579 0.57796128 0.15742713
0.57933267 0.32777864 0.15752582
0.32785129 0.57810534 0.15713299
0.82847539 0.32723190 0.15786655
0.32727700 0.82965365 0.15733412
0.07773131 0.07799512 0.15798515
0.07866481 0.82695594 0.15862333
0.82849952 0.07777189 0.15819736
0.41310789 0.40888925 0.23568613
0.41168613 0.16001983 0.23693868
0.16041752 0.40852206 0.23489986
0.66193951 0.16036184 0.23725083
0.16177956 0.65946881 0.23657127
0.91084513 0.91105365 0.23741163
0.90932007 0.66141818 0.23539479
0.66103865 0.91125237 0.23708520
0.16104043 0.16021218 0.23690490
0.91059787 0.41072304 0.23673470
0.91129537 0.16070147 0.23742589
0.66219588 0.41072235 0.23713279
0.41128097 0.91137973 0.23693440
0.41199629 0.66236568 0.23527376
0.16149421 0.91137063 0.23728136
0.66117093 0.66128401 0.23691164
0.57627509 0.36049690 0.32632838
0.45455720 0.55278079 0.30480359
0.24201057 0.50750760 0.33112221
0.10354439 0.64943422 0.33098430
0.43234941 0.56536453 0.33592980
0.15331145 0.56129714 0.31607699
0.59642784 0.35384661 0.36608735
0.34046573 0.46400716 0.38773581
0.46361320 0.46773351 0.38754899
position of ions in cartesian coordinates (Angst):
10.99940851 6.36594719 0.02169547
9.61649478 8.76683851 0.01705551
8.23084712 6.36711320 0.02587698
6.84303919 8.76653471 0.03291725
12.38354518 3.96454422 0.02226112
11.00140602 1.56193279 0.03222842
9.61609502 3.96489659 0.02725726
2.68613434 1.56358464 0.01866356
15.15839896 8.76647528 0.03707059
13.76997336 6.36805790 0.01916849
12.38479619 8.76637110 0.02416986
5.45767818 6.36706933 0.02235496
8.22927919 1.56270936 0.02868955
6.84586744 3.96369919 0.02485899
5.45814614 1.56268680 0.02496299
4.07115177 3.96404878 0.01636087
12.38495890 7.16063899 2.31855798
11.00032319 4.75601508 2.32202800
9.61613918 7.16320394 2.31753970
13.76910499 4.75856160 2.30479353
11.00108510 9.56002487 2.32417004
4.07190890 2.35820999 2.31409931
8.23230353 9.56305147 2.31726341
12.38682187 2.35310456 2.32072355
8.22980175 4.75896121 2.31885170
6.84045501 7.15897158 2.32227117
5.45589780 4.75633903 2.30819818
15.15834875 7.15796054 2.32267936
9.61710178 2.35292501 2.32540825
13.77058112 9.55889996 2.32935328
6.84409382 2.35705703 2.32304251
16.54438013 9.55032876 2.34139725
5.45844131 3.14593654 4.57002058
4.06438365 5.54766520 4.55488631
2.67273802 3.14660864 4.56424961
12.37957351 5.54768421 4.56951827
6.84480600 0.75334566 4.58871058
10.99881025 7.95344340 4.58371589
4.06903824 0.75524618 4.58204305
13.77090504 7.95961201 4.58038009
9.61762318 5.54931618 4.57363790
8.24002687 3.14717849 4.57650508
6.83955155 5.55069938 4.56509242
10.99921618 3.14192895 4.58640411
8.22762969 7.96594960 4.57093573
1.29416114 0.74887297 4.58984972
5.45633688 7.94004744 4.60839039
9.61661486 0.74672962 4.59601494
6.84674209 3.92596496 6.84725064
5.45138424 1.53643620 6.88364024
4.04315402 3.92243937 6.82440760
8.22781406 1.53972002 6.89270895
5.44936533 6.33191368 6.87296609
15.14882725 8.74751465 6.89738057
13.74807757 6.35063063 6.83878651
12.38034968 8.74942266 6.88789699
2.67356700 1.53828305 6.88265884
12.37252868 3.94357216 6.87771412
10.99427997 1.54298099 6.89779486
9.61851713 3.94356553 6.88927960
9.61201756 8.75064552 6.88351589
8.23955155 6.35972809 6.83527029
6.84260658 8.75055814 6.89359592
10.99612939 6.34934239 6.88285466
8.38749980 3.46132405 9.48062666
8.10394181 5.30754479 8.85527959
5.49648921 4.87285262 9.61989899
4.74809166 6.23556621 9.61589237
7.92748361 5.42836803 9.75957107
4.81127061 5.38931484 9.18279905
8.57406576 3.39747105 10.63572065
6.34690913 4.45518157 11.26466064
7.73288950 4.49096025 11.25923307
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4608 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4232580E+04 (-0.2539364E+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 235,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14345.825689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008452 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077941
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404472.09928535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36620490
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00124629
eigenvalues EBANDS = 2469.09292868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.58032260 eV
energy without entropy = 4232.58156888 energy(sigma->0) = 4232.58073803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4335336E+04 (-0.3931177E+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 235,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14345.825689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008452 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077941
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404472.09928535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36620490
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00262833
eigenvalues EBANDS = -1866.24737976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.75611122 eV
energy without entropy = -102.75873955 energy(sigma->0) = -102.75698733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3229697E+03 (-0.3023303E+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 235,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14345.825689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008452 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077941
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404472.09928535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36620490
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00628861
eigenvalues EBANDS = -2189.22075727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.72582846 eV
energy without entropy = -425.73211707 energy(sigma->0) = -425.72792467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8399755E+01 (-0.8305704E+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 235,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14345.825689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008452 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077941
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404472.09928535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36620490
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00854532
eigenvalues EBANDS = -2197.62276905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12558353 eV
energy without entropy = -434.13412885 energy(sigma->0) = -434.12843197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.2862810E+00 (-0.2853423E+00)
number of electron 674.0000010 magnetization 69.7862565
augmentation part 188.6868240 magnetization 54.5854325
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem
Tr[quadrupol] -14345.825689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10166E+02 rms(broyden)= 0.10166E+02
rms(prec ) = 0.10234E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66077941
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404472.09928535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36620490
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00860502
eigenvalues EBANDS = -2197.90910972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41186450 eV
energy without entropy = -434.42046952 energy(sigma->0) = -434.41473284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5750910E+02 (-0.1153019E+02)
number of electron 674.0000010 magnetization 66.5097641
augmentation part 198.6848552 magnetization 48.0702986
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.235606 electrons x Angstroem
Tr[quadrupol] -14336.240493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction 1.291889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69397E+01 rms(broyden)= 0.69395E+01
rms(prec ) = 0.71762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94259253
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403733.08990248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.78387740
PAW double counting = 52246.34425025 -50537.72535120
entropy T*S EENTRO = -0.00044005
eigenvalues EBANDS = -2798.86681140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.90276742 eV
energy without entropy = -376.90232737 energy(sigma->0) = -376.90262074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1850491E+03 (-0.2187857E+02)
number of electron 674.0000010 magnetization 64.1191547
augmentation part 191.8419284 magnetization 48.6962700
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.136179 electrons x Angstroem
Tr[quadrupol] -14356.353502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.287747 eV
added-field ion interaction -54.625352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10272E+02 rms(broyden)= 0.10272E+02
rms(prec ) = 0.12387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8456
1.3825 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.73922849
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404522.25933625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.47143738
PAW double counting = 57543.23554036 -55879.83177355
entropy T*S EENTRO = -0.00271913
eigenvalues EBANDS = -2080.01321592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561.95182108 eV
energy without entropy = -561.94910196 energy(sigma->0) = -561.95091471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) : 0.5179438E+02 (-0.1059243E+02)
number of electron 674.0000010 magnetization 62.6642575
augmentation part 198.5628641 magnetization 48.2762828
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.247989 electrons x Angstroem
Tr[quadrupol] -14355.208116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.308630 eV
added-field ion interaction 105.026936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87255E+01 rms(broyden)= 0.87242E+01
rms(prec ) = 0.10883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
1.6047 0.4308 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1458.37063381
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404102.14215534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92326341
PAW double counting = 60457.30606797 -58825.83959956
entropy T*S EENTRO = 0.00937529
eigenvalues EBANDS = -2578.49404525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.15744213 eV
energy without entropy = -510.16681742 energy(sigma->0) = -510.16056723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.1081266E+03 (-0.4485504E+01)
number of electron 674.0000010 magnetization 60.3198326
augmentation part 201.2706366 magnetization 48.1813477
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.310807 electrons x Angstroem
Tr[quadrupol] -14341.973672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050267 eV
added-field ion interaction -50.208189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45821E+01 rms(broyden)= 0.45803E+01
rms(prec ) = 0.62898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
1.9170 0.7334 0.3637 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.39387071
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403855.98747030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20646103
PAW double counting = 61671.10528374 -60052.58397742
entropy T*S EENTRO = -0.02942957
eigenvalues EBANDS = -2549.84458058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.03082485 eV
energy without entropy = -402.00139529 energy(sigma->0) = -402.02101500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2964417E+02 (-0.5734089E+01)
number of electron 674.0000011 magnetization 58.3504577
augmentation part 199.3147844 magnetization 44.0866638
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.577739 electrons x Angstroem
Tr[quadrupol] -14359.012983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072825 eV
added-field ion interaction 69.847345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60823E+01 rms(broyden)= 0.60820E+01
rms(prec ) = 0.78763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.1323 0.8002 0.3450 0.2864 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.42684730
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404177.87752749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16375938
PAW double counting = 62335.08247229 -60717.84945255
entropy T*S EENTRO = -0.01345301
eigenvalues EBANDS = -2375.31666044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.67499699 eV
energy without entropy = -431.66154397 energy(sigma->0) = -431.67051265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.4907910E+02 (-0.1222093E+01)
number of electron 674.0000011 magnetization 57.7420705
augmentation part 200.5483016 magnetization 42.9985247
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.059213 electrons x Angstroem
Tr[quadrupol] -14354.892162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 1.208024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34521E+01 rms(broyden)= 0.34520E+01
rms(prec ) = 0.39706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.9075 0.7583 0.7583 0.2760 0.2760 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86024903
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404178.31610779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.81670264
PAW double counting = 62976.77591979 -61365.13096067
entropy T*S EENTRO = 0.00720960
eigenvalues EBANDS = -2254.31792542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59589528 eV
energy without entropy = -382.60310488 energy(sigma->0) = -382.59829848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.6905155E+01 (-0.7845382E+00)
number of electron 674.0000011 magnetization 56.7212822
augmentation part 201.1175972 magnetization 40.4824654
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.270239 electrons x Angstroem
