./iterations/neb1_max2_image01_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 06:37:17
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 18 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.76 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78
23 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78
53 2.79 42 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 60 2.77 29 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.79 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.73 33 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80
60 2.81 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.74 59 2.76 44 2.77 64 2.77 41 2.78 42 2.79 52 2.79 49 2.81
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.667 0.234- 66 2.30 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.549 0.393 0.320- 69 1.11 66 1.66
66 0.448 0.557 0.304- 69 0.92 65 1.66 62 2.30 49 2.73
67 0.251 0.499 0.326- 70 0.96 68 1.55
68 0.105 0.631 0.324- 70 0.96 67 1.55 53 2.75
69 0.443 0.485 0.317- 66 0.92 65 1.11
70 0.154 0.531 0.323- 67 0.96 68 0.96
71 0.592 0.391 0.383-
72 0.334 0.519 0.401-
73 0.469 0.412 0.404-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660961370 0.663171730 0.000637820
0.411162920 0.913098640 0.000435740
0.411172410 0.663198040 0.000574730
0.160901110 0.913250440 0.000675830
0.911031070 0.412989360 0.000716360
0.911380470 0.162812530 0.000975650
0.661277360 0.412949770 0.000691270
0.161300590 0.163170760 0.000829780
0.910910930 0.913094780 0.000786810
0.910700800 0.663187240 0.000494900
0.661015600 0.912944450 0.000653330
0.160851810 0.663183880 0.000378350
0.661255110 0.162617060 0.000835600
0.411327530 0.412783590 0.000543010
0.411165920 0.162902920 0.000977600
0.161153750 0.412810310 0.000726730
0.744598860 0.746020190 0.079747870
0.745117030 0.495782030 0.079640220
0.494789940 0.746329510 0.079546410
0.994691110 0.495982770 0.079508890
0.494901380 0.995891450 0.079885650
0.245346820 0.246474810 0.080278700
0.244787880 0.996774250 0.079523470
0.995549640 0.246043380 0.079959360
0.495065890 0.495753660 0.079316260
0.244452520 0.746196660 0.079196620
0.244929130 0.495753240 0.079301900
0.994519260 0.745913540 0.079439420
0.745086360 0.245613010 0.079724340
0.744470810 0.995986830 0.079965530
0.494709550 0.246033630 0.079934010
0.994749840 0.996058550 0.080000200
0.328736020 0.329475190 0.158031890
0.077853690 0.578940610 0.156686160
0.078660940 0.329008900 0.157862740
0.828286210 0.578503680 0.157356180
0.578016270 0.079007740 0.157900390
0.578117470 0.829175260 0.157688830
0.328095480 0.079631690 0.157847130
0.827892440 0.829810180 0.157404620
0.579162910 0.578969340 0.156869490
0.579593630 0.328359550 0.156941660
0.328454630 0.579813130 0.156203890
0.830117550 0.327568040 0.157288320
0.326849320 0.831629180 0.156633420
0.078260690 0.079656890 0.157873520
0.077725040 0.830142850 0.157160280
0.828519200 0.079040940 0.157851310
0.411514450 0.411732010 0.234820270
0.411601280 0.161080140 0.237242050
0.158843930 0.413043860 0.236439040
0.662168560 0.161457460 0.236698640
0.160621480 0.664608840 0.234403000
0.911069850 0.912691650 0.237058400
0.909703940 0.663499640 0.235620890
0.661415300 0.912434210 0.237092540
0.161365960 0.162012190 0.237289260
0.911353160 0.412164250 0.236894400
0.911907320 0.161850900 0.237245480
0.664643420 0.412022590 0.235182800
0.411408370 0.913428560 0.236917950
0.412097400 0.666595850 0.234090530
0.161388140 0.913408070 0.236830260
0.661828100 0.662802160 0.236866830
0.548780070 0.393257340 0.320110430
0.447825260 0.557327450 0.304195790
0.251006420 0.499304860 0.325770100
0.104666380 0.630677520 0.324097490
0.442867400 0.484619760 0.317129500
0.153844750 0.531139740 0.322734680
0.591567800 0.390914130 0.382684830
0.333627840 0.518727440 0.401001300
0.469371290 0.412012620 0.403862720
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66096137 0.66317173 0.00063782
0.41116292 0.91309864 0.00043574
0.41117241 0.66319804 0.00057473
0.16090111 0.91325044 0.00067583
0.91103107 0.41298936 0.00071636
0.91138047 0.16281253 0.00097565
0.66127736 0.41294977 0.00069127
0.16130059 0.16317076 0.00082978
0.91091093 0.91309478 0.00078681
0.91070080 0.66318724 0.00049490
0.66101560 0.91294445 0.00065333
0.16085181 0.66318388 0.00037835
0.66125511 0.16261706 0.00083560
0.41132753 0.41278359 0.00054301
0.41116592 0.16290292 0.00097760
0.16115375 0.41281031 0.00072673
0.74459886 0.74602019 0.07974787
0.74511703 0.49578203 0.07964022
0.49478994 0.74632951 0.07954641
0.99469111 0.49598277 0.07950889
0.49490138 0.99589145 0.07988565
0.24534682 0.24647481 0.08027870
0.24478788 0.99677425 0.07952347
0.99554964 0.24604338 0.07995936
0.49506589 0.49575366 0.07931626
0.24445252 0.74619666 0.07919662
0.24492913 0.49575324 0.07930190
0.99451926 0.74591354 0.07943942
0.74508636 0.24561301 0.07972434
0.74447081 0.99598683 0.07996553
0.49470955 0.24603363 0.07993401
0.99474984 0.99605855 0.08000020
0.32873602 0.32947519 0.15803189
0.07785369 0.57894061 0.15668616
0.07866094 0.32900890 0.15786274
0.82828621 0.57850368 0.15735618
0.57801627 0.07900774 0.15790039
0.57811747 0.82917526 0.15768883
0.32809548 0.07963169 0.15784713
0.82789244 0.82981018 0.15740462
0.57916291 0.57896934 0.15686949
0.57959363 0.32835955 0.15694166
0.32845463 0.57981313 0.15620389
0.83011755 0.32756804 0.15728832
0.32684932 0.83162918 0.15663342
0.07826069 0.07965689 0.15787352
0.07772504 0.83014285 0.15716028
0.82851920 0.07904094 0.15785131
0.41151445 0.41173201 0.23482027
0.41160128 0.16108014 0.23724205
0.15884393 0.41304386 0.23643904
0.66216856 0.16145746 0.23669864
0.16062148 0.66460884 0.23440300
0.91106985 0.91269165 0.23705840
0.90970394 0.66349964 0.23562089
0.66141530 0.91243421 0.23709254
0.16136596 0.16201219 0.23728926
0.91135316 0.41216425 0.23689440
0.91190732 0.16185090 0.23724548
0.66464342 0.41202259 0.23518280
0.41140837 0.91342856 0.23691795
0.41209740 0.66659585 0.23409053
0.16138814 0.91340807 0.23683026
0.66182810 0.66280216 0.23686683
0.54878007 0.39325734 0.32011043
0.44782526 0.55732745 0.30419579
0.25100642 0.49930486 0.32577010
0.10466638 0.63067752 0.32409749
0.44286740 0.48461976 0.31712950
0.15384475 0.53113974 0.32273468
0.59156780 0.39091413 0.38268483
0.33362784 0.51872744 0.40100130
0.46937129 0.41201262 0.40386272
position of ions in cartesian coordinates (Angst):
11.00427095 6.36746757 0.01853021
9.62023788 8.76714992 0.01265930
8.23503178 6.36772019 0.01669729
6.84645192 8.76860743 0.01963449
12.38989521 3.96533241 0.02081199
11.00692639 1.56325045 0.02834499
9.62068154 3.96495229 0.02008306
2.69285222 1.56669001 0.02410711
15.16087228 8.76711286 0.02285873
13.77319281 6.36761649 0.01437804
12.38947460 8.76566946 0.01898081
5.45967403 6.36758423 0.01099198
8.23272817 1.56137364 0.02427620
6.84859177 3.96335671 0.01577575
5.46159918 1.56411833 0.02840164
4.07508841 3.96361326 0.02111326
12.39081761 7.16294008 2.31686795
11.00937995 4.76026926 2.31374045
9.62292599 7.16591003 2.31101505
13.77749540 4.76219667 2.30992500
11.00759549 9.56208811 2.32087079
4.08645608 2.36653688 2.33228984
8.23950608 9.57056434 2.31034859
12.40148749 2.36239449 2.32301224
8.23693090 4.75999686 2.30432864
6.84672381 7.16463447 2.30085280
5.46368753 4.75999283 2.30391144
15.16106867 7.16191608 2.30790673
9.62224063 2.35826228 2.31618434
13.77507533 9.56300390 2.32319149
6.84866986 2.36230088 2.32227576
16.55029128 9.56369252 2.32419874
5.47109213 3.16346806 4.59120752
4.07248394 5.55871940 4.55211082
2.69595007 3.15899096 4.58629331
12.39003153 5.55452420 4.57157652
6.84638351 0.75859570 4.58738713
11.00602114 7.96135652 4.58124080
4.07899575 0.76458658 4.58583980
13.77877069 7.96745273 4.57298381
9.63060799 5.55899525 4.55743700
8.24614067 3.15275620 4.55953371
6.85570807 5.56709693 4.53809971
11.01928641 3.14515649 4.56960502
8.23383967 7.98491793 4.55057859
1.30924231 0.76482854 4.58660649
5.46358450 7.97064687 4.56588515
9.62386828 0.75891447 4.58596124
6.84483475 3.95325992 6.82209515
5.45632149 1.54661684 6.89245369