Tr[quadrupol] -14350.912671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002137 eV
added-field ion interaction -0.130800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26488E+01 rms(broyden)= 0.26487E+01
rms(prec ) = 0.34145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
1.9225 0.7186 0.7186 0.4942 0.2745 0.2745 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51939099
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404078.04327299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.87446179
PAW double counting = 62440.75339457 -60821.21854929
entropy T*S EENTRO = -0.00163831
eigenvalues EBANDS = -2356.28354410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.69073981 eV
energy without entropy = -375.68910150 energy(sigma->0) = -375.69019371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3584008E+00 (-0.4151198E+00)
number of electron 674.0000011 magnetization 55.3590965
augmentation part 201.0298344 magnetization 39.3889257
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.113928 electrons x Angstroem
Tr[quadrupol] -14348.945570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 0.624694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18378E+01 rms(broyden)= 0.18377E+01
rms(prec ) = 0.21292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.0141 0.7584 0.7584 0.6977 0.2751 0.2751 0.1235 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27664166
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404043.94511802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95633237
PAW double counting = 62410.53094860 -60788.96975949
entropy T*S EENTRO = -0.00775650
eigenvalues EBANDS = -2390.59944673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.04914058 eV
energy without entropy = -376.04138407 energy(sigma->0) = -376.04655508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.1439373E+01 (-0.2045603E+00)
number of electron 674.0000011 magnetization 53.6564057
augmentation part 200.9117284 magnetization 37.2983762
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.208309 electrons x Angstroem
Tr[quadrupol] -14348.343267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction -9.221940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12681E+01 rms(broyden)= 0.12679E+01
rms(prec ) = 0.14265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
2.0404 0.8105 0.8105 0.4949 0.4949 0.2841 0.2841 0.1235 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42911763
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404046.00408180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51228094
PAW double counting = 62608.34459315 -60988.06106198
entropy T*S EENTRO = -0.01142912
eigenvalues EBANDS = -2376.40694970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.48851335 eV
energy without entropy = -377.47708423 energy(sigma->0) = -377.48470364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.3502746E+01 (-0.8624350E-01)
number of electron 674.0000011 magnetization 50.8833038
augmentation part 200.8476326 magnetization 34.3900640
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.180878 electrons x Angstroem
Tr[quadrupol] -14349.057122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000957 eV
added-field ion interaction -3.150500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10935E+01 rms(broyden)= 0.10935E+01
rms(prec ) = 0.12718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.0918 0.9787 0.9787 0.6980 0.6980 0.6224 0.2745 0.2745 0.1235 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50086966
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404064.80692730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07613617
PAW double counting = 62688.99163376 -61069.20942103
entropy T*S EENTRO = -0.00109003
eigenvalues EBANDS = -2364.25147825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.99125950 eV
energy without entropy = -380.99016946 energy(sigma->0) = -380.99089615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4361342E+01 (-0.1667671E+00)
number of electron 674.0000011 magnetization 47.9322185
augmentation part 200.6037014 magnetization 32.3510322
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.035281 electrons x Angstroem
Tr[quadrupol] -14350.136696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -0.298722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10800E+01 rms(broyden)= 0.10800E+01
rms(prec ) = 0.11661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.1676 1.0386 1.0386 0.8734 0.7078 0.7078 0.2766 0.2766 0.1235 0.2005
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35356846
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404101.74799996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48671474
PAW double counting = 62744.29970951 -61124.64516192
entropy T*S EENTRO = 0.00441993
eigenvalues EBANDS = -2331.81287005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35260175 eV
energy without entropy = -385.35702168 energy(sigma->0) = -385.35407506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.3566478E+01 (-0.1084200E+00)
number of electron 674.0000011 magnetization 45.6864871
augmentation part 200.4243275 magnetization 30.5634377
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.019957 electrons x Angstroem
Tr[quadrupol] -14350.767826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.109429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74487E+00 rms(broyden)= 0.74484E+00
rms(prec ) = 0.79588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.8969 1.8969 0.8248 0.8248 0.6584 0.6584 0.5712 0.2750 0.2750 0.1235
0.1983 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76174496
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404128.24042537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.06500351
PAW double counting = 62743.04163093 -61123.08477918
entropy T*S EENTRO = -0.00233981
eigenvalues EBANDS = -2307.16893208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91907951 eV
energy without entropy = -388.91673970 energy(sigma->0) = -388.91829957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.3017361E+01 (-0.7156592E-01)
number of electron 674.0000011 magnetization 43.0285319
augmentation part 200.3869399 magnetization 28.4695662
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.007075 electrons x Angstroem
Tr[quadrupol] -14350.757351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.017685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64088E+00 rms(broyden)= 0.64087E+00
rms(prec ) = 0.69469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
2.1389 2.1389 0.8156 0.8156 0.7057 0.7057 0.6837 0.3945 0.2744 0.2744
0.1235 0.1990 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63464039
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404127.86531375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.20359360
PAW double counting = 62620.87751079 -60999.58307418
entropy T*S EENTRO = -0.00332598
eigenvalues EBANDS = -2309.90948936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.93644095 eV
energy without entropy = -391.93311497 energy(sigma->0) = -391.93533229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11480
total energy-change (2. order) :-0.3775338E+01 (-0.1005087E+00)
number of electron 674.0000011 magnetization 41.3252594
augmentation part 200.3397299 magnetization 27.9298114
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.002934 electrons x Angstroem
Tr[quadrupol] -14350.835208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59650E+00 rms(broyden)= 0.59648E+00
rms(prec ) = 0.62468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.1594 2.1594 0.8900 0.8900 0.7369 0.7369 0.5764 0.5764 0.2749 0.2749
0.1235 0.1985 0.2421 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66249990
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404128.41736147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.75022373
PAW double counting = 62508.60223035 -60885.98264240
entropy T*S EENTRO = -0.01906146
eigenvalues EBANDS = -2312.01668488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.71177870 eV
energy without entropy = -395.69271724 energy(sigma->0) = -395.70542488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.1830470E+01 (-0.3609705E-01)
number of electron 674.0000011 magnetization 40.0810689
augmentation part 200.3313345 magnetization 27.5201927
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008755 electrons x Angstroem
Tr[quadrupol] -14350.994132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.256970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56388E+00 rms(broyden)= 0.56388E+00
rms(prec ) = 0.57984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1358 2.1358 0.9844 0.9844 0.7485 0.7485 0.5915 0.5915 0.1235 0.2770
0.2770 0.2775 0.2775 0.1989 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39535537
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404130.69199277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.48219774
PAW double counting = 62484.44382598 -60861.48437327
entropy T*S EENTRO = -0.02289405
eigenvalues EBANDS = -2310.37338564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.54224911 eV
energy without entropy = -397.51935506 energy(sigma->0) = -397.53461776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.8798955E+00 (-0.1852482E-01)
number of electron 674.0000011 magnetization 35.6169914
augmentation part 200.3239826 magnetization 23.6358763
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.012730 electrons x Angstroem
Tr[quadrupol] -14351.162922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.563571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53961E+00 rms(broyden)= 0.53961E+00
rms(prec ) = 0.55549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.4261 2.4261 1.3669 1.3669 0.7216 0.7216 0.7114 0.6166 0.6166 0.3556
0.2750 0.2750 0.1235 0.2430 0.1988 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08875110
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404133.03512421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.92409184
PAW double counting = 62480.47380857 -60857.46423256
entropy T*S EENTRO = -0.02319763
eigenvalues EBANDS = -2308.09525929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.42214464 eV
energy without entropy = -398.39894701 energy(sigma->0) = -398.41441209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12955
total energy-change (2. order) :-0.3534905E+01 (-0.1339759E+00)
number of electron 674.0000011 magnetization 28.0799737
augmentation part 200.2686431 magnetization 17.7580278
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.038648 electrons x Angstroem
Tr[quadrupol] -14351.620727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -2.056876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54050E+00 rms(broyden)= 0.54049E+00
rms(prec ) = 0.56867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
4.5255 2.3435 1.4268 1.4268 0.8514 0.7298 0.7298 0.6150 0.6150 0.4392
0.2751 0.2751 0.1235 0.2815 0.2437 0.1989 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59540770
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404139.96834557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.46318865
PAW double counting = 62414.32966470 -60790.74736641
entropy T*S EENTRO = -0.00964232
eigenvalues EBANDS = -2301.32897408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.95704980 eV
energy without entropy = -401.94740748 energy(sigma->0) = -401.95383570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14180
total energy-change (2. order) :-0.4502405E+01 (-0.2678770E+00)
number of electron 674.0000011 magnetization 22.8174365
augmentation part 200.1116015 magnetization 15.0661992
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.089719 electrons x Angstroem
Tr[quadrupol] -14352.101243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -4.507303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62814E+00 rms(broyden)= 0.62813E+00
rms(prec ) = 0.69849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
6.9861 2.3029 1.5233 1.5233 0.8672 0.7473 0.7473 0.6098 0.6098 0.5341
0.1235 0.2751 0.2751 0.3257 0.2566 0.2367 0.1988 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14478844
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404144.29435884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37700881
PAW double counting = 62254.90808210 -60629.82327089
entropy T*S EENTRO = -0.01683051
eigenvalues EBANDS = -2297.46389165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.45945500 eV
energy without entropy = -406.44262448 energy(sigma->0) = -406.45384483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13090
total energy-change (2. order) :-0.1895871E+01 (-0.1124380E+00)
number of electron 674.0000010 magnetization 20.0143827
augmentation part 199.9925011 magnetization 14.4857505
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113952 electrons x Angstroem
Tr[quadrupol] -14352.449880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -4.704737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64076E+00 rms(broyden)= 0.64075E+00
rms(prec ) = 0.70405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
7.9007 2.3187 1.5808 1.5808 0.7535 0.7535 0.8284 0.6068 0.6068 0.5290
0.1235 0.2752 0.2752 0.3269 0.2913 0.2417 0.2103 0.1981 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94720991
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404143.39332619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.03618618
PAW double counting = 62162.40713470 -60536.58583047
entropy T*S EENTRO = -0.02756680
eigenvalues EBANDS = -2299.44815055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35532568 eV
energy without entropy = -408.32775889 energy(sigma->0) = -408.34613675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.7667733E+00 (-0.2489643E-01)
number of electron 674.0000011 magnetization 18.1646450
augmentation part 199.9577120 magnetization 13.9420446
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.126891 electrons x Angstroem
Tr[quadrupol] -14352.697621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -4.481733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59303E+00 rms(broyden)= 0.59303E+00
rms(prec ) = 0.63757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
8.2036 2.3304 1.6083 1.6083 0.7567 0.7567 0.8099 0.6140 0.6140 0.4974
0.1235 0.2754 0.2754 0.2730 0.2730 0.2490 0.2490 0.1964 0.1964 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17012301
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404138.32083024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30316988
PAW double counting = 62126.87241849 -60500.96990497
entropy T*S EENTRO = -0.02984041
eigenvalues EBANDS = -2304.85625227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12209898 eV
energy without entropy = -409.09225857 energy(sigma->0) = -409.11215218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.6949618E+00 (-0.8597040E-02)
number of electron 674.0000011 magnetization 15.8163121
augmentation part 199.9553265 magnetization 12.4609773
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.144835 electrons x Angstroem
Tr[quadrupol] -14352.734474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -4.683367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58710E+00 rms(broyden)= 0.58710E+00
rms(prec ) = 0.63143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
8.6276 2.3365 1.6525 1.6525 0.7607 0.7607 0.8149 0.6292 0.6292 0.5153
0.4105 0.4105 0.2751 0.2751 0.1235 0.3169 0.2602 0.2407 0.1987 0.2048
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96834631
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404132.23802411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59676707
PAW double counting = 62105.18345644 -60479.32962167
entropy T*S EENTRO = -0.02644032
eigenvalues EBANDS = -2310.68056201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81706075 eV
energy without entropy = -409.79062043 energy(sigma->0) = -409.80824731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.5374008E+00 (-0.8880975E-02)
number of electron 674.0000011 magnetization 8.6607581
augmentation part 199.9633152 magnetization 6.2551400
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.163373 electrons x Angstroem
Tr[quadrupol] -14352.680343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction -4.307947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57768E+00 rms(broyden)= 0.57767E+00
rms(prec ) = 0.62227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
10.6618 2.2504 1.8820 1.8820 0.8927 0.8927 0.8728 0.7530 0.7530 0.6339
0.6339 0.5626 0.3853 0.2751 0.2751 0.1235 0.3088 0.2475 0.2392 0.1990
0.2036 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34359917
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404124.28181208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01077723
PAW double counting = 62086.44763895 -60460.77432285
entropy T*S EENTRO = -0.01518161
eigenvalues EBANDS = -2318.79417787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35446153 eV
energy without entropy = -410.33927991 energy(sigma->0) = -410.34940099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13039
total energy-change (2. order) :-0.4264973E+00 (-0.3316381E-01)
number of electron 674.0000011 magnetization 5.0283688
augmentation part 200.0370529 magnetization 3.9083849
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.159656 electrons x Angstroem
Tr[quadrupol] -14352.648963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000746 eV
added-field ion interaction -2.780860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43107E+00 rms(broyden)= 0.43106E+00
rms(prec ) = 0.45747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
12.9384 2.2303 2.2303 2.0378 0.8895 0.8895 0.9042 0.7612 0.7612 0.6538
0.6538 0.5067 0.5067 0.2751 0.2751 0.1235 0.3432 0.2953 0.2447 0.2385
0.1989 0.2038 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87072143
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404101.01639358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27820897
PAW double counting = 62089.63840074 -60465.12262146
entropy T*S EENTRO = 0.00571770
eigenvalues EBANDS = -2342.14401014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78095881 eV
energy without entropy = -410.78667650 energy(sigma->0) = -410.78286470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.6202744E+00 (-0.1075142E-01)
number of electron 674.0000011 magnetization 5.1626172
augmentation part 200.1082015 magnetization 4.7982189
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.154304 electrons x Angstroem
Tr[quadrupol] -14352.524677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -1.766859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39322E+00 rms(broyden)= 0.39321E+00
rms(prec ) = 0.43202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
14.0211 2.3164 2.3164 1.9823 0.8295 0.8295 0.7611 0.7611 0.7983 0.7636
0.7636 0.5475 0.5475 0.3914 0.2751 0.2751 0.1235 0.3108 0.2437 0.2437
0.1990 0.2041 0.2111 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88477140
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404079.75134274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31058791
PAW double counting = 62147.83879470 -60524.82595799
entropy T*S EENTRO = 0.00455683
eigenvalues EBANDS = -2362.57166086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40123320 eV
energy without entropy = -411.40579003 energy(sigma->0) = -411.40275215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.8017628E+00 (-0.4721114E-02)
number of electron 674.0000011 magnetization 4.4330537
augmentation part 200.1209193 magnetization 3.9503410
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.149248 electrons x Angstroem
Tr[quadrupol] -14352.139483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -2.599581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29438E+00 rms(broyden)= 0.29438E+00
rms(prec ) = 0.31998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
16.8892 2.3284 2.3284 2.0067 1.0271 1.0271 0.9344 0.9344 0.7305 0.7305
0.5929 0.5929 0.6380 0.5379 0.3531 0.2751 0.2751 0.1235 0.3010 0.2486
0.2380 0.1989 0.2038 0.1667 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.05209480
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404069.62878975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37533559
PAW double counting = 62183.15769336 -60560.75705465
entropy T*S EENTRO = 0.00254475
eigenvalues EBANDS = -2371.11383765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20299602 eV
energy without entropy = -412.20554078 energy(sigma->0) = -412.20384427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.9817458E+00 (-0.6795827E-02)
number of electron 674.0000011 magnetization 2.5810344
augmentation part 200.1723677 magnetization 2.1348044
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.123571 electrons x Angstroem
Tr[quadrupol] -14351.467039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -6.576652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26170E+00 rms(broyden)= 0.26169E+00
rms(prec ) = 0.28810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
21.1333 2.2915 2.2915 2.0229 1.3339 1.3339 0.9954 0.9954 0.7353 0.7353
0.6117 0.6117 0.6222 0.6222 0.3812 0.2751 0.2751 0.1235 0.3118 0.2770
0.2468 0.2384 0.1989 0.2038 0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07522855
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404048.29573052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21789731
PAW double counting = 62190.42314353 -60568.48657285
entropy T*S EENTRO = 0.00195424
eigenvalues EBANDS = -2387.82967964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18474184 eV
energy without entropy = -413.18669608 energy(sigma->0) = -413.18539326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.8574726E+00 (-0.9037848E-02)
number of electron 674.0000011 magnetization 3.1500334
augmentation part 200.2518383 magnetization 2.9625292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.102647 electrons x Angstroem
Tr[quadrupol] -14350.779029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction -3.319202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18717E+00 rms(broyden)= 0.18717E+00
rms(prec ) = 0.22541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
21.5645 2.4876 2.4876 1.7591 1.5369 1.5369 0.9499 0.9499 0.7426 0.7426
0.6260 0.6260 0.6331 0.6331 0.4662 0.3599 0.2751 0.2751 0.1235 0.3097
0.2587 0.2475 0.2376 0.1989 0.2038 0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33281666
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404014.33062607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07705375
PAW double counting = 62199.22246730 -60577.87206167
entropy T*S EENTRO = 0.00085564
eigenvalues EBANDS = -2424.18173765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04221449 eV
energy without entropy = -414.04307014 energy(sigma->0) = -414.04249971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.3860805E+00 (-0.2347198E-02)
number of electron 674.0000011 magnetization 3.3083208
augmentation part 200.2423769 magnetization 2.9629124
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.095677 electrons x Angstroem
Tr[quadrupol] -14350.400369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction -1.666481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15610E+00 rms(broyden)= 0.15610E+00
rms(prec ) = 0.18071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
21.8241 2.5914 2.5914 1.6832 1.6832 1.4752 0.9168 0.9168 0.7530 0.7530
0.6456 0.6456 0.6220 0.6220 0.4976 0.3961 0.2751 0.2751 0.3402 0.1235
0.2910 0.2543 0.2376 0.2376 0.1989 0.2038 0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98557828
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -404003.82765264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67556400
PAW double counting = 62229.19242830 -60608.04288299
entropy T*S EENTRO = 0.00055845
eigenvalues EBANDS = -2436.12090590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42829496 eV
energy without entropy = -414.42885341 energy(sigma->0) = -414.42848111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.1366427E+00 (-0.9663119E-03)
number of electron 674.0000011 magnetization 2.9057372
augmentation part 200.2449858 magnetization 2.5248484
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.062321 electrons x Angstroem
Tr[quadrupol] -14349.984945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.944949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15523E+00 rms(broyden)= 0.15523E+00
rms(prec ) = 0.18031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
22.4299 2.6524 2.6524 1.7499 1.7499 1.3496 0.8981 0.8981 0.7631 0.7631
0.7379 0.7379 0.5702 0.5702 0.5734 0.5734 0.3617 0.2751 0.2751 0.1235
0.3030 0.2634 0.2415 0.2415 0.2039 0.1989 0.1951 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70726462
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403995.40539432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52660759
PAW double counting = 62244.19674566 -60623.15551374
entropy T*S EENTRO = 0.00136794
eigenvalues EBANDS = -2443.14503290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56493761 eV
energy without entropy = -414.56630555 energy(sigma->0) = -414.56539359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.1810056E-01 (-0.6145530E-03)
number of electron 674.0000011 magnetization 1.7950983
augmentation part 200.2568862 magnetization 1.4748401
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035524 electrons x Angstroem
Tr[quadrupol] -14349.560029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.208636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13750E+00 rms(broyden)= 0.13750E+00
rms(prec ) = 0.15797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.2146 2.6770 2.6770 1.7590 1.7590 1.3543 0.9398 0.9398 0.9052 0.9052
0.7433 0.7433 0.5837 0.5837 0.5897 0.5897 0.3686 0.2751 0.2751 0.1235
0.3088 0.3088 0.2523 0.2484 0.2380 0.1989 0.2038 0.1667 0.1667 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44365431
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403982.55626057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46273117
PAW double counting = 62250.95267442 -60630.02285753
entropy T*S EENTRO = -0.00005993
eigenvalues EBANDS = -2456.57193758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58303817 eV
energy without entropy = -414.58297824 energy(sigma->0) = -414.58301820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.6500288E-01 (-0.1005532E-02)
number of electron 674.0000011 magnetization 1.2548739
augmentation part 200.2829137 magnetization 1.1326903
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.017087 electrons x Angstroem
Tr[quadrupol] -14348.894935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.113294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99977E-01 rms(broyden)= 0.99975E-01
rms(prec ) = 0.10951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
23.4643 2.7534 2.7534 1.7389 1.7389 1.4275 0.9623 0.9623 0.9754 0.9754
0.7367 0.7367 0.5934 0.5934 0.5710 0.5710 0.4775 0.3726 0.2751 0.2751
0.1235 0.3159 0.2788 0.2542 0.2402 0.2402 0.1989 0.2038 0.1665 0.1665