4.05077434 3.96585570 6.86912432
8.23642731 1.55023970 6.87666632
5.46501958 6.38126604 6.80997245
15.16039948 8.76324219 6.88711822
13.76387249 6.37061601 6.84535509
12.39107755 8.76077037 6.88811007
2.68715449 1.55556596 6.89382526
12.38889223 3.95741009 6.88235362
11.00743678 1.55401732 6.89255334
9.65286093 3.95604994 6.83262752
9.62478805 8.77031766 6.88303781
8.26412264 6.40034438 6.80089444
6.85272538 8.77012092 6.88049020
11.01183160 6.36391913 6.88155265
8.26427144 3.77587470 9.29997998
8.05450998 5.35119985 8.83762131
5.55075406 4.79409384 9.46440705
4.65655447 6.05547323 9.41581369
7.59649129 4.65309431 9.21337678
4.65000746 5.09975760 9.37622077
8.72566522 3.75337629 11.11791721
6.57443750 4.98058045 11.65005484
7.48784325 3.95595421 11.73318599
--------------------------------------------------------------------------------------------------------
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 4626 (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) : 0.4230976E+04 (-0.2539301E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14408.258071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007375 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965638
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403265.26029794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19026001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00031389
eigenvalues EBANDS = 2461.35243401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.97635786 eV
energy without entropy = 4230.97604397 energy(sigma->0) = 4230.97625323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4333716E+04 (-0.3934627E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14408.258071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007375 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965638
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403265.26029794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19026001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00042725
eigenvalues EBANDS = -1872.36388986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.73985264 eV
energy without entropy = -102.74027989 energy(sigma->0) = -102.73999506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3232803E+03 (-0.3020999E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14408.258071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007375 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965638
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403265.26029794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19026001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00949049
eigenvalues EBANDS = -2195.65326856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.02016810 eV
energy without entropy = -426.02965859 energy(sigma->0) = -426.02333160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8446096E+01 (-0.8345763E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14408.258071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007375 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965638
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403265.26029794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19026001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01121312
eigenvalues EBANDS = -2204.10108689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.46626380 eV
energy without entropy = -434.47747692 energy(sigma->0) = -434.47000151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2939100E+00 (-0.2931623E+00)
number of electron 674.0000009 magnetization 69.8699123
augmentation part 188.3655595 magnetization 53.6485968
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14408.258071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10259E+02 rms(broyden)= 0.10259E+02
rms(prec ) = 0.10334E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965638
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403265.26029794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19026001
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01128593
eigenvalues EBANDS = -2204.39506973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.76017383 eV
energy without entropy = -434.77145976 energy(sigma->0) = -434.76393581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4571674E+02 (-0.1115472E+02)
number of electron 674.0000010 magnetization 67.1502501
augmentation part 199.5894482 magnetization 50.5156771
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.888049 electrons x Angstroem
Tr[quadrupol] -14394.585961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023071 eV
added-field ion interaction 7.465449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74320E+01 rms(broyden)= 0.74315E+01
rms(prec ) = 0.80034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09465912
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402421.47037695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.98517974
PAW double counting = 52331.76397556 -50623.84504623
entropy T*S EENTRO = 0.00558793
eigenvalues EBANDS = -2924.75947805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04343107 eV
energy without entropy = -389.04901900 energy(sigma->0) = -389.04529372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.4713729E+03 (-0.5256866E+02)
number of electron 674.0000009 magnetization 65.6525369
augmentation part 180.6549503 magnetization 45.9203227
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -7.010309 electrons x Angstroem
Tr[quadrupol] -14402.344628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.437713 eV
added-field ion interaction -351.757270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15477E+02 rms(broyden)= 0.15477E+02
rms(prec ) = 0.20933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.0689 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1000.45729830
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403275.27483052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89716076
PAW double counting = 56439.08955070 -54763.77259046
entropy T*S EENTRO = 0.00810435
eigenvalues EBANDS = -2142.00304762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -860.41628667 eV
energy without entropy = -860.42439102 energy(sigma->0) = -860.41898812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9975
total energy-change (2. order) : 0.3578551E+03 (-0.1199327E+02)
number of electron 674.0000010 magnetization 62.8139299
augmentation part 195.2849262 magnetization 50.9599116
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.987101 electrons x Angstroem
Tr[quadrupol] -14410.729015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.115515 eV
added-field ion interaction 87.849582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93650E+01 rms(broyden)= 0.93646E+01
rms(prec ) = 0.10499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.3993 0.3123 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.38634860
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403032.42627211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38291125
PAW double counting = 58491.66189699 -56841.07372734
entropy T*S EENTRO = 0.00244163
eigenvalues EBANDS = -2442.67689915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -502.56123232 eV
energy without entropy = -502.56367395 energy(sigma->0) = -502.56204620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.7257777E+02 (-0.7024025E+01)
number of electron 674.0000010 magnetization 59.9454593
augmentation part 199.3219783 magnetization 50.0407250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.796222 electrons x Angstroem
Tr[quadrupol] -14388.481482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018547 eV
added-field ion interaction -28.074069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62559E+01 rms(broyden)= 0.62555E+01
rms(prec ) = 0.85780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.7111 0.6729 0.3744 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.55966558
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402400.28922348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20122138
PAW double counting = 61434.05266069 -59813.64200841
entropy T*S EENTRO = 0.00877920
eigenvalues EBANDS = -2861.05662469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.98346192 eV
energy without entropy = -429.99224112 energy(sigma->0) = -429.98638832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) : 0.4992620E+02 (-0.4223567E+01)
number of electron 674.0000010 magnetization 57.8758713
augmentation part 200.1062312 magnetization 43.6241408
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.456826 electrons x Angstroem
Tr[quadrupol] -14417.818615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176582 eV
added-field ion interaction -115.946290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37952E+01 rms(broyden)= 0.37951E+01
rms(prec ) = 0.54645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
1.8134 0.6459 0.6459 0.3543 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.52940965
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403078.34677257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00960146
PAW double counting = 62032.01510095 -60405.24945060
entropy T*S EENTRO = -0.02483743
eigenvalues EBANDS = -2056.17238599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05726671 eV
energy without entropy = -380.03242928 energy(sigma->0) = -380.04898757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.6040509E+01 (-0.2331473E+01)
number of electron 674.0000010 magnetization 56.1354771
augmentation part 200.3053489 magnetization 39.8781922
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.749796 electrons x Angstroem
Tr[quadrupol] -14430.543246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016447 eV
added-field ion interaction -37.622619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46532E+01 rms(broyden)= 0.46527E+01
rms(prec ) = 0.60398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.1342 0.6762 0.4792 0.4792 0.1245 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.01321555
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403269.10027073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.45290730
PAW double counting = 62615.51408533 -60990.51901490
entropy T*S EENTRO = -0.01360083
eigenvalues EBANDS = -1948.62716544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.09777590 eV
energy without entropy = -386.08417507 energy(sigma->0) = -386.09324229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.1153054E+02 (-0.6637181E+00)
number of electron 674.0000010 magnetization 55.3398106
augmentation part 200.3932347 magnetization 39.3942424
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.295844 electrons x Angstroem
Tr[quadrupol] -14425.372485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002560 eV
added-field ion interaction -13.961930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31141E+01 rms(broyden)= 0.31140E+01
rms(prec ) = 0.39729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.0333 0.5888 0.5888 0.5153 0.5153 0.1242 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68779051
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403158.26668819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.87210975
PAW double counting = 63426.59050459 -61810.32439530
entropy T*S EENTRO = 0.00160618
eigenvalues EBANDS = -2061.31023604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.56724069 eV
energy without entropy = -374.56884687 energy(sigma->0) = -374.56777609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.2650899E+01 (-0.3892688E+00)
number of electron 674.0000010 magnetization 54.5009603
augmentation part 201.1775056 magnetization 38.3917392
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.182749 electrons x Angstroem
Tr[quadrupol] -14415.728620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction 6.988819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21657E+01 rms(broyden)= 0.21656E+01
rms(prec ) = 0.27929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
2.0630 0.6239 0.6239 0.1243 0.4710 0.4710 0.4210 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.64012316
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402928.12919354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92325744
PAW double counting = 63125.52936245 -61508.18320931
entropy T*S EENTRO = 0.00118623
eigenvalues EBANDS = -2308.87993576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.91634152 eV
energy without entropy = -371.91752775 energy(sigma->0) = -371.91673693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.7093779E+00 (-0.1849379E+00)
number of electron 674.0000010 magnetization 52.8725623
augmentation part 201.1966877 magnetization 37.3736825
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.348354 electrons x Angstroem
Tr[quadrupol] -14410.263780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003550 eV
added-field ion interaction 12.282655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13734E+01 rms(broyden)= 0.13733E+01
rms(prec ) = 0.15299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.1111 0.7660 0.7660 0.4729 0.4729 0.5154 0.1243 0.2604 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.93138616
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402825.53881354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.94029343
PAW double counting = 63193.47356777 -61576.72212574
entropy T*S EENTRO = -0.01834397
eigenvalues EBANDS = -2413.87375137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.62571944 eV
energy without entropy = -372.60737548 energy(sigma->0) = -372.61960479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.4743416E+01 (-0.1259915E+00)
number of electron 674.0000010 magnetization 51.0319807
augmentation part 201.1891336 magnetization 35.6532005
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.509091 electrons x Angstroem
Tr[quadrupol] -14405.423013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007582 eV
added-field ion interaction 14.912229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13582E+01 rms(broyden)= 0.13581E+01
rms(prec ) = 0.15162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.0757 0.7873 0.7873 0.7009 0.7009 0.4240 0.4240 0.1243 0.2500 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55692802
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402747.05586191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.12401989
PAW double counting = 63388.00631094 -61772.11663772
entropy T*S EENTRO = -0.00923371
eigenvalues EBANDS = -2495.05672834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.36913501 eV
energy without entropy = -377.35990130 energy(sigma->0) = -377.36605711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.3599679E+01 (-0.1373776E+00)
number of electron 674.0000010 magnetization 48.6971474
augmentation part 200.8603766 magnetization 33.2903383
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.413640 electrons x Angstroem
Tr[quadrupol] -14406.228532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005005 eV
added-field ion interaction 24.457693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12182E+01 rms(broyden)= 0.12182E+01
rms(prec ) = 0.13910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
1.9904 1.0978 1.0978 0.7567 0.7567 0.4412 0.4412 0.1243 0.3184 0.2765
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.10496890
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402780.49934525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.93692071
PAW double counting = 63390.73916716 -61772.60723537
entropy T*S EENTRO = -0.00648923
eigenvalues EBANDS = -2474.81886827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.96881354 eV
energy without entropy = -380.96232431 energy(sigma->0) = -380.96665047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.4848466E+01 (-0.1963859E+00)
number of electron 674.0000010 magnetization 46.0588276
augmentation part 200.4177005 magnetization 31.0353488