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53902423
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403960.93334564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31205660
PAW double counting = 62248.74275628 -60627.89153178
entropy T*S EENTRO = -0.00157900
eigenvalues EBANDS = -2479.12443929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64804106 eV
energy without entropy = -414.64646206 energy(sigma->0) = -414.64751473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.1217205E+00 (-0.3784100E-03)
number of electron 674.0000011 magnetization 1.2626432
augmentation part 200.2901730 magnetization 1.2349024
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.006655 electrons x Angstroem
Tr[quadrupol] -14348.534135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.433584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84777E-01 rms(broyden)= 0.84777E-01
rms(prec ) = 0.92557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
23.4783 2.8484 2.8484 1.7332 1.7332 1.4221 0.9848 0.9848 1.0609 1.0609
0.7403 0.7403 0.6213 0.6213 0.5438 0.5438 0.5742 0.5514 0.3644 0.2751
0.2751 0.1235 0.3069 0.2809 0.2504 0.2425 0.2391 0.1989 0.2038 0.1665
0.1665 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21874221
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403949.67978009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16054999
PAW double counting = 62247.07558648 -60626.17027069
entropy T*S EENTRO = -0.00158448
eigenvalues EBANDS = -2491.08202252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76976156 eV
energy without entropy = -414.76817708 energy(sigma->0) = -414.76923340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.6706766E-01 (-0.2256939E-03)
number of electron 674.0000011 magnetization 1.1274748
augmentation part 200.2830858 magnetization 1.0820329
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.003349 electrons x Angstroem
Tr[quadrupol] -14348.238073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.218206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76838E-01 rms(broyden)= 0.76837E-01
rms(prec ) = 0.84380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
23.7235 2.9020 2.9020 1.8455 1.8455 1.4681 1.1905 1.1905 0.9828 0.9828
0.7487 0.7487 0.7095 0.7095 0.6082 0.6082 0.5874 0.5874 0.3706 0.2751
0.2751 0.1235 0.3168 0.3117 0.2694 0.2514 0.2396 0.2396 0.1989 0.2038
0.1665 0.1665 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87053307
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403941.99164516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10620249
PAW double counting = 62250.21602857 -60629.19407645
entropy T*S EENTRO = -0.00140222
eigenvalues EBANDS = -2499.55148706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83682922 eV
energy without entropy = -414.83542700 energy(sigma->0) = -414.83636181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.5345594E-01 (-0.4751552E-03)
number of electron 674.0000011 magnetization 0.7816714
augmentation part 200.2800867 magnetization 0.7322084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.016166 electrons x Angstroem
Tr[quadrupol] -14347.689230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.005084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72393E-01 rms(broyden)= 0.72391E-01
rms(prec ) = 0.78067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
23.9504 3.5072 2.3556 2.0128 2.0128 1.7728 0.9771 0.9771 1.1206 1.1206
0.7479 0.7479 0.8153 0.8153 0.6032 0.6032 0.5871 0.5871 0.3802 0.2751
0.2751 0.3555 0.1235 0.3099 0.2764 0.2507 0.2401 0.2401 0.1989 0.2038
0.2027 0.1665 0.1665 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65740303
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403927.11973845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06076356
PAW double counting = 62250.48611583 -60629.30182473
entropy T*S EENTRO = -0.00094749
eigenvalues EBANDS = -2515.38107444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89028515 eV
energy without entropy = -414.88933766 energy(sigma->0) = -414.88996932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.7654989E-01 (-0.3838567E-03)
number of electron 674.0000011 magnetization 0.4523449
augmentation part 200.2821396 magnetization 0.4437505
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.025762 electrons x Angstroem
Tr[quadrupol] -14347.189785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.447938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49197E-01 rms(broyden)= 0.49195E-01
rms(prec ) = 0.51725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
24.0821 3.6128 2.2458 2.2458 2.1521 2.1521 1.1651 1.1651 0.9737 0.9737
0.9039 0.9039 0.7455 0.7455 0.6073 0.6073 0.5732 0.5732 0.5480 0.3750
0.2751 0.2751 0.1235 0.3348 0.3083 0.2743 0.2504 0.2401 0.2401 0.1989
0.2038 0.1665 0.1665 0.1690 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10024607
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403912.79418749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97599359
PAW double counting = 62247.04577424 -60625.72018532
entropy T*S EENTRO = -0.00083691
eigenvalues EBANDS = -2530.28265677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96683504 eV
energy without entropy = -414.96599814 energy(sigma->0) = -414.96655608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11591
total energy-change (2. order) :-0.9725036E-01 (-0.4350554E-03)
number of electron 674.0000011 magnetization 0.3404016
augmentation part 200.2840837 magnetization 0.3658622
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.031161 electrons x Angstroem
Tr[quadrupol] -14346.830214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.658422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40093E-01 rms(broyden)= 0.40092E-01
rms(prec ) = 0.41883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
24.0126 4.0145 2.9183 2.1502 2.1502 2.0540 1.2842 1.2842 0.9719 0.9719
0.9837 0.7455 0.7455 0.7653 0.7072 0.6090 0.6090 0.5968 0.5968 0.4077
0.3680 0.2751 0.2751 0.1235 0.3160 0.3066 0.2716 0.2500 0.2400 0.2400
0.1989 0.2038 0.1665 0.1665 0.1686 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31072121
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403902.14349353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87320509
PAW double counting = 62241.94048327 -60620.47747798
entropy T*S EENTRO = -0.00036527
eigenvalues EBANDS = -2541.27617573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06408541 eV
energy without entropy = -415.06372014 energy(sigma->0) = -415.06396365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12137
total energy-change (2. order) :-0.7694746E-01 (-0.6102902E-03)
number of electron 674.0000011 magnetization 0.2831425
augmentation part 200.2791177 magnetization 0.2921771
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.024780 electrons x Angstroem
Tr[quadrupol] -14346.452776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.170946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36125E-01 rms(broyden)= 0.36124E-01
rms(prec ) = 0.38602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
23.9633 5.7142 2.6879 2.3632 2.3632 1.8207 1.8207 0.9750 0.9750 1.0602
1.0602 0.7460 0.7460 0.8103 0.8103 0.6038 0.6038 0.5759 0.5759 0.5733
0.3778 0.2751 0.2751 0.3435 0.1235 0.3082 0.2803 0.2650 0.2505 0.2399
0.2399 0.1989 0.2038 0.1665 0.1665 0.1683 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82325535
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403892.57647696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80531410
PAW double counting = 62241.22608356 -60619.64056957
entropy T*S EENTRO = -0.00002786
eigenvalues EBANDS = -2550.48762903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14103286 eV
energy without entropy = -415.14100501 energy(sigma->0) = -415.14102358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.8670417E-01 (-0.6587662E-03)
number of electron 674.0000011 magnetization 0.1063026
augmentation part 200.2754467 magnetization 0.0982523
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.010859 electrons x Angstroem
Tr[quadrupol] -14346.154781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.448334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39533E-01 rms(broyden)= 0.39532E-01
rms(prec ) = 0.47539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
24.0813 7.0966 2.6797 2.6797 2.5539 1.8215 1.8215 0.9744 0.9744 1.0866
1.0866 0.7458 0.7458 0.8392 0.8392 0.6047 0.6047 0.6154 0.5972 0.5972
0.4136 0.3673 0.2751 0.2751 0.1235 0.3269 0.3081 0.2753 0.2540 0.2486
0.2399 0.2399 0.1989 0.2038 0.1665 0.1665 0.1684 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10065798
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403885.32481170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71375081
PAW double counting = 62245.71146284 -60624.14468209
entropy T*S EENTRO = -0.00013802
eigenvalues EBANDS = -2556.99299438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22773703 eV
energy without entropy = -415.22759901 energy(sigma->0) = -415.22769102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.9431434E-01 (-0.5418297E-03)
number of electron 674.0000011 magnetization 0.0814577
augmentation part 200.2779869 magnetization 0.0945431
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004310 electrons x Angstroem
Tr[quadrupol] -14346.036203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.165081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30073E-01 rms(broyden)= 0.30072E-01
rms(prec ) = 0.37443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
23.9860 8.0957 2.8160 2.6597 2.6597 1.9018 1.9018 1.2016 1.2016 0.9727
0.9727 0.7455 0.7455 0.8703 0.8703 0.7452 0.6077 0.6077 0.5926 0.5685
0.5685 0.3838 0.2751 0.2751 0.3616 0.1235 0.3256 0.3072 0.2739 0.2396
0.2396 0.2489 0.2482 0.1989 0.2038 0.1665 0.1665 0.1684 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48724554
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403881.77627635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59396518
PAW double counting = 62248.17826343 -60626.71419469
entropy T*S EENTRO = -0.00015773
eigenvalues EBANDS = -2559.79991429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32205137 eV
energy without entropy = -415.32189364 energy(sigma->0) = -415.32199880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.6396914E-01 (-0.3476984E-03)
number of electron 674.0000011 magnetization 0.0983255
augmentation part 200.2780540 magnetization 0.1092595
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.017362 electrons x Angstroem
Tr[quadrupol] -14346.066849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.665008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17211E-01 rms(broyden)= 0.17210E-01
rms(prec ) = 0.18958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
23.8666 8.7682 2.8371 2.5785 2.5785 1.9562 1.9562 1.3742 1.3742 0.9741
0.9741 0.9259 0.9259 0.7455 0.7455 0.7134 0.6062 0.6062 0.6047 0.6047
0.5987 0.4340 0.3693 0.3693 0.2751 0.2751 0.1235 0.3177 0.3083 0.2734
0.2499 0.2396 0.2396 0.2468 0.1989 0.2038 0.1665 0.1665 0.1684 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98730998
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403882.63648499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52222318
PAW double counting = 62247.58814056 -60626.18844979
entropy T*S EENTRO = -0.00029069
eigenvalues EBANDS = -2558.36748629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38602051 eV
energy without entropy = -415.38572982 energy(sigma->0) = -415.38592362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.4873036E-01 (-0.1914183E-03)
number of electron 674.0000011 magnetization -0.0208093
augmentation part 200.2758075 magnetization -0.0194162
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.030529 electrons x Angstroem
Tr[quadrupol] -14346.082196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.078279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12769E-01 rms(broyden)= 0.12768E-01
rms(prec ) = 0.15212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
24.0069 9.8787 3.0141 3.0141 2.0847 2.0847 1.9025 1.9025 1.2722 0.9737
0.9737 1.0001 1.0001 0.7455 0.7455 0.7135 0.7135 0.6059 0.6059 0.6199
0.5837 0.5837 0.3962 0.3705 0.2751 0.2751 0.1235 0.3357 0.3102 0.3030
0.2735 0.2396 0.2396 0.2495 0.2472 0.1989 0.2038 0.1665 0.1665 0.1684
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57402068
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403883.29130736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47932819
PAW double counting = 62244.17258508 -60622.77211126
entropy T*S EENTRO = -0.00044728
eigenvalues EBANDS = -2557.30583646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43475087 eV
energy without entropy = -415.43430359 energy(sigma->0) = -415.43460178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.4869944E-01 (-0.1269032E-03)
number of electron 674.0000011 magnetization -0.1177266
augmentation part 200.2756867 magnetization -0.0986048
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.039357 electrons x Angstroem
Tr[quadrupol] -14346.057398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -1.390057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13092E-01 rms(broyden)= 0.13092E-01
rms(prec ) = 0.17433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
24.2543 10.7824 3.2911 3.2911 2.1023 2.1023 1.8552 1.8552 0.9739 0.9739
1.1535 1.0434 1.0434 0.7456 0.7456 0.8186 0.8186 0.6056 0.6056 0.6397
0.5836 0.5836 0.5185 0.1235 0.2751 0.2751 0.3837 0.3634 0.3266 0.3071
0.2901 0.2730 0.1989 0.2038 0.2396 0.2396 0.2498 0.2466 0.1665 0.1665
0.1684 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26222437
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403882.66282310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43236468
PAW double counting = 62239.31837990 -60617.88939538
entropy T*S EENTRO = -0.00048128
eigenvalues EBANDS = -2557.65273706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48345032 eV
energy without entropy = -415.48296904 energy(sigma->0) = -415.48328989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.2164403E-01 (-0.4601457E-04)
number of electron 674.0000011 magnetization -0.1107539
augmentation part 200.2761504 magnetization -0.0754318
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.045686 electrons x Angstroem
Tr[quadrupol] -14346.090503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.477289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92061E-02 rms(broyden)= 0.92058E-02
rms(prec ) = 0.10969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
24.2831 11.4005 3.3379 3.3379 2.2217 2.2217 1.7991 1.7991 0.9742 0.9742
1.0967 1.0967 0.9754 0.9754 0.9639 0.7456 0.7456 0.6060 0.6060 0.6947
0.5917 0.5917 0.5809 0.1235 0.2751 0.2751 0.3911 0.3664 0.3425 0.3106
0.3106 0.1989 0.2038 0.2733 0.2646 0.2396 0.2396 0.2498 0.2463 0.1665
0.1665 0.1699 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17497672
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403883.24458862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40947620
PAW double counting = 62237.29057914 -60615.85376687
entropy T*S EENTRO = -0.00042934
eigenvalues EBANDS = -2556.99035911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50509435 eV
energy without entropy = -415.50466501 energy(sigma->0) = -415.50495123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9896
total energy-change (2. order) :-0.1151627E-01 (-0.1794360E-04)
number of electron 674.0000011 magnetization -0.0590372
augmentation part 200.2751169 magnetization -0.0278953
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.050393 electrons x Angstroem
Tr[quadrupol] -14346.132757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -1.479141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64752E-02 rms(broyden)= 0.64750E-02
rms(prec ) = 0.66855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
24.1821 11.6488 3.3134 3.3134 2.3412 2.3412 1.7929 1.7929 1.3298 0.9738
0.9738 1.1368 1.1368 0.7456 0.7456 0.8811 0.8811 0.6060 0.6060 0.6662
0.6056 0.6056 0.5831 0.1235 0.4186 0.4057 0.2751 0.2751 0.3701 0.3333
0.3120 0.3045 0.1989 0.2038 0.2738 0.2396 0.2396 0.2539 0.2500 0.2463
0.1665 0.1665 0.1699 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17311164
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403884.41276390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40378907
PAW double counting = 62237.00619596 -60615.55418932
entropy T*S EENTRO = -0.00036373
eigenvalues EBANDS = -2555.84140786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51661062 eV
energy without entropy = -415.51624689 energy(sigma->0) = -415.51648937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9038
total energy-change (2. order) :-0.6086125E-02 (-0.8063975E-05)
number of electron 674.0000011 magnetization -0.0120380
augmentation part 200.2739869 magnetization 0.0069148
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.053298 electrons x Angstroem
Tr[quadrupol] -14346.149964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -1.564420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45500E-02 rms(broyden)= 0.45498E-02
rms(prec ) = 0.49598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
24.1628 11.8274 2.7532 2.7532 1.9989 1.9989 1.8394 1.4328 0.9710 0.9710
1.0091 1.0091 0.8738 0.8738 0.6463 0.6463 0.6143 0.6143 0.5442 0.5442
0.4263 0.3756 0.3677 0.3268 0.3075 0.3008 0.1659 0.1659 0.1682 0.1682
0.1693 0.1942 0.2038 0.2752 0.2447 0.2447 0.2400 0.2512 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08782391
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403885.26580394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40537973
PAW double counting = 62237.51167715 -60616.04627587
entropy T*S EENTRO = -0.00035413
eigenvalues EBANDS = -2554.92416113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52269674 eV
energy without entropy = -415.52234261 energy(sigma->0) = -415.52257870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8574
total energy-change (2. order) :-0.3843521E-02 (-0.6156924E-05)
number of electron 674.0000011 magnetization -0.0203485
augmentation part 200.2737423 magnetization -0.0124446
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.056475 electrons x Angstroem
Tr[quadrupol] -14346.177780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -1.489177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36636E-02 rms(broyden)= 0.36634E-02
rms(prec ) = 0.46554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
24.1878 11.9740 2.8261 2.8261 2.0132 2.0132 1.7588 1.7588 0.9739 0.9739
1.0033 1.0033 0.9558 0.9558 0.6797 0.6797 0.6189 0.6189 0.5652 0.5652
0.4287 0.3820 0.3820 0.3509 0.3223 0.1662 0.1662 0.1716 0.1716 0.1693
0.1909 0.3084 0.2929 0.2038 0.2755 0.2408 0.2408 0.2399 0.2459 0.2459
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16305640
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403886.10165513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40607641
PAW double counting = 62237.82130716 -60616.35431949
entropy T*S EENTRO = -0.00036520
eigenvalues EBANDS = -2554.16965796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52654026 eV
energy without entropy = -415.52617507 energy(sigma->0) = -415.52641853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8010
total energy-change (2. order) :-0.2002562E-02 (-0.3692165E-05)
number of electron 674.0000011 magnetization -0.0260063
augmentation part 200.2743137 magnetization -0.0175720
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.058190 electrons x Angstroem
Tr[quadrupol] -14346.206894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.187157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22998E-02 rms(broyden)= 0.22995E-02
rms(prec ) = 0.24331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
24.2012 12.0288 2.9292 2.9292 2.0180 2.0180 1.8699 1.8699 1.1528 1.1528
0.9798 0.9798 0.9745 0.9745 0.6838 0.6160 0.6160 0.6186 0.6186 0.5555
0.5555 0.4252 0.3840 0.3677 0.3318 0.1623 0.1657 0.1675 0.1675 0.1696
0.1945 0.3132 0.3077 0.2038 0.2810 0.2755 0.2459 0.2459 0.2417 0.2436
0.2436 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46507110
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403886.52726835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40409835
PAW double counting = 62238.01697516 -60616.55343663
entropy T*S EENTRO = -0.00036306
eigenvalues EBANDS = -2554.04263693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52854282 eV
energy without entropy = -415.52817976 energy(sigma->0) = -415.52842180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7222
total energy-change (2. order) :-0.7653588E-03 (-0.1740454E-05)
number of electron 674.0000011 magnetization -0.0143592
augmentation part 200.2746801 magnetization -0.0053011
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.060784 electrons x Angstroem
Tr[quadrupol] -14346.104204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.416361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19964E-02 rms(broyden)= 0.19961E-02
rms(prec ) = 0.21767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
24.1771 12.1059 3.0731 3.0731 2.0089 2.0089 1.9371 1.9371 1.2963 1.2963
0.9802 0.9802 0.9808 0.9808 0.7623 0.6528 0.6528 0.5907 0.5907 0.5562
0.5562 0.4771 0.4246 0.3801 0.3671 0.1688 0.1688 0.1659 0.1659 0.1694
0.1924 0.3264 0.3080 0.3080 0.2038 0.2763 0.2755 0.2455 0.2455 0.2410
0.2439 0.2439 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23585803
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403886.86069353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40352002
PAW double counting = 62237.92468777 -60616.46373031
entropy T*S EENTRO = -0.00037446
eigenvalues EBANDS = -2551.47759323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52930818 eV
energy without entropy = -415.52893372 energy(sigma->0) = -415.52918336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6807
total energy-change (2. order) :-0.3720668E-03 (-0.1034324E-05)
number of electron 674.0000011 magnetization -0.0043176
augmentation part 200.2744835 magnetization 0.0018606
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.063124 electrons x Angstroem
Tr[quadrupol] -14346.054333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -4.677931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16217E-02 rms(broyden)= 0.16214E-02
rms(prec ) = 0.20910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
24.1614 12.2185 3.6228 2.9183 2.2650 1.9968 1.9968 1.7997 1.4004 1.4004
0.9820 0.9820 0.9884 0.9884 0.8778 0.6701 0.6701 0.5934 0.5934 0.6143
0.5757 0.5757 0.4282 0.3787 0.3787 0.3463 0.3253 0.1706 0.1706 0.1663
0.1663 0.1693 0.1890 0.3075 0.2038 0.3013 0.2754 0.2699 0.2446 0.2446
0.2410 0.2438 0.2438 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97427955
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.26959882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40472286
PAW double counting = 62237.94195706 -60616.48209060
entropy T*S EENTRO = -0.00038101
eigenvalues EBANDS = -2549.80758683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52968025 eV
energy without entropy = -415.52929924 energy(sigma->0) = -415.52955325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.3415182E-03 (-0.8173449E-06)
number of electron 674.0000011 magnetization -0.0048038
augmentation part 200.2741959 magnetization -0.0013726
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.064073 electrons x Angstroem
Tr[quadrupol] -14346.030442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -5.321727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81890E-03 rms(broyden)= 0.81827E-03
rms(prec ) = 0.87461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
19.9728 12.0851 3.5785 2.3005 2.1676 2.1676 1.5435 1.5435 1.0857 1.0857
0.8859 0.8859 0.8395 0.8395 0.6817 0.6352 0.6200 0.5034 0.5034 0.5089
0.1062 0.4087 0.3848 0.3685 0.1665 0.1665 0.1682 0.1697 0.2039 0.3403
0.3254 0.3115 0.2959 0.2755 0.2654 0.2554 0.2333 0.2474 0.2397 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33047971
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.56296755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40583914
PAW double counting = 62238.03376816 -60616.57358024
entropy T*S EENTRO = -0.00038295
eigenvalues EBANDS = -2548.87219557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53002177 eV
energy without entropy = -415.52963882 energy(sigma->0) = -415.52989412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5366
total energy-change (2. order) :-0.1713308E-03 (-0.3202086E-06)
number of electron 674.0000011 magnetization -0.0083241
augmentation part 200.2741968 magnetization -0.0051354
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.064308 electrons x Angstroem
Tr[quadrupol] -14346.023104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -5.533141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94568E-03 rms(broyden)= 0.94515E-03
rms(prec ) = 0.11517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
19.9113 12.0826 3.7255 2.4410 2.1096 2.1096 1.6814 1.5335 1.1927 1.1927
0.8770 0.8770 0.8540 0.8540 0.6575 0.6575 0.6078 0.5657 0.5657 0.4872
0.0890 0.4038 0.3842 0.3696 0.3627 0.1665 0.1665 0.1698 0.1682 0.2039
0.3265 0.3110 0.3044 0.2806 0.2739 0.2326 0.2603 0.2517 0.2474 0.2398
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11906545
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.72519737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40627765
PAW double counting = 62238.08646339 -60616.62668246
entropy T*S EENTRO = -0.00037652
eigenvalues EBANDS = -2548.49876078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53019310 eV
energy without entropy = -415.52981658 energy(sigma->0) = -415.53006759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3998
total energy-change (2. order) :-0.1639954E-03 (-0.1125769E-06)
number of electron 674.0000011 magnetization -0.0091421
augmentation part 200.2742339 magnetization -0.0052946
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.064362 electrons x Angstroem
Tr[quadrupol] -14346.031619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -5.345794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80175E-03 rms(broyden)= 0.80116E-03
rms(prec ) = 0.90990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
19.9941 12.0665 3.9430 2.5296 2.1765 2.1765 1.8515 1.4226 1.2367 1.2367
0.9086 0.9086 0.9091 0.9091 0.6712 0.6712 0.6103 0.5834 0.5834 0.5367
0.0954 0.4327 0.3876 0.3876 0.3682 0.3529 0.1664 0.1664 0.1698 0.1683
0.3264 0.2038 0.3110 0.3022 0.2766 0.2766 0.2310 0.2594 0.2534 0.2475
0.2399 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30641239
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.78554670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40608879
PAW double counting = 62238.01977376 -60616.56064349
entropy T*S EENTRO = -0.00037766
eigenvalues EBANDS = -2548.62508172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53035709 eV
energy without entropy = -415.52997943 energy(sigma->0) = -415.53023121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3757
total energy-change (2. order) :-0.2110586E-03 (-0.7018846E-07)
number of electron 674.0000011 magnetization -0.0044246