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.251417 electrons x Angstroem
Tr[quadrupol] -14408.251953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction 17.866297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92202E+00 rms(broyden)= 0.92199E+00
rms(prec ) = 0.99206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0796 1.3359 1.3359 0.7274 0.7274 0.6234 0.3865 0.3865 0.1243 0.2779
0.2352 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.51672915
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402847.77102386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49773729
PAW double counting = 63323.81399079 -61702.80814810
entropy T*S EENTRO = -0.00520803
eigenvalues EBANDS = -2405.24342454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.81727949 eV
energy without entropy = -385.81207146 energy(sigma->0) = -385.81554348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.4017170E+01 (-0.1194013E+00)
number of electron 674.0000010 magnetization 43.8660803
augmentation part 200.3272508 magnetization 29.3256156
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.238099 electrons x Angstroem
Tr[quadrupol] -14407.533259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001658 eV
added-field ion interaction 16.919879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73259E+00 rms(broyden)= 0.73257E+00
rms(prec ) = 0.85316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.2233 1.5953 1.2453 0.7273 0.7273 0.6809 0.4302 0.4302 0.3986 0.1243
0.2548 0.2548 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.57050196
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402849.83981817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.80422214
PAW double counting = 63321.35479663 -61699.82542626
entropy T*S EENTRO = -0.00770925
eigenvalues EBANDS = -2404.07308430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.83444944 eV
energy without entropy = -389.82674019 energy(sigma->0) = -389.83187969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.3262578E+01 (-0.8280645E-01)
number of electron 674.0000010 magnetization 41.1569095
augmentation part 200.3999548 magnetization 27.4092717
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.311467 electrons x Angstroem
Tr[quadrupol] -14406.036273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002838 eV
added-field ion interaction 22.133598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87624E+00 rms(broyden)= 0.87623E+00
rms(prec ) = 0.11002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.1724 2.1724 0.7781 0.7781 0.9119 0.9119 0.5740 0.4237 0.4237 0.1243
0.3094 0.2716 0.2325 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.78304162
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402817.62166339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.72487443
PAW double counting = 63294.77038601 -61673.57973502
entropy T*S EENTRO = -0.01538662
eigenvalues EBANDS = -2442.34061209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.09702726 eV
energy without entropy = -393.08164063 energy(sigma->0) = -393.09189838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.3481970E+01 (-0.1118260E+00)
number of electron 674.0000010 magnetization 39.4786042
augmentation part 200.4521864 magnetization 26.9171886
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.391551 electrons x Angstroem
Tr[quadrupol] -14405.130281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004485 eV
added-field ion interaction 25.488113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86297E+00 rms(broyden)= 0.86296E+00
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
2.2500 2.2500 0.9411 0.9411 0.8040 0.8040 0.5351 0.5351 0.3855 0.3855
0.1243 0.2932 0.2412 0.2412 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.13590910
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402796.28903567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.34633447
PAW double counting = 63164.09969918 -61542.35614192
entropy T*S EENTRO = -0.01459738
eigenvalues EBANDS = -2468.68323254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.57899696 eV
energy without entropy = -396.56439958 energy(sigma->0) = -396.57413117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.1640893E+01 (-0.4069777E-01)
number of electron 674.0000010 magnetization 36.3279806
augmentation part 200.4605391 magnetization 24.4429695
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.419576 electrons x Angstroem
Tr[quadrupol] -14405.030149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005150 eV
added-field ion interaction 26.060551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79437E+00 rms(broyden)= 0.79436E+00
rms(prec ) = 0.96673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
2.5951 2.1744 1.1906 1.1906 0.7377 0.7377 0.6718 0.6718 0.4026 0.4026
0.1243 0.3178 0.2532 0.2532 0.1890 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.70768267
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402793.38169883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.18291040
PAW double counting = 63102.52813961 -61480.50501163
entropy T*S EENTRO = -0.01911499
eigenvalues EBANDS = -2472.91486497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21988993 eV
energy without entropy = -398.20077495 energy(sigma->0) = -398.21351827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.2602799E+01 (-0.8846758E-01)
number of electron 674.0000010 magnetization 32.2121206
augmentation part 200.4067027 magnetization 21.5131704
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.427022 electrons x Angstroem
Tr[quadrupol] -14405.239213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005335 eV
added-field ion interaction 25.248954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75046E+00 rms(broyden)= 0.75045E+00
rms(prec ) = 0.90596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
3.4857 2.2126 1.4492 1.4492 0.7348 0.7348 0.6997 0.6997 0.5387 0.4105
0.4105 0.1243 0.3063 0.2640 0.2364 0.1890 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.89590045
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402798.86617014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.34583790
PAW double counting = 63045.69909182 -61423.54358797
entropy T*S EENTRO = -0.01718243
eigenvalues EBANDS = -2467.51864670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.82268926 eV
energy without entropy = -400.80550683 energy(sigma->0) = -400.81696179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) :-0.2941433E+01 (-0.1064476E+00)
number of electron 674.0000010 magnetization 29.9839436
augmentation part 200.2657598 magnetization 21.0866704
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.320878 electrons x Angstroem
Tr[quadrupol] -14406.537320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003012 eV
added-field ion interaction 18.972839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70327E+00 rms(broyden)= 0.70326E+00
rms(prec ) = 0.82669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
3.7505 2.3452 1.5242 1.5242 0.7409 0.7409 0.6879 0.6879 0.5998 0.4070
0.4070 0.1243 0.3177 0.2662 0.2316 0.2316 0.1901 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.62210817
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402827.01905992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.15663252
PAW double counting = 62973.01665793 -61350.52062858
entropy T*S EENTRO = -0.02465310
eigenvalues EBANDS = -2434.17724665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76412180 eV
energy without entropy = -403.73946870 energy(sigma->0) = -403.75590410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.1422404E+01 (-0.2963779E-01)
number of electron 674.0000010 magnetization 28.7184774
augmentation part 200.1983509 magnetization 20.7003720
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.230882 electrons x Angstroem
Tr[quadrupol] -14407.682267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 11.584985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57118E+00 rms(broyden)= 0.57118E+00