augmentation part 200.2742492 magnetization -0.0006852
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.064523 electrons x Angstroem
Tr[quadrupol] -14346.029059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -5.359157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69276E-03 rms(broyden)= 0.69207E-03
rms(prec ) = 0.71295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
19.9310 12.0797 4.1772 2.5254 2.2351 2.2351 2.0418 1.4065 1.2344 1.2344
0.9475 0.9475 0.9144 0.9144 0.7094 0.6615 0.6615 0.6188 0.6188 0.5963
0.5128 0.0912 0.4095 0.3866 0.3728 0.3728 0.1664 0.1664 0.1697 0.1682
0.2038 0.3303 0.3215 0.3108 0.2979 0.2275 0.2750 0.2739 0.2581 0.2398
0.2500 0.2433 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29304818
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.84128330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40598980
PAW double counting = 62237.99503462 -60616.53638033
entropy T*S EENTRO = -0.00037998
eigenvalues EBANDS = -2548.55561469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53056815 eV
energy without entropy = -415.53018817 energy(sigma->0) = -415.53044149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.2038649E-03 (-0.1386785E-06)
number of electron 674.0000011 magnetization -0.0006627
augmentation part 200.2741431 magnetization 0.0016069
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.064668 electrons x Angstroem
Tr[quadrupol] -14346.037036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -5.178267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50027E-03 rms(broyden)= 0.49932E-03
rms(prec ) = 0.55847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
19.9079 12.0824 4.6607 2.7261 2.3097 2.3097 1.9145 1.6364 1.2768 1.2768
0.9259 0.9259 1.0309 0.9063 0.9063 0.6745 0.6745 0.6117 0.6117 0.5909
0.5644 0.0893 0.4513 0.3964 0.3883 0.3733 0.3605 0.1664 0.1664 0.1697
0.1682 0.2038 0.3290 0.3182 0.3086 0.2259 0.2938 0.2754 0.2728 0.2578
0.2400 0.2489 0.2471 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47393820
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403887.96452244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40628697
PAW double counting = 62238.02757102 -60616.56914724
entropy T*S EENTRO = -0.00038282
eigenvalues EBANDS = -2548.61353325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53077202 eV
energy without entropy = -415.53038919 energy(sigma->0) = -415.53064441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4403
total energy-change (2. order) :-0.2041962E-03 (-0.1122717E-06)
number of electron 674.0000011 magnetization -0.0002370
augmentation part 200.2740497 magnetization 0.0008812
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.064712 electrons x Angstroem
Tr[quadrupol] -14346.054598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -4.795569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30168E-03 rms(broyden)= 0.30012E-03
rms(prec ) = 0.34868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
12.4018 11.7452 4.5810 2.9541 2.3218 1.7836 1.7836 1.1148 1.1148 1.2041
0.9941 0.8398 0.8398 0.8062 0.6582 0.6582 0.6263 0.6263 0.5149 0.5149
0.0716 0.4669 0.3777 0.3777 0.3564 0.1664 0.1664 0.1695 0.1681 0.3286
0.3110 0.2242 0.2924 0.2924 0.2691 0.2691 0.2367 0.2531 0.2480 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85663554
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.07463978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40652840
PAW double counting = 62238.04779945 -60616.58929064
entropy T*S EENTRO = -0.00038474
eigenvalues EBANDS = -2548.88664198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53097621 eV
energy without entropy = -415.53059147 energy(sigma->0) = -415.53084797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4037
total energy-change (2. order) :-0.2382111E-03 (-0.9376825E-07)
number of electron 674.0000011 magnetization -0.0018079
augmentation part 200.2740448 magnetization -0.0010417
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.063556 electrons x Angstroem
Tr[quadrupol] -14346.206058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -1.675891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83355E-03 rms(broyden)= 0.83294E-03
rms(prec ) = 0.12078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
12.4665 11.6379 4.8306 3.3323 2.2803 1.8282 1.8282 1.1377 1.1377 1.2355
1.1270 1.0267 0.8176 0.8176 0.6649 0.6649 0.6401 0.6401 0.0424 0.5569
0.5170 0.5170 0.4722 0.3813 0.3813 0.1663 0.1663 0.1695 0.1681 0.3555
0.3262 0.2244 0.3117 0.2927 0.2927 0.2693 0.2693 0.2368 0.2426 0.2507
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97631837
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.12379219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40653573
PAW double counting = 62238.03879122 -60616.58002210
entropy T*S EENTRO = -0.00037913
eigenvalues EBANDS = -2551.95768387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53121442 eV
energy without entropy = -415.53083530 energy(sigma->0) = -415.53108805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2876
total energy-change (2. order) :-0.1125563E-03 (-0.2567040E-07)
number of electron 674.0000011 magnetization -0.0040355
augmentation part 200.2740584 magnetization -0.0030143
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.063381 electrons x Angstroem
Tr[quadrupol] -14346.271558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -0.347536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45957E-03 rms(broyden)= 0.45854E-03
rms(prec ) = 0.64977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
12.4483 11.4679 5.8193 3.6297 2.2636 1.9154 1.9154 1.4007 1.1104 1.1104
1.2222 1.0778 0.8299 0.8299 0.6922 0.6922 0.6395 0.6395 0.0400 0.6064
0.5135 0.5135 0.4726 0.4644 0.3810 0.3810 0.3554 0.1663 0.1663 0.1695
0.1681 0.3278 0.2230 0.3103 0.2915 0.2944 0.2686 0.2686 0.2366 0.2426
0.2512 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30467392
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.10098954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40630192
PAW double counting = 62237.99882662 -60616.53991383
entropy T*S EENTRO = -0.00038068
eigenvalues EBANDS = -2553.30886293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53132698 eV
energy without entropy = -415.53094630 energy(sigma->0) = -415.53120009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4303
total energy-change (2. order) :-0.1481278E-03 (-0.1368459E-06)
number of electron 674.0000011 magnetization -0.0030804
augmentation part 200.2740665 magnetization -0.0017622
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.064099 electrons x Angstroem
Tr[quadrupol] -14346.289403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction 0.031025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74648E-03 rms(broyden)= 0.74578E-03
rms(prec ) = 0.10817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
12.5229 11.5862 6.2676 3.6267 2.2050 2.0001 2.0001 1.4014 1.1928 1.1928
0.8889 0.8889 0.9407 0.9407 0.8830 0.8830 0.0199 0.6165 0.6165 0.5602
0.5602 0.5160 0.5160 0.4718 0.3857 0.3857 0.1663 0.1663 0.1695 0.1681
0.3538 0.3282 0.3151 0.3151 0.2229 0.2941 0.2826 0.2682 0.2682 0.2353
0.2512 0.2478 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68323190
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.08588824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40603410
PAW double counting = 62237.95020430 -60616.49113242
entropy T*S EENTRO = -0.00038514
eigenvalues EBANDS = -2553.70255714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53147511 eV
energy without entropy = -415.53108997 energy(sigma->0) = -415.53134673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2612
total energy-change (2. order) :-0.3385467E-04 (-0.1367711E-07)
number of electron 674.0000011 magnetization -0.0018423
augmentation part 200.2740463 magnetization -0.0008412
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.064310 electrons x Angstroem
Tr[quadrupol] -14346.289788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 0.031127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65267E-03 rms(broyden)= 0.65195E-03
rms(prec ) = 0.96416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
12.4834 11.6961 6.8452 3.5757 2.2173 2.0021 2.0021 1.4402 1.3756 1.3756
1.0024 1.0024 0.9568 0.9568 0.8655 0.7351 0.7351 0.0199 0.5997 0.5523
0.5523 0.5257 0.5257 0.5239 0.4397 0.3852 0.3852 0.3581 0.1663 0.1663
0.1696 0.1681 0.3273 0.3121 0.2995 0.2940 0.2237 0.2320 0.2742 0.2691
0.2590 0.2420 0.2520 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68333300
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.11484836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40612814
PAW double counting = 62237.95488489 -60616.49578828
entropy T*S EENTRO = -0.00038450
eigenvalues EBANDS = -2553.67385140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53150896 eV
energy without entropy = -415.53112446 energy(sigma->0) = -415.53138080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2476
total energy-change (2. order) :-0.1513079E-04 (-0.8470641E-08)
number of electron 674.0000011 magnetization -0.0001869
augmentation part 200.2740352 magnetization 0.0004414
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.064401 electrons x Angstroem
Tr[quadrupol] -14346.290258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 0.031171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41830E-03 rms(broyden)= 0.41718E-03
rms(prec ) = 0.61564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
11.7491 6.2231 3.9319 2.4466 2.4466 1.9217 1.6982 1.4079 1.4079 0.9951
0.9951 1.0926 0.9947 0.8250 0.7292 0.7292 0.0074 0.5977 0.4930 0.4930
0.5410 0.4812 0.4639 0.4017 0.3763 0.3520 0.1669 0.1679 0.1695 0.2074
0.2074 0.3277 0.3077 0.2983 0.2758 0.2708 0.2517 0.2482 0.2427 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68337697
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.14370932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40624959
PAW double counting = 62237.96710977 -60616.50809001
entropy T*S EENTRO = -0.00038404
eigenvalues EBANDS = -2553.64509458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53152409 eV
energy without entropy = -415.53114006 energy(sigma->0) = -415.53139608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2671
total energy-change (2. order) :-0.2420197E-04 (-0.1369219E-07)
number of electron 674.0000011 magnetization -0.0010793
augmentation part 200.2740088 magnetization -0.0008958
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.064489 electrons x Angstroem
Tr[quadrupol] -14346.280531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -0.161198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27881E-03 rms(broyden)= 0.27712E-03
rms(prec ) = 0.40970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
12.0542 6.5610 4.2818 2.4781 2.4781 2.0032 1.6792 1.4469 1.4469 1.0222
1.0222 1.1109 0.9908 0.8066 0.7812 0.7812 0.0059 0.6230 0.5043 0.5043
0.5407 0.4731 0.4731 0.4046 0.3813 0.1877 0.1669 0.1679 0.1695 0.2077
0.3528 0.3333 0.3186 0.3020 0.2961 0.2749 0.2707 0.2429 0.2429 0.2482
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49100707
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.15661610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40633689
PAW double counting = 62237.98362941 -60616.52465296
entropy T*S EENTRO = -0.00038388
eigenvalues EBANDS = -2553.43988626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53154830 eV
energy without entropy = -415.53116441 energy(sigma->0) = -415.53142033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) :-0.3538369E-04 (-0.2899904E-07)
number of electron 674.0000011 magnetization -0.0011656
augmentation part 200.2740163 magnetization -0.0008002
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.064590 electrons x Angstroem
Tr[quadrupol] -14346.260302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -0.546879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25618E-03 rms(broyden)= 0.25434E-03
rms(prec ) = 0.37223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
12.1023 7.1069 4.4156 2.5218 2.5218 2.1443 1.6570 1.6570 1.4553 1.1156
1.1156 1.1607 0.9789 0.9197 0.7962 0.0179 0.5496 0.5496 0.6090 0.6090
0.6124 0.5446 0.4394 0.4394 0.3922 0.1816 0.1669 0.1693 0.1679 0.2036
0.3697 0.3496 0.3305 0.3118 0.3016 0.2755 0.2719 0.2601 0.2385 0.2432
0.2482 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10532581
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.14319174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40624561
PAW double counting = 62237.97946074 -60616.52055353
entropy T*S EENTRO = -0.00038339
eigenvalues EBANDS = -2553.06750471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53158368 eV
energy without entropy = -415.53120029 energy(sigma->0) = -415.53145588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.2119184E-04 (-0.2808942E-07)
number of electron 674.0000011 magnetization -0.0009345
augmentation part 200.2740186 magnetization -0.0005717
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.064630 electrons x Angstroem
Tr[quadrupol] -14346.250206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -0.740048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10205E-03 rms(broyden)= 0.97334E-04
rms(prec ) = 0.12325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
12.1317 7.8244 4.4312 2.8011 2.4588 2.2076 1.8426 1.8426 1.4143 1.0833
1.0833 1.1325 1.0500 0.9927 0.7973 0.6669 0.6669 0.0161 0.6204 0.5418
0.4944 0.4944 0.4705 0.4705 0.4376 0.3837 0.1768 0.1670 0.1678 0.1693