rms(prec ) = 0.64575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
3.8758 2.3468 1.5542 1.5542 0.7424 0.7424 0.6874 0.6874 0.5551 0.4097
0.4097 0.1243 0.2743 0.2743 0.3149 0.2646 0.2353 0.1890 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23570666
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402847.12796847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99529136
PAW double counting = 62905.74493530 -61282.81737355
entropy T*S EENTRO = -0.02266880
eigenvalues EBANDS = -2407.37651642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.18652611 eV
energy without entropy = -405.16385731 energy(sigma->0) = -405.17896984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.1145085E+01 (-0.9889768E-02)
number of electron 674.0000010 magnetization 26.0022127
augmentation part 200.1719756 magnetization 18.5230830
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.175161 electrons x Angstroem
Tr[quadrupol] -14408.277802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction 8.266449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53793E+00 rms(broyden)= 0.53793E+00
rms(prec ) = 0.59700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
4.1018 2.3012 1.6060 1.6060 0.7442 0.7442 0.6855 0.6855 0.5584 0.5584
0.4757 0.4125 0.4125 0.1243 0.3073 0.2633 0.2366 0.1987 0.1889 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91783338
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402856.26480929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99059493
PAW double counting = 62879.69099753 -61256.66145391
entropy T*S EENTRO = -0.02472430
eigenvalues EBANDS = -2395.16211732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.33161117 eV
energy without entropy = -406.30688688 energy(sigma->0) = -406.32336974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12014
total energy-change (2. order) :-0.1680779E+01 (-0.2888620E-01)
number of electron 674.0000010 magnetization 25.2410475
augmentation part 200.1389838 magnetization 19.0875679
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.073377 electrons x Angstroem
Tr[quadrupol] -14409.590223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 6.090100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53938E+00 rms(broyden)= 0.53937E+00
rms(prec ) = 0.58792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
4.0847 2.2792 1.5716 1.5716 0.7492 0.7492 0.4061 0.6668 0.6668 0.5807
0.5807 0.4096 0.4096 0.4288 0.1243 0.3054 0.2631 0.2369 0.1971 0.1890
0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74222440
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402871.26794937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55850461
PAW double counting = 62847.74431739 -61224.75795827
entropy T*S EENTRO = -0.02598599
eigenvalues EBANDS = -2378.18761053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01238996 eV
energy without entropy = -407.98640396 energy(sigma->0) = -408.00372796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.3420962E+00 (-0.2652575E-02)
number of electron 674.0000010 magnetization 27.0387057
augmentation part 200.1299696 magnetization 21.2748702
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.038645 electrons x Angstroem
Tr[quadrupol] -14409.723636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 2.515614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54751E+00 rms(broyden)= 0.54751E+00
rms(prec ) = 0.60014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
4.1723 1.9487 2.1527 1.5068 1.5068 0.7554 0.7554 0.7620 0.7620 0.6919
0.6919 0.4074 0.4074 0.4273 0.1243 0.3084 0.2620 0.2545 0.2380 0.1891
0.1949 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16785163
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402874.54865014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26854679
PAW double counting = 62837.65167001 -61214.66616813
entropy T*S EENTRO = -0.02443018
eigenvalues EBANDS = -2371.38537400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35448620 eV
energy without entropy = -408.33005601 energy(sigma->0) = -408.34634280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) : 0.7674746E+00 (-0.6540814E-02)
number of electron 674.0000010 magnetization 29.4738385
augmentation part 200.1708371 magnetization 22.6729599
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.113026 electrons x Angstroem
Tr[quadrupol] -14409.248493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 10.392495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53007E+00 rms(broyden)= 0.53007E+00
rms(prec ) = 0.58111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
4.6717 3.9860 2.1349 1.4764 1.4764 1.0386 1.0386 0.7525 0.7525 0.7154
0.7154 0.5571 0.4047 0.4047 0.1243 0.3383 0.2946 0.2684 0.2586 0.2373
0.1891 0.1950 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04440240
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402864.02540935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94180652
PAW double counting = 62871.20474849 -61248.39983292
entropy T*S EENTRO = -0.02604692
eigenvalues EBANDS = -2389.50874758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.58701155 eV
energy without entropy = -407.56096463 energy(sigma->0) = -407.57832925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13423
total energy-change (2. order) :-0.1979890E+00 (-0.1560418E-01)
number of electron 674.0000010 magnetization 32.3485013
augmentation part 200.2190012 magnetization 23.8587352
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.203874 electrons x Angstroem
Tr[quadrupol] -14408.739409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001216 eV
added-field ion interaction 21.787164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49880E+00 rms(broyden)= 0.49879E+00
rms(prec ) = 0.52248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
5.7029 4.9989 2.2166 1.4554 1.4554 1.1678 1.1678 0.7503 0.7503 0.7042
0.7042 0.5545 0.4036 0.4036 0.1243 0.3812 0.3393 0.3022 0.2617 0.2371
0.2464 0.1891 0.1949 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.43822920
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402849.73528493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06018421
PAW double counting = 62885.88942040 -61263.22073476
entropy T*S EENTRO = -0.01663193
eigenvalues EBANDS = -2415.38225053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.78500052 eV
energy without entropy = -407.76836859 energy(sigma->0) = -407.77945654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14096
total energy-change (2. order) :-0.6547916E+00 (-0.2185213E-01)
number of electron 674.0000010 magnetization 34.9294858
augmentation part 200.2110189 magnetization 25.2348668
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.211665 electrons x Angstroem
Tr[quadrupol] -14407.773057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction 15.041393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54099E+00 rms(broyden)= 0.54097E+00
rms(prec ) = 0.54958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
6.5100 4.9134 2.2416 1.4664 1.4664 1.1715 1.1715 0.7499 0.7499 0.7040
0.7040 0.5290 0.4033 0.4033 0.4094 0.1243 0.3483 0.3022 0.2613 0.2370
0.2461 0.1891 0.1949 0.1732 0.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69236363
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402841.74850625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97860284
PAW double counting = 62874.83046340 -61251.99839820
entropy T*S EENTRO = -0.01076778
eigenvalues EBANDS = -2417.36561755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43979209 eV
energy without entropy = -408.42902431 energy(sigma->0) = -408.43620283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) : 0.1464925E+00 (-0.4029743E-02)
number of electron 674.0000010 magnetization 25.2176918
augmentation part 200.2113713 magnetization 14.9416953
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.270952 electrons x Angstroem
Tr[quadrupol] -14406.732673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction 14.404038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61902E+00 rms(broyden)= 0.61902E+00
rms(prec ) = 0.62247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
6.3229 2.1627 1.7444 1.7444 1.5636 1.5636 1.1142 1.1142 0.7503 0.7503
0.6825 0.6825 0.5556 0.5556 0.4043 0.4043 0.1243 0.3425 0.3002 0.2598
0.2598 0.2373 0.1891 0.1948 0.2145 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05417159
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402829.64582579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30770241
PAW double counting = 62893.27348965 -61270.47230734
entropy T*S EENTRO = -0.00701962
eigenvalues EBANDS = -2428.98557832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.29329961 eV
energy without entropy = -408.28627998 energy(sigma->0) = -408.29095973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15162
total energy-change (2. order) :-0.2028654E+01 (-0.6456546E-01)
number of electron 674.0000010 magnetization 18.5782829
augmentation part 200.1515150 magnetization 11.4175695
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.061151 electrons x Angstroem
Tr[quadrupol] -14410.763437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.703468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47913E+00 rms(broyden)= 0.47911E+00
rms(prec ) = 0.49053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
8.7633 2.0266 2.0266 2.1231 1.6903 1.6903 1.1736 1.1736 0.7501 0.7501
0.7439 0.7439 0.6138 0.6138 0.4047 0.4047 0.1243 0.3579 0.3150 0.2949
0.2659 0.2530 0.2373 0.1733 0.1891 0.1942 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94870411
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402889.18419558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05138048
PAW double counting = 62804.29288722 -61181.15605997
entropy T*S EENTRO = -0.02233990
eigenvalues EBANDS = -2352.43439736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32195319 eV
energy without entropy = -410.29961328 energy(sigma->0) = -410.31450655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14887
total energy-change (2. order) :-0.1452166E+01 (-0.5856096E-01)
number of electron 674.0000010 magnetization 11.9189073
augmentation part 200.0188811 magnetization 7.7616135
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.374400 electrons x Angstroem
Tr[quadrupol] -14415.033225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004101 eV
added-field ion interaction -9.849816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57561E+00 rms(broyden)= 0.57559E+00
rms(prec ) = 0.60842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
11.7423 2.0915 2.0915 2.0700 1.8348 1.8348 1.1786 1.1786 0.7508 0.7508
0.7855 0.7855 0.6070 0.6070 0.4046 0.4046 0.4553 0.1243 0.3581 0.3015
0.2926 0.2622 0.2372 0.2472 0.1733 0.1950 0.1890 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79836485
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402949.16257348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86792918
PAW double counting = 62761.41677267 -61138.13253287
entropy T*S EENTRO = -0.02258746
eigenvalues EBANDS = -2285.72155962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77411892 eV
energy without entropy = -411.75153146 energy(sigma->0) = -411.76658976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14195
total energy-change (2. order) :-0.1257013E+01 (-0.2793930E-01)
number of electron 674.0000010 magnetization 5.6021135
augmentation part 199.9615281 magnetization 3.8039723
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.572883 electrons x Angstroem
Tr[quadrupol] -14417.654626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009601 eV
added-field ion interaction -35.582668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52479E+00 rms(broyden)= 0.52477E+00
rms(prec ) = 0.56834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
14.5112 1.9600 1.9600 2.0717 1.9417 1.9417 1.0856 1.0856 0.8782 0.8782
0.7518 0.7518 0.6266 0.6266 0.5035 0.4043 0.4043 0.3902 0.1243 0.3371
0.2982 0.2630 0.2630 0.2373 0.2531 0.1733 0.1950 0.1891 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.06001177
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402991.05895735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62016756
PAW double counting = 62726.80314080 -61103.66890633
entropy T*S EENTRO = 0.00447899
eigenvalues EBANDS = -2217.97313497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03113172 eV
energy without entropy = -413.03561071 energy(sigma->0) = -413.03262472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13154
total energy-change (2. order) :-0.7590293E+00 (-0.1783259E-01)
number of electron 674.0000010 magnetization 4.1991410
augmentation part 199.9946727 magnetization 3.2896378
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.757728 electrons x Angstroem
Tr[quadrupol] -14419.528668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016797 eV
added-field ion interaction -56.106772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35017E+00 rms(broyden)= 0.35017E+00
rms(prec ) = 0.40030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
14.9550 1.9155 1.9155 2.0698 1.9598 1.9598 1.0599 1.0599 0.9221 0.9221
0.7520 0.7520 0.6168 0.6168 0.4044 0.4044 0.4373 0.4373 0.1243 0.3453
0.2902 0.2751 0.2751 0.2596 0.2380 0.2288 0.1733 0.1950 0.1891 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.52871234
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403017.19096567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79832438
PAW double counting = 62674.66600470 -61051.65433782
entropy T*S EENTRO = 0.01004522
eigenvalues EBANDS = -2171.13001200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79016104 eV
energy without entropy = -413.80020625 energy(sigma->0) = -413.79350944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.2055738E+00 (-0.1725183E-02)
number of electron 674.0000010 magnetization 4.4217377
augmentation part 200.0101794 magnetization 3.7923671
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.786959 electrons x Angstroem
Tr[quadrupol] -14419.699459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018118 eV
added-field ion interaction -62.967116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31217E+00 rms(broyden)= 0.31217E+00
rms(prec ) = 0.36374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
14.9259 1.9414 1.9414 2.0224 1.9546 1.9546 1.1282 1.1282 0.8881 0.8881
0.7527 0.7527 0.6204 0.6204 0.5401 0.5401 0.4043 0.4043 0.4378 0.3595
0.1243 0.3069 0.2900 0.2620 0.2496 0.2369 0.2244 0.1733 0.1950 0.1891
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.66704816
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403019.14668197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54438325
PAW double counting = 62672.46091129 -61049.58839545
entropy T*S EENTRO = 0.00401279
eigenvalues EBANDS = -2162.11908072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99573484 eV
energy without entropy = -413.99974763 energy(sigma->0) = -413.99707243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10294
total energy-change (2. order) :-0.1417477E+00 (-0.7637124E-03)
number of electron 674.0000010 magnetization 4.0086112
augmentation part 200.0213229 magnetization 3.3828682
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.767478 electrons x Angstroem
Tr[quadrupol] -14419.367223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017232 eV
added-field ion interaction -63.698291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28818E+00 rms(broyden)= 0.28818E+00
rms(prec ) = 0.33888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
16.8932 1.9232 1.9232 2.0660 2.0660 1.6299 1.6299 1.5946 0.9335 0.9335
0.7504 0.7504 0.7711 0.7711 0.6123 0.6123 0.5513 0.4045 0.4045 0.3696
0.1243 0.3199 0.3007 0.2686 0.2644 0.2373 0.2489 0.1950 0.1890 0.1883
0.1733 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.93675893
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -403012.22252478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35440499
PAW double counting = 62689.34083913 -61066.65727653