0.2019 0.3596 0.3409 0.2239 0.3269 0.3069 0.2982 0.2754 0.2713 0.2566
0.2424 0.2483 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91215676
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.13926521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40621099
PAW double counting = 62237.98710976 -60616.52830325
entropy T*S EENTRO = -0.00038285
eigenvalues EBANDS = -2552.87814861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53160487 eV
energy without entropy = -415.53122202 energy(sigma->0) = -415.53147725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2755
total energy-change (2. order) :-0.1090520E-04 (-0.2434152E-07)
number of electron 674.0000011 magnetization -0.0004353
augmentation part 200.2740157 magnetization -0.0001660
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.064652 electrons x Angstroem
Tr[quadrupol] -14346.230507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -1.126096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10505E-03 rms(broyden)= 0.10047E-03
rms(prec ) = 0.13948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
12.1239 8.5924 4.3647 2.9980 2.5513 2.3748 1.7984 1.7984 1.4296 1.2654
1.1929 0.8897 0.8897 0.9814 0.8339 0.8339 0.8006 0.0042 0.5594 0.5594
0.6287 0.5772 0.5416 0.4655 0.4387 0.1850 0.1737 0.1674 0.1679 0.1693
0.3931 0.3654 0.3654 0.2222 0.3364 0.3263 0.3015 0.2955 0.2748 0.2713
0.2548 0.2423 0.2483 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52610909
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.14209910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40621046
PAW double counting = 62237.99406078 -60616.53529820
entropy T*S EENTRO = -0.00038244
eigenvalues EBANDS = -2552.48923390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53161578 eV
energy without entropy = -415.53123333 energy(sigma->0) = -415.53148830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2413
total energy-change (2. order) :-0.3304784E-05 (-0.9140744E-08)
number of electron 674.0000011 magnetization -0.0004353
augmentation part 200.2740157 magnetization -0.0001660
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.064713 electrons x Angstroem
Tr[quadrupol] -14346.220560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -1.320239 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33196585
Ewald energy TEWEN = 353993.75838423
-Hartree energ DENC = -403888.14256421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40622004
PAW double counting = 62237.99802926 -60616.53920277
entropy T*S EENTRO = -0.00038290
eigenvalues EBANDS = -2552.29470191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53161908 eV
energy without entropy = -415.53123618 energy(sigma->0) = -415.53149145
--------------------------------------------------------------------------------------------------------
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 -73.8869 2 -73.8762 3 -73.8834 4 -73.8953 5 -73.8850
6 -73.8895 7 -73.8865 8 -73.8868 9 -73.9012 10 -73.8779
11 -73.8876 12 -73.8771 13 -73.8947 14 -73.8902 15 -73.8919
16 -73.8801 17 -74.4012 18 -74.4140 19 -74.3900 20 -74.4010
21 -74.3989 22 -74.4083 23 -74.3971 24 -74.4153 25 -74.3992
26 -74.3976 27 -74.4073 28 -74.4009 29 -74.4130 30 -74.4091
31 -74.4110 32 -74.4060 33 -74.4145 34 -74.3990 35 -74.4250
36 -74.4043 37 -74.4018 38 -74.3916 39 -74.4029 40 -74.4072
41 -74.3976 42 -74.3987 43 -74.4054 44 -74.3957 45 -74.3920
46 -74.4028 47 -74.4333 48 -74.3944 49 -73.8905 50 -73.8849
51 -73.9263 52 -73.9012 53 -73.9809 54 -73.8559 55 -73.9051
56 -73.8939 57 -73.8968 58 -73.8892 59 -73.8876 60 -73.8939
61 -73.8939 62 -73.9233 63 -73.8601 64 -73.8905 65 -39.4239
66 -40.3430 67 -39.9213 68 -40.4628 69 -75.2894 70 -76.4474
71 -77.2585 72 -76.4518 73 -95.0257
E-fermi : -0.2377 XC(G=0): -5.1303 alpha+bet : -5.3858
Fermi energy: -0.2376750218
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1525 1.00000
2 -21.7598 1.00000
3 -21.0878 1.00000
4 -19.5306 1.00000
5 -11.9496 1.00000
6 -9.8341 1.00000
7 -9.6115 1.00000
8 -9.1382 1.00000
9 -8.4755 1.00000
10 -7.9969 1.00000
11 -7.9946 1.00000
12 -7.9929 1.00000
13 -7.9917 1.00000
14 -7.9895 1.00000
15 -7.9835 1.00000
16 -7.5487 1.00000
17 -7.3454 1.00000
18 -7.3073 1.00000
19 -7.1816 1.00000
20 -7.0646 1.00000
21 -7.0620 1.00000
22 -7.0585 1.00000
23 -6.9290 1.00000
24 -6.9208 1.00000
25 -6.9190 1.00000
26 -6.9134 1.00000
27 -6.9058 1.00000
28 -6.9030 1.00000
29 -6.9014 1.00000
30 -6.8998 1.00000
31 -6.8977 1.00000
32 -6.4590 1.00000
33 -6.4580 1.00000
34 -6.4567 1.00000
35 -6.2004 1.00000
36 -6.1639 1.00000
37 -6.1589 1.00000
38 -6.1583 1.00000
39 -6.1546 1.00000
40 -6.1539 1.00000
41 -6.1511 1.00000
42 -6.1493 1.00000
43 -6.1479 1.00000
44 -6.1457 1.00000
45 -6.1451 1.00000
46 -6.1415 1.00000
47 -6.1390 1.00000
48 -6.1347 1.00000
49 -6.1327 1.00000
50 -6.0634 1.00000
51 -6.0563 1.00000
52 -6.0519 1.00000
53 -5.9949 1.00000
54 -5.9924 1.00000
55 -5.9889 1.00000
56 -5.9858 1.00000
57 -5.9830 1.00000
58 -5.9789 1.00000
59 -5.8905 1.00000
60 -5.8580 1.00000
61 -5.8002 1.00000
62 -5.7957 1.00000
63 -5.7939 1.00000
64 -5.7831 1.00000
65 -5.7640 1.00000
66 -5.6755 1.00000
67 -5.6705 1.00000
68 -5.6675 1.00000
69 -5.6659 1.00000
70 -5.6602 1.00000
71 -5.6598 1.00000
72 -5.4740 1.00000
73 -5.3256 1.00000
74 -5.3211 1.00000
75 -5.3179 1.00000
76 -5.3161 1.00000
77 -5.3146 1.00000
78 -5.3023 1.00000
79 -5.2341 1.00000
80 -5.2247 1.00000
81 -5.1988 1.00000
82 -5.1693 1.00000
83 -5.1655 1.00000
84 -5.1573 1.00000
85 -5.1547 1.00000
86 -5.1541 1.00000
87 -5.1425 1.00000
88 -5.1211 1.00000
89 -5.1170 1.00000
90 -5.1146 1.00000
91 -5.1125 1.00000
92 -5.1115 1.00000
93 -5.0995 1.00000
94 -4.8174 1.00000
95 -4.7244 1.00000
96 -4.7186 1.00000
97 -4.7077 1.00000
98 -4.7028 1.00000
99 -4.6980 1.00000
100 -4.6945 1.00000
101 -4.6578 1.00000
102 -4.6536 1.00000
103 -4.6521 1.00000
104 -4.6486 1.00000
105 -4.6440 1.00000
106 -4.6437 1.00000
107 -4.6434 1.00000
108 -4.6420 1.00000
109 -4.6392 1.00000
110 -4.6363 1.00000
111 -4.6243 1.00000
112 -4.6042 1.00000
113 -4.5182 1.00000
114 -4.5175 1.00000
115 -4.5131 1.00000
116 -4.5114 1.00000
117 -4.5085 1.00000
118 -4.5047 1.00000
119 -4.2515 1.00000
120 -4.2310 1.00000
121 -4.2283 1.00000
122 -4.2232 1.00000
123 -4.2208 1.00000
124 -4.2154 1.00000
125 -4.2072 1.00000
126 -4.2057 1.00000
127 -4.1981 1.00000
128 -4.1451 1.00000
129 -4.1402 1.00000
130 -4.1261 1.00000
131 -4.0974 1.00000
132 -4.0792 1.00000
133 -4.0758 1.00000
134 -4.0631 1.00000
135 -4.0598 1.00000
136 -4.0577 1.00000
137 -4.0561 1.00000
138 -3.9968 1.00000
139 -3.9248 1.00000
140 -3.9230 1.00000
141 -3.9223 1.00000
142 -3.9174 1.00000
143 -3.9150 1.00000
144 -3.9081 1.00000
145 -3.9004 1.00000
146 -3.8986 1.00000
147 -3.8965 1.00000
148 -3.7876 1.00000
149 -3.7850 1.00000
150 -3.7109 1.00000
151 -3.6938 1.00000
152 -3.6868 1.00000
153 -3.6862 1.00000
154 -3.6807 1.00000
155 -3.6753 1.00000
156 -3.6006 1.00000
157 -3.5958 1.00000
158 -3.5812 1.00000
159 -3.5553 1.00000
160 -3.4386 1.00000
161 -3.4369 1.00000
162 -3.4342 1.00000
163 -3.4309 1.00000
164 -3.4258 1.00000
165 -3.4236 1.00000
166 -3.3599 1.00000
167 -3.3301 1.00000
168 -3.3292 1.00000
169 -3.3261 1.00000
170 -3.3194 1.00000
171 -3.3154 1.00000
172 -3.3081 1.00000
173 -3.2958 1.00000
174 -3.2774 1.00000
175 -3.2585 1.00000
176 -3.2530 1.00000
177 -3.2434 1.00000
178 -3.2407 1.00000
179 -3.2399 1.00000
180 -3.2365 1.00000
181 -3.2350 1.00000
182 -3.2319 1.00000
183 -3.2303 1.00000
184 -3.2267 1.00000
185 -3.2247 1.00000
186 -3.2208 1.00000
187 -3.2191 1.00000
188 -3.2138 1.00000
189 -3.2091 1.00000
190 -3.2037 1.00000
191 -3.2027 1.00000
192 -3.1998 1.00000
193 -3.1938 1.00000
194 -3.1183 1.00000
195 -3.1012 1.00000
196 -3.0959 1.00000
197 -3.0904 1.00000
198 -3.0864 1.00000
199 -3.0743 1.00000
200 -3.0635 1.00000
201 -3.0415 1.00000
202 -3.0321 1.00000
203 -3.0241 1.00000
204 -3.0205 1.00000
205 -3.0063 1.00000
206 -2.9770 1.00000
207 -2.9508 1.00000
208 -2.9390 1.00000
209 -2.9325 1.00000
210 -2.9288 1.00000
211 -2.9118 1.00000
212 -2.9025 1.00000
213 -2.9013 1.00000
214 -2.8830 1.00000
215 -2.7707 1.00000
216 -2.5343 1.00000
217 -2.5327 1.00000
218 -2.5293 1.00000
219 -2.5203 1.00000
220 -2.5172 1.00000
221 -2.5151 1.00000
222 -2.5133 1.00000
223 -2.4727 1.00000
224 -2.4685 1.00000
225 -2.4622 1.00000
226 -2.4615 1.00000
227 -2.4580 1.00000
228 -2.4521 1.00000
229 -2.4090 1.00000
230 -2.4010 1.00000
231 -2.3952 1.00000
232 -2.3563 1.00000
233 -2.3472 1.00000
234 -2.3125 1.00000
235 -2.2698 1.00000
236 -2.2606 1.00000
237 -2.2543 1.00000
238 -2.2527 1.00000
239 -2.2494 1.00000
240 -2.2472 1.00000
241 -2.2416 1.00000
242 -2.1716 1.00000
243 -2.1656 1.00000
244 -2.1576 1.00000
245 -2.1464 1.00000
246 -2.1287 1.00000
247 -2.0760 1.00000
248 -1.9164 1.00000
249 -1.8876 1.00000
250 -1.8756 1.00000
251 -1.8697 1.00000
252 -1.8634 1.00000
253 -1.8632 1.00000
254 -1.8595 1.00000
255 -1.8275 1.00000
256 -1.8009 1.00000
257 -1.7917 1.00000
258 -1.7890 1.00000
259 -1.7817 1.00000
260 -1.7796 1.00000
261 -1.7772 1.00000
262 -1.7701 1.00000
263 -1.7509 1.00000
264 -1.7494 1.00000
265 -1.7453 1.00000
266 -1.7428 1.00000
267 -1.7420 1.00000
268 -1.7314 1.00000
269 -1.5818 1.00000
270 -1.5765 1.00000
271 -1.5719 1.00000
272 -1.5656 1.00000
273 -1.5627 1.00000
274 -1.5579 1.00000
275 -1.5139 1.00000
276 -1.5051 1.00000
277 -1.5043 1.00000
278 -1.4974 1.00000
279 -1.4869 1.00000
280 -1.4688 1.00000
281 -1.4570 1.00000
282 -1.4503 1.00000
283 -1.4488 1.00000
284 -1.4411 1.00000
285 -1.4345 1.00000
286 -1.4254 1.00000
287 -1.4124 1.00000
288 -1.3194 1.00000
289 -1.3003 1.00000
290 -1.2992 1.00000
291 -1.2918 1.00000
292 -1.2891 1.00000
293 -1.2805 1.00000
294 -1.2745 1.00000
295 -1.1829 1.00000
296 -1.1783 1.00000
297 -1.1740 1.00000
298 -1.0115 1.00000
299 -0.9897 1.00000
300 -0.9736 1.00000
301 -0.7806 1.00000
302 -0.7723 1.00000
303 -0.7706 1.00000
304 -0.7689 1.00000
305 -0.7640 1.00000
306 -0.7639 1.00000
307 -0.7058 1.00000
308 -0.7014 1.00000
309 -0.6299 1.00000
310 -0.5823 1.00000
311 -0.5785 1.00000
312 -0.5731 1.00000
313 -0.5668 1.00000
314 -0.5553 1.00000
315 -0.5157 1.00000
316 -0.4579 1.00000
317 -0.4454 1.00000
318 -0.4197 1.00000
319 -0.3711 1.00053
320 -0.3685 1.00068
321 -0.3660 1.00085
322 -0.2674 0.91735
323 -0.2483 0.67545
324 -0.2099 0.10137
325 -0.2077 0.08016
326 -0.2031 0.04327
327 -0.2005 0.02599
328 -0.1974 0.00834
329 -0.1962 0.00257
330 -0.1923 -0.01273
331 -0.1894 -0.02115
332 -0.1857 -0.02876
333 -0.1820 -0.03321
334 -0.1787 -0.03513
335 -0.1697 -0.03313
336 -0.1355 -0.00691
337 -0.1340 -0.00626
338 -0.1293 -0.00447
339 -0.0055 -0.00000
340 0.0232 -0.00000
341 0.0292 -0.00000
342 0.0326 -0.00000
343 0.0421 -0.00000
344 0.0439 -0.00000
345 0.0455 -0.00000
346 0.0536 -0.00000
347 0.0596 -0.00000
348 0.0632 -0.00000
349 0.0665 -0.00000
350 0.0684 -0.00000
351 0.0739 -0.00000
352 0.0773 -0.00000
353 0.1550 -0.00000
354 0.3464 -0.00000
355 0.3497 -0.00000
356 0.3520 -0.00000
357 0.3759 -0.00000
358 0.3763 -0.00000
359 0.3782 -0.00000
360 0.4356 -0.00000
361 0.6988 -0.00000
362 0.7218 -0.00000
363 0.7547 -0.00000
364 1.8291 0.00000
365 1.8321 0.00000
366 1.8328 0.00000
367 1.8336 0.00000
368 1.8344 0.00000
369 1.8362 0.00000
370 1.9576 0.00000
371 2.0868 0.00000
372 2.1323 0.00000
373 2.1428 0.00000
374 2.1494 0.00000
375 2.1607 0.00000
376 2.1712 0.00000
377 2.1965 0.00000
378 2.2570 0.00000
379 2.3365 0.00000
380 2.3562 0.00000
381 2.3647 0.00000
382 2.3715 0.00000
383 2.3768 0.00000
384 2.4273 0.00000
385 2.4860 0.00000
386 2.4966 0.00000
387 2.5161 0.00000
388 2.6112 0.00000
389 2.8389 0.00000
390 2.8431 0.00000
391 2.8592 0.00000
392 3.4387 0.00000
393 3.4686 0.00000
394 3.4880 0.00000
395 3.5004 0.00000
396 3.5147 0.00000
397 3.5590 0.00000
398 4.1421 0.00000
399 4.4293 0.00000
400 4.4506 0.00000
401 4.4709 0.00000
402 4.5351 0.00000
403 4.5399 0.00000
404 4.8599 0.00000
405 5.1286 0.00000
406 5.2302 0.00000
407 5.2879 0.00000
408 5.3235 0.00000
409 5.3442 0.00000
410 5.3818 0.00000
411 5.3946 0.00000
412 5.5047 0.00000
413 5.5945 0.00000
414 5.7190 0.00000
415 5.7698 0.00000
416 5.8007 0.00000
417 5.8488 0.00000
418 5.8849 0.00000
419 5.9092 0.00000
420 5.9228 0.00000
421 6.0857 0.00000
422 6.1148 0.00000
423 6.2406 0.00000
424 6.3490 0.00000
425 6.3811 0.00000
426 6.3830 0.00000
427 6.4015 0.00000
428 6.4425 0.00000
429 6.5762 0.00000
430 6.6398 0.00000
431 6.6909 0.00000
432 6.7935 0.00000
433 6.8103 0.00000
434 6.8480 0.00000
435 6.8624 0.00000
436 6.9756 0.00000
437 7.0511 0.00000
438 7.1449 0.00000
439 7.1527 0.00000
440 7.1671 0.00000
441 7.1903 0.00000
442 7.2153 0.00000
443 7.3062 0.00000
444 7.3186 0.00000
445 7.3672 0.00000
446 7.3772 0.00000
447 7.4202 0.00000
448 7.4837 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1524 1.00000
2 -21.7597 1.00000
3 -21.0877 1.00000
4 -19.5306 1.00000
5 -11.9495 1.00000
6 -9.6245 1.00000
7 -9.5774 1.00000
8 -9.1383 1.00000
9 -8.9080 1.00000
10 -8.2982 1.00000
11 -8.2967 1.00000
12 -8.2362 1.00000
13 -7.6156 1.00000
14 -7.5168 1.00000
15 -7.4083 1.00000
16 -7.4047 1.00000
17 -7.2788 1.00000
18 -7.1850 1.00000
19 -7.1112 1.00000
20 -7.0809 1.00000
21 -7.0716 1.00000
22 -7.0649 1.00000
23 -7.0615 1.00000
24 -6.8931 1.00000
25 -6.8888 1.00000
26 -6.8362 1.00000
27 -6.7351 1.00000
28 -6.7335 1.00000
29 -6.6987 1.00000
30 -6.6677 1.00000
31 -6.6652 1.00000
32 -6.5685 1.00000
33 -6.5644 1.00000
34 -6.5361 1.00000
35 -6.4534 1.00000
36 -6.4508 1.00000
37 -6.4457 1.00000
38 -6.3452 1.00000
39 -6.3341 1.00000
40 -6.3320 1.00000
41 -6.3084 1.00000
42 -6.3031 1.00000
43 -6.2006 1.00000
44 -6.1936 1.00000
45 -6.1878 1.00000
46 -6.1533 1.00000
47 -6.1021 1.00000
48 -6.0898 1.00000