entropy T*S EENTRO = 0.00429208
eigenvalues EBANDS = -2168.07604418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13748254 eV
energy without entropy = -414.14177463 energy(sigma->0) = -414.13891324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12870
total energy-change (2. order) :-0.5306700E+00 (-0.4713747E-02)
number of electron 674.0000010 magnetization 1.6228877
augmentation part 200.0894551 magnetization 1.1218816
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.764089 electrons x Angstroem
Tr[quadrupol] -14418.999500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017080 eV
added-field ion interaction -61.137235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21166E+00 rms(broyden)= 0.21166E+00
rms(prec ) = 0.23801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
19.8588 2.3437 2.3437 1.7781 1.7781 1.7318 1.7318 1.4523 1.0026 1.0026
0.7505 0.7505 0.7373 0.7373 0.6302 0.6302 0.5946 0.4046 0.4046 0.4316
0.1243 0.3543 0.3000 0.3000 0.2642 0.2585 0.2372 0.2469 0.1950 0.1891
0.1881 0.1733 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.49796625
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402986.81927222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59071750
PAW double counting = 62730.05428480 -61108.12627779
entropy T*S EENTRO = 0.00242525
eigenvalues EBANDS = -2195.05006418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66815259 eV
energy without entropy = -414.67057784 energy(sigma->0) = -414.66896101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.1786325E+00 (-0.3454058E-02)
number of electron 674.0000010 magnetization 0.6721737
augmentation part 200.1445130 magnetization 0.6463389
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.813731 electrons x Angstroem
Tr[quadrupol] -14419.541492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019371 eV
added-field ion interaction -62.681392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16207E+00 rms(broyden)= 0.16207E+00
rms(prec ) = 0.18634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
21.9203 2.5362 2.5362 1.7448 1.7448 1.7069 1.7069 1.4530 1.0939 1.0939
0.7511 0.7511 0.7799 0.7799 0.6431 0.6431 0.6074 0.5443 0.4046 0.4046
0.1243 0.3673 0.3363 0.3021 0.2862 0.2634 0.2373 0.2522 0.2463 0.1950
0.1891 0.1881 0.1733 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.95151826
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402979.13284507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23280125
PAW double counting = 62717.14839327 -61095.52062303
entropy T*S EENTRO = 0.00062062
eigenvalues EBANDS = -2200.70871823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84678512 eV
energy without entropy = -414.84740574 energy(sigma->0) = -414.84699199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.5721110E-01 (-0.9865682E-03)
number of electron 674.0000010 magnetization 0.7907605
augmentation part 200.1543700 magnetization 0.9406778
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.808935 electrons x Angstroem
Tr[quadrupol] -14419.631667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019144 eV
added-field ion interaction -59.898423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16283E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.19617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
22.2324 2.6343 2.6343 1.7492 1.7492 1.7237 1.7237 1.3961 1.1359 1.1359
0.7513 0.7513 0.7876 0.7876 0.6411 0.6411 0.5763 0.5763 0.4045 0.4045
0.1243 0.3704 0.3704 0.3180 0.2883 0.2883 0.2642 0.2371 0.2489 0.2456
0.1950 0.1891 0.1880 0.1733 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.73471470
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402970.80651691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09209378
PAW double counting = 62717.64950068 -61096.11272190
entropy T*S EENTRO = 0.00044810
eigenvalues EBANDS = -2211.64358247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90399621 eV
energy without entropy = -414.90444431 energy(sigma->0) = -414.90414558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.1063398E+00 (-0.5079159E-03)
number of electron 674.0000010 magnetization 1.0495105
augmentation part 200.1613774 magnetization 1.1667700
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.772253 electrons x Angstroem
Tr[quadrupol] -14419.245550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017447 eV
added-field ion interaction -54.878186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14350E+00 rms(broyden)= 0.14350E+00
rms(prec ) = 0.17798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
22.4027 2.7576 2.7576 1.7570 1.7570 1.7348 1.7348 1.2961 1.1661 1.1661
0.7512 0.7512 0.8688 0.8688 0.6807 0.6807 0.6117 0.6117 0.5648 0.4045
0.4045 0.3904 0.1243 0.3465 0.2996 0.2996 0.2651 0.2606 0.2481 0.2370
0.2370 0.1950 0.1891 0.1880 0.1733 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.75664846
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402956.08200901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91475486
PAW double counting = 62730.10166086 -61108.68310436
entropy T*S EENTRO = 0.00023770
eigenvalues EBANDS = -2231.20059234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01033603 eV
energy without entropy = -415.01057372 energy(sigma->0) = -415.01041526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11605
total energy-change (2. order) :-0.1139120E+00 (-0.1042752E-02)
number of electron 674.0000010 magnetization 1.2402096
augmentation part 200.1742733 magnetization 1.2945738
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.710736 electrons x Angstroem
Tr[quadrupol] -14418.366236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014778 eV
added-field ion interaction -48.386074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12217E+00 rms(broyden)= 0.12217E+00
rms(prec ) = 0.14578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
22.4990 2.8172 2.8172 1.7603 1.7603 1.7268 1.7268 1.2102 1.2102 1.1153
1.0457 1.0457 0.7509 0.7509 0.7175 0.7175 0.6292 0.6292 0.5665 0.4045
0.4045 0.3932 0.1243 0.3507 0.3025 0.3009 0.2732 0.2627 0.2374 0.2471
0.2471 0.1950 0.1733 0.1703 0.1891 0.1880 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.25142962
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402929.19666158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68968181
PAW double counting = 62741.34049702 -61120.03722442
entropy T*S EENTRO = -0.00032602
eigenvalues EBANDS = -2264.35371231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12424807 eV
energy without entropy = -415.12392205 energy(sigma->0) = -415.12413939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11869
total energy-change (2. order) :-0.9070375E-01 (-0.1104127E-02)
number of electron 674.0000010 magnetization 1.2654027
augmentation part 200.1912415 magnetization 1.2644216
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.637526 electrons x Angstroem
Tr[quadrupol] -14417.344812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011890 eV
added-field ion interaction -39.597778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85656E-01 rms(broyden)= 0.85654E-01
rms(prec ) = 0.94859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
22.5756 2.8173 2.8173 1.7664 1.7664 1.7229 1.6931 1.6931 1.0706 1.0706
1.0906 1.0906 0.7507 0.7507 0.7288 0.7288 0.6261 0.6261 0.5390 0.4045
0.4045 0.4438 0.1243 0.3752 0.3543 0.3042 0.3001 0.2681 0.2629 0.2486
0.2371 0.2379 0.1950 0.1891 0.1880 0.1733 0.1696 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.04261333
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402897.33480662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47606192
PAW double counting = 62745.56282979 -61124.32185550
entropy T*S EENTRO = -0.00066063
eigenvalues EBANDS = -2304.82120191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21495181 eV
energy without entropy = -415.21429118 energy(sigma->0) = -415.21473160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.1322600E+00 (-0.5469279E-03)
number of electron 674.0000010 magnetization 1.2401036
augmentation part 200.2052535 magnetization 1.2025065
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.573723 electrons x Angstroem
Tr[quadrupol] -14416.398016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009629 eV
added-field ion interaction -33.923091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64030E-01 rms(broyden)= 0.64029E-01
rms(prec ) = 0.66018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
22.5902 2.9050 2.9050 2.1213 1.7745 1.7745 1.7013 1.7013 1.1001 1.1001
1.0449 1.0449 0.7508 0.7508 0.7347 0.7347 0.6281 0.6281 0.5569 0.5569
0.5147 0.4045 0.4045 0.3775 0.1243 0.3409 0.3003 0.2920 0.2656 0.2619
0.2479 0.2374 0.2401 0.1950 0.1891 0.1880 0.1733 0.1703 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.71956079
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402872.43001827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26289269
PAW double counting = 62741.20843058 -61119.93632918
entropy T*S EENTRO = -0.00076316
eigenvalues EBANDS = -2335.35305311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34721185 eV
energy without entropy = -415.34644869 energy(sigma->0) = -415.34695747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.1233885E+00 (-0.5616811E-03)
number of electron 674.0000010 magnetization 1.1763799
augmentation part 200.2204372 magnetization 1.0958831
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.493863 electrons x Angstroem
Tr[quadrupol] -14415.436821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007135 eV
added-field ion interaction -24.780608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49910E-01 rms(broyden)= 0.49908E-01
rms(prec ) = 0.51257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
22.5714 3.2502 3.2502 2.2460 1.7798 1.7798 1.7641 1.7641 1.2132 1.2132
0.7510 0.7510 0.8831 0.8831 0.8730 0.8730 0.7358 0.7358 0.6324 0.6324
0.5695 0.4045 0.4045 0.3845 0.1243 0.3536 0.3123 0.3018 0.2933 0.2654
0.2623 0.2486 0.2378 0.2378 0.1950 0.1891 0.1880 0.1733 0.1704 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.86453773
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402845.23430979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06701944
PAW double counting = 62737.68497130 -61116.37069538
entropy T*S EENTRO = -0.00069320
eigenvalues EBANDS = -2371.66349822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47060032 eV
energy without entropy = -415.46990711 energy(sigma->0) = -415.47036925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.8080305E-01 (-0.1142524E-02)
number of electron 674.0000010 magnetization 0.8704763
augmentation part 200.2450989 magnetization 0.7351429
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.365335 electrons x Angstroem
Tr[quadrupol] -14413.784056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003905 eV
added-field ion interaction -12.881366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50817E-01 rms(broyden)= 0.50814E-01
rms(prec ) = 0.54464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
22.6140 3.9615 3.0844 2.2166 1.7798 1.7798 1.7418 1.7418 1.3825 1.3825
1.1598 0.9305 0.9305 0.7509 0.7509 0.7219 0.7219 0.7691 0.6472 0.6472
0.5923 0.4045 0.4045 0.4373 0.3811 0.1243 0.3422 0.3028 0.3028 0.2837
0.2649 0.2614 0.2483 0.2376 0.2382 0.1950 0.1891 0.1880 0.1733 0.1704
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76701045
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402801.30294546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87288739
PAW double counting = 62744.20737627 -61122.93974372
entropy T*S EENTRO = -0.00068653
eigenvalues EBANDS = -2427.33736958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55140336 eV
energy without entropy = -415.55071683 energy(sigma->0) = -415.55117452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11690
total energy-change (2. order) :-0.6408224E-01 (-0.6499021E-03)
number of electron 674.0000010 magnetization 0.4086101
augmentation part 200.2633571 magnetization 0.2956515
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.291481 electrons x Angstroem
Tr[quadrupol] -14412.529317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002486 eV
added-field ion interaction -8.538027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49908E-01 rms(broyden)= 0.49906E-01
rms(prec ) = 0.55576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
22.7649 5.9547 2.3996 2.3996 2.2008 1.7786 1.7786 1.6797 1.6797 1.2541
1.2541 0.9991 0.9991 0.7509 0.7509 0.7202 0.7202 0.7110 0.7110 0.6668
0.6668 0.5624 0.4045 0.4045 0.3927 0.1243 0.3548 0.3321 0.2984 0.2984
0.2683 0.2634 0.2555 0.2484 0.2378 0.2378 0.1950 0.1891 0.1880 0.1733
0.1704 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11176894
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402771.25361231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73323083
PAW double counting = 62752.06306345 -61130.88534733
entropy T*S EENTRO = -0.00084294
eigenvalues EBANDS = -2461.56581404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61548560 eV
energy without entropy = -415.61464266 energy(sigma->0) = -415.61520462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.7256096E-01 (-0.6167240E-03)
number of electron 674.0000010 magnetization 0.2247926
augmentation part 200.2745066 magnetization 0.1913721
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.267864 electrons x Angstroem
Tr[quadrupol] -14411.055925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002099 eV
added-field ion interaction -19.035057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43054E-01 rms(broyden)= 0.43053E-01
rms(prec ) = 0.49115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
22.7453 7.5896 2.4552 2.4552 2.3150 1.7788 1.7788 1.6795 1.6795 1.2955
1.2955 1.0248 1.0248 0.7509 0.7509 0.7247 0.7247 0.7667 0.7667 0.6353
0.6353 0.5555 0.4954 0.4045 0.4045 0.1243 0.3743 0.3551 0.3238 0.2977
0.2977 0.2654 0.2626 0.2483 0.2483 0.2377 0.2377 0.1950 0.1891 0.1880
0.1733 0.1704 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.61512545
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402753.78956720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62908254
PAW double counting = 62756.13689144 -61135.02006589
entropy T*S EENTRO = -0.00084877
eigenvalues EBANDS = -2468.44073194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68804657 eV
energy without entropy = -415.68719780 energy(sigma->0) = -415.68776364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.6940433E-01 (-0.4648278E-03)
number of electron 674.0000010 magnetization 0.3064696
augmentation part 200.2742757 magnetization 0.3043117
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.238780 electrons x Angstroem
Tr[quadrupol] -14410.907121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction -11.268868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31833E-01 rms(broyden)= 0.31832E-01
rms(prec ) = 0.33991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
22.5393 8.6432 2.5395 2.4149 2.4149 1.7806 1.7806 1.6906 1.6906 1.3996
1.3996 1.0534 1.0534 0.7509 0.7509 0.8686 0.8686 0.7216 0.7216 0.6406
0.6406 0.5754 0.5754 0.4045 0.4045 0.3963 0.1243 0.3660 0.3467 0.3040
0.3040 0.2940 0.2650 0.2622 0.2486 0.2454 0.2378 0.2378 0.1950 0.1891
0.1880 0.1733 0.1704 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38174577
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402744.40750235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55223583
PAW double counting = 62761.37192332 -61140.28248849
entropy T*S EENTRO = -0.00067815
eigenvalues EBANDS = -2485.55475464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75745090 eV
energy without entropy = -415.75677274 energy(sigma->0) = -415.75722485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.6433301E-01 (-0.4136902E-03)
number of electron 674.0000010 magnetization -0.0784483
augmentation part 200.2644769 magnetization -0.1009127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.240209 electrons x Angstroem
Tr[quadrupol] -