49 -6.0223 1.00000
50 -6.0195 1.00000
51 -6.0051 1.00000
52 -5.9932 1.00000
53 -5.9777 1.00000
54 -5.9756 1.00000
55 -5.9660 1.00000
56 -5.9506 1.00000
57 -5.9473 1.00000
58 -5.9326 1.00000
59 -5.9284 1.00000
60 -5.9211 1.00000
61 -5.9154 1.00000
62 -5.9104 1.00000
63 -5.8585 1.00000
64 -5.8373 1.00000
65 -5.8182 1.00000
66 -5.7648 1.00000
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69 -5.6780 1.00000
70 -5.6636 1.00000
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72 -5.5862 1.00000
73 -5.5758 1.00000
74 -5.5724 1.00000
75 -5.5046 1.00000
76 -5.5029 1.00000
77 -5.4603 1.00000
78 -5.3850 1.00000
79 -5.3699 1.00000
80 -5.2740 1.00000
81 -5.2632 1.00000
82 -5.2068 1.00000
83 -5.2032 1.00000
84 -5.1649 1.00000
85 -5.1466 1.00000
86 -5.1268 1.00000
87 -5.0569 1.00000
88 -5.0507 1.00000
89 -5.0338 1.00000
90 -5.0243 1.00000
91 -4.9938 1.00000
92 -4.9843 1.00000
93 -4.9711 1.00000
94 -4.9493 1.00000
95 -4.9204 1.00000
96 -4.8692 1.00000
97 -4.8604 1.00000
98 -4.8227 1.00000
99 -4.8002 1.00000
100 -4.7775 1.00000
101 -4.7607 1.00000
102 -4.7521 1.00000
103 -4.7292 1.00000
104 -4.7193 1.00000
105 -4.7017 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) -37.72105
E6 (eV) : -19.9470
E8 (eV) : -17.7741
% 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 389481.66544388895.49740************ -373.62963 -209.14578 -24.87366
Hartree399723.18079399296.39971************ -236.76917 -196.16164 18.32095
E(xc) -2991.79707 -2992.11945 -3009.92016 -0.48523 -0.14294 -0.17209
Local ************************807363.29951 586.55468 411.23315 -0.56137
n-local 308.14501 299.39099 238.28103 0.27999 3.26105 1.93286
augment 3337.03162 3339.47016 3449.76977 0.66125 -1.64516 -0.58138
Kinetic 9873.60678 9881.49389 10141.22326 21.12065 -3.84682 4.90818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69414 -39.62156 -26.70921 0.02267 0.01830 -0.00788
-------------------------------------------------------------------------------------
Total -59.37886 -61.25068 -5.56974 -2.24478 3.57014 -1.03439
in kB -30.76164 -31.73135 -2.88544 -1.16293 1.84954 -0.53587
external pressure = -21.79 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449010 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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-.508E+00 -.539E+01 0.107E+04 0.514E+00 0.541E+01 -.107E+04 -.394E-02 -.159E-01 -.335E+00 0.114E-04 0.118E-03 0.382E-03
0.144E+01 0.544E+00 0.108E+04 -.144E+01 -.543E+00 -.108E+04 -.692E-02 0.127E-01 -.307E+00 0.966E-05 -.553E-04 0.316E-03
0.228E+01 -.484E+01 0.107E+04 -.227E+01 0.484E+01 -.107E+04 0.144E-02 -.138E-01 -.349E+00 -.539E-04 0.110E-03 0.535E-03
-.244E+01 0.361E+01 0.106E+04 0.245E+01 -.361E+01 -.106E+04 -.565E-02 0.266E-02 -.395E+00 0.196E-04 -.481E-04 0.122E-03
-.442E+00 0.472E+00 0.106E+04 0.423E+00 -.492E+00 -.106E+04 0.247E-01 0.203E-01 -.421E+00 -.800E-04 0.310E-04 0.324E-03
-.975E+00 0.494E+01 0.107E+04 0.930E+00 -.494E+01 -.107E+04 0.398E-01 0.218E-03 -.417E+00 0.451E-04 -.133E-03 0.153E-03
0.182E+00 -.218E+01 0.105E+04 -.171E+00 0.207E+01 -.105E+04 -.823E-02 0.972E-01 -.513E+00 0.225E-04 0.710E-04 0.396E-03
0.917E+01 0.164E+02 -.740E+03 -.913E+01 -.164E+02 0.740E+03 -.624E-01 0.116E-01 0.299E+00 -.121E-03 -.145E-03 0.216E-03
0.142E+02 -.461E+01 -.731E+03 -.142E+02 0.460E+01 0.731E+03 0.251E-01 0.589E-02 0.379E+00 -.166E-03 0.139E-03 0.285E-03
0.817E+01 0.909E+01 -.757E+03 -.825E+01 -.909E+01 0.756E+03 0.931E-01 0.422E-03 0.434E+00 -.896E-04 -.485E-04 0.239E-03
0.190E+01 -.360E+01 -.761E+03 -.192E+01 0.357E+01 0.761E+03 0.247E-01 0.368E-01 0.421E+00 0.986E-04 0.104E-03 0.352E-03
0.314E+01 0.134E+02 -.777E+03 -.310E+01 -.134E+02 0.776E+03 -.318E-01 -.181E-02 0.358E+00 -.597E-04 -.213E-03 0.273E-03
-.435E+01 -.610E+01 -.778E+03 0.434E+01 0.608E+01 0.778E+03 0.127E-01 0.142E-01 0.395E+00 0.860E-04 0.945E-04 0.446E-03
0.245E+01 0.551E+01 -.778E+03 -.245E+01 -.552E+01 0.778E+03 -.514E-02 0.553E-02 0.388E+00 -.252E-04 -.112E-03 0.377E-03
0.695E+01 -.551E+01 -.771E+03 -.693E+01 0.558E+01 0.771E+03 -.229E-01 -.808E-01 0.389E+00 -.620E-04 -.207E-04 0.325E-03
-.155E+02 -.695E+01 -.747E+03 0.155E+02 0.690E+01 0.746E+03 -.306E-01 0.446E-01 0.368E+00 0.160E-03 0.146E-03 0.328E-03
-.732E+01 0.138E+02 -.743E+03 0.742E+01 -.138E+02 0.743E+03 -.119E+00 0.863E-02 0.473E+00 0.232E-04 -.150E-03 0.183E-03
-.146E+01 -.708E+01 -.722E+03 0.141E+01 0.707E+01 0.722E+03 0.521E-01 -.627E-02 0.280E+00 -.924E-04 0.186E-03 0.229E-03
-.957E+01 0.541E+01 -.772E+03 0.954E+01 -.546E+01 0.772E+03 0.140E-01 0.698E-01 0.354E+00 0.189E-03 -.795E-04 0.245E-03
-.637E+01 -.159E+02 -.756E+03 0.637E+01 0.160E+02 0.755E+03 -.435E-02 -.102E+00 0.421E+00 0.176E-04 0.195E-03 0.385E-03
-.215E+01 -.136E+01 -.784E+03 0.212E+01 0.137E+01 0.784E+03 0.363E-01 -.198E-01 0.381E+00 0.453E-04 -.277E-04 0.281E-03
0.421E+01 -.191E+02 -.780E+03 -.420E+01 0.190E+02 0.780E+03 -.677E-02 0.156E+00 0.101E+00 -.440E-04 0.835E-04 0.281E-03
-.321E+01 0.616E+01 -.783E+03 0.323E+01 -.615E+01 0.782E+03 -.238E-01 -.100E-01 0.361E+00 0.393E-04 -.160E-03 0.231E-03
0.133E+02 0.585E+02 -.243E+04 -.130E+02 -.589E+02 0.243E+04 -.182E+00 0.414E+00 0.909E+00 0.310E-05 -.108E-03 0.249E-03
0.265E+02 0.559E+02 -.260E+04 -.265E+02 -.561E+02 0.260E+04 -.118E-01 0.162E+00 0.962E+00 -.610E-04 -.261E-03 0.108E-03
0.664E+02 0.543E+02 -.250E+04 -.669E+02 -.552E+02 0.250E+04 0.496E+00 0.831E+00 0.204E+01 -.133E-03 -.648E-04 0.593E-04
-.862E+01 0.653E+02 -.258E+04 0.864E+01 -.653E+02 0.258E+04 -.246E-01 0.757E-01 0.789E+00 -.606E-04 -.119E-03 0.128E-03
0.240E+02 -.792E+02 -.245E+04 -.237E+02 0.800E+02 0.245E+04 -.410E+00 -.865E+00 0.253E+01 -.709E-04 0.171E-03 0.372E-04
0.139E+02 -.249E+02 -.262E+04 -.139E+02 0.250E+02 0.262E+04 0.641E-01 -.107E+00 0.900E+00 -.475E-04 -.442E-04 -.911E-04
0.514E+02 -.239E+02 -.256E+04 -.519E+02 0.241E+02 0.256E+04 0.407E+00 -.218E+00 0.125E+01 -.166E-03 0.105E-03 -.476E-04
0.818E+01 0.662E+01 -.264E+04 -.821E+01 -.658E+01 0.264E+04 0.223E-01 -.382E-01 0.974E+00 -.179E-03 -.884E-04 -.641E-04
0.965E+01 0.138E+02 -.263E+04 -.970E+01 -.139E+02 0.263E+04 0.541E-01 0.113E+00 0.968E+00 0.247E-04 -.138E-03 -.687E-05
-.635E+01 0.123E+02 -.261E+04 0.623E+01 -.123E+02 0.261E+04 0.127E+00 0.135E-01 0.979E+00 -.355E-04 0.392E-04 0.491E-04
-.282E+02 0.181E+02 -.263E+04 0.282E+02 -.181E+02 0.263E+04 0.115E-01 0.289E-01 0.928E+00 0.959E-04 -.773E-05 0.361E-04
-.761E+02 0.249E+02 -.252E+04 0.761E+02 -.250E+02 0.252E+04 -.114E+00 0.939E-01 0.494E+00 0.159E-03 0.284E-04 0.241E-03
-.155E+02 -.278E+02 -.263E+04 0.156E+02 0.278E+02 0.263E+04 -.297E-01 -.383E-01 0.102E+01 0.965E-04 -.225E-04 0.410E-04
-.424E+02 -.769E+02 -.246E+04 0.426E+02 0.769E+02 0.246E+04 -.281E+00 -.182E-01 0.804E+00 0.187E-03 0.259E-03 0.208E-03
-.601E+01 -.556E+02 -.261E+04 0.609E+01 0.558E+02 0.261E+04 -.729E-01 -.188E+00 0.103E+01 0.128E-03 0.532E-04 -.391E-04
-.409E+02 -.287E+02 -.261E+04 0.409E+02 0.288E+02 0.260E+04 -.244E-01 -.454E-01 0.102E+01 0.493E-04 0.198E-03 0.119E-03
-.109E+02 0.326E+02 -.232E+03 0.111E+02 -.332E+02 0.231E+03 0.503E+00 -.191E+00 0.396E+01 -.512E-05 0.156E-04 -.273E-04
-.282E+02 -.505E+01 -.221E+03 0.309E+02 0.304E+01 0.209E+03 -.158E+01 0.766E+00 0.892E+01 0.552E-05 -.682E-05 -.154E-04
-.233E+02 0.438E+02 -.319E+03 0.302E+02 -.489E+02 0.323E+03 -.611E+01 0.487E+01 -.385E+01 0.162E-04 -.625E-05 -.450E-04
0.267E+02 -.908E+02 -.340E+03 -.274E+02 0.998E+02 0.345E+03 0.788E+00 -.805E+01 -.393E+01 0.210E-04 -.277E-04 -.668E-04
-.931E+02 -.210E+03 -.169E+04 0.852E+02 0.234E+03 0.171E+04 0.629E+01 -.219E+02 -.141E+02 0.231E-04 -.994E-04 -.248E-03
0.163E+03 -.145E+02 -.181E+04 -.189E+03 -.224E+01 0.177E+04 0.255E+02 0.165E+02 0.298E+02 0.132E-03 -.871E-04 -.355E-03
-.215E+03 0.264E+03 -.165E+04 0.246E+03 -.295E+03 0.166E+04 -.302E+02 0.275E+02 -.105E+02 -.101E-03 0.153E-03 -.321E-03
0.292E+03 0.414E+02 -.168E+04 -.350E+03 -.415E+02 0.169E+04 0.528E+02 -.116E+01 -.370E+01 0.128E-03 -.401E-04 -.275E-03
-.152E+03 -.704E+02 -.179E+04 0.153E+03 0.778E+02 0.181E+04 0.331E+01 -.333E+01 -.176E+02 -.310E-04 -.229E-04 -.267E-03
-----------------------------------------------------------------------------------------------
-.513E+02 -.150E+02 0.103E+02 0.256E-12 -.341E-12 0.168E-10 0.513E+02 0.150E+02 -.103E+02 0.179E-03 -.139E-03 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99941 6.36595 0.02170 0.005172 -0.002316 -0.002847
9.61649 8.76684 0.01706 0.004926 0.000645 0.005434
8.23085 6.36711 0.02588 -0.000790 -0.005570 -0.016127
6.84304 8.76653 0.03292 -0.001012 0.001320 -0.009167
12.38355 3.96454 0.02226 0.004943 -0.003201 -0.009413
11.00141 1.56193 0.03223 -0.000077 0.000749 -0.000142
9.61610 3.96490 0.02726 0.000423 -0.003209 -0.010379
2.68613 1.56358 0.01866 -0.002901 0.001755 -0.001246
15.15840 8.76648 0.03707 0.003827 -0.000151 -0.002488
13.76997 6.36806 0.01917 0.003364 -0.002070 -0.004057
12.38480 8.76637 0.02417 0.003263 0.000560 0.007333
5.45768 6.36707 0.02235 -0.000268 -0.004382 -0.012878
8.22928 1.56271 0.02869 -0.000159 0.001370 -0.000115
6.84587 3.96370 0.02486 -0.002273 0.001090 -0.009546
5.45815 1.56269 0.02496 0.004192 0.002434 -0.006034
4.07115 3.96405 0.01636 0.002782 0.001090 -0.015024
12.38496 7.16064 2.31856 -0.000022 -0.004494 0.002907
11.00032 4.75602 2.32203 -0.011463 0.001805 0.002664
9.61614 7.16320 2.31754 -0.006930 0.000971 -0.000783
13.76910 4.75856 2.30479 0.014109 0.004053 0.013297
11.00109 9.56002 2.32417 -0.005378 -0.006426 0.008598
4.07191 2.35821 2.31410 -0.003709 -0.001818 -0.009907
8.23230 9.56305 2.31726 -0.005388 -0.015896 0.017072
12.38682 2.35310 2.32072 0.002163 0.001645 0.000372
8.22980 4.75896 2.31885 -0.006008 0.011344 -0.003475
6.84046 7.15897 2.32227 0.002512 0.001951 0.006040
5.45590 4.75634 2.30820 0.001608 0.013560 0.025615
15.15835 7.15796 2.32268 0.007099 -0.008086 0.009826
9.61710 2.35293 2.32541 0.001708 -0.001930 0.000161
13.77058 9.55890 2.32935 0.004903 -0.000285 0.001987
6.84409 2.35706 2.32304 -0.005240 -0.003936 -0.004969
16.54438 9.55033 2.34140 0.002896 -0.010999 0.005850
5.45844 3.14594 4.57002 -0.018145 0.003888 -0.041852
4.06438 5.54767 4.55489 0.015126 -0.000633 0.000424
2.67274 3.14661 4.56425 0.022133 0.005632 -0.007916
12.37957 5.54768 4.56952 -0.000864 -0.001872 -0.022967
6.84481 0.75335 4.58871 0.001946 -0.001270 -0.024316
10.99881 7.95344 4.58372 0.000595 -0.003106 -0.022365
4.06904 0.75525 4.58204 -0.004881 -0.005332 -0.023217
13.77091 7.95961 4.58038 -0.005190 -0.013977 -0.011725
9.61762 5.54932 4.57364 -0.015573 -0.003951 -0.014498
8.24003 3.14718 4.57651 -0.016147 0.011273 -0.005208
6.83955 5.55070 4.56509 -0.002982 -0.014548 0.019183
10.99922 3.14193 4.58640 -0.016910 0.017657 -0.022816
8.22763 7.96595 4.57094 0.000114 -0.020660 -0.014679
1.29416 0.74887 4.58985 0.001129 -0.011933 -0.019870
5.45634 7.94005 4.60839 -0.002823 -0.015475 -0.012036
9.61661 0.74673 4.59601 -0.007191 -0.000071 -0.022033
6.84674 3.92596 6.84725 0.039103 0.000436 0.079580
5.45138 1.53644 6.88364 0.007877 0.016428 -0.013505
4.04315 3.92244 6.82441 0.033705 -0.016959 0.004149
8.22781 1.53972 6.89271 -0.005963 0.032069 0.046350
5.44937 6.33191 6.87297 -0.003311 -0.039764 0.054666
15.14883 8.74751 6.89738 -0.002003 -0.001506 -0.002116
13.74808 6.35063 6.83879 -0.002798 -0.005534 0.021105
12.38035 8.74942 6.88790 -0.005821 -0.000571 -0.009618
2.67357 1.53828 6.88266 0.003321 -0.007321 -0.011578
12.37253 3.94357 6.87771 -0.001644 -0.003364 -0.012820
10.99428 1.54298 6.89779 -0.003231 -0.002325 -0.022369
9.61852 3.94357 6.88928 -0.092939 -0.018368 0.104490
9.61202 8.75065 6.88352 -0.007928 -0.019820 -0.019007
8.23955 6.35973 6.83527 -0.037155 -0.011317 -0.013201
6.84261 8.75056 6.89360 0.002058 -0.014993 -0.021749
10.99613 6.34934 6.88285 -0.009412 -0.009474 -0.035317
8.38750 3.46132 9.48063 0.733392 -0.756545 3.352549
8.10394 5.30754 8.85528 1.124654 -1.244472 -3.050160
5.49649 4.87285 9.61990 0.754678 -0.231789 0.684025
4.74809 6.23557 9.61589 0.015468 0.891714 0.717043
7.92748 5.42837 9.75957 -1.519079 2.210411 4.997194
4.81127 5.38931 9.18280 -0.846224 -0.267234 -1.282152
8.57407 3.39747 10.63572 0.405914 -3.193021 -4.265047
6.34691 4.45518 11.26466 -4.592814 -1.300025 0.325666
7.73289 4.49096 11.25923 4.041545 4.076148 -1.370845
-----------------------------------------------------------------------------------
total drift: -0.000462 -0.000107 0.002408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.2526695021 eV
energy without entropy= -453.2522866063 energy(sigma->0) = -453.25254187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 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 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.217 7.215 7.807
50 0.375 0.214 7.204 7.793
51 0.370 0.213 7.211 7.795
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 7.800
56 0.376 0.215 7.202 7.792
57 0.376 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 7.205 7.799
61 0.376 0.215 7.202 7.792
62 0.379 0.221 7.213 7.813
63 0.373 0.212 7.206 7.792
64 0.375 0.214 7.203 7.792
65 0.902 0.392 0.206 1.500
66 1.218 0.803 0.400 2.421
67 1.179 0.687 0.368 2.234
68 1.203 0.660 0.372 2.236
69 0.147 0.646 0.000 0.793
70 0.146 0.645 0.000 0.792
71 0.152 0.632 0.000 0.784
72 0.153 0.638 0.000 0.791
73 0.517 0.684 0.125 1.326
--------------------------------------------------
tot 29.30 21.39 462.31 513.00
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): 5654.891
User time (sec): 4588.242
System time (sec): 1066.649
Elapsed time (sec): 5665.081
Maximum memory used (kb): 211988.
Average memory used (kb): N/A
Minor page faults: 250397
Major page faults: 0
Voluntary context switches: 3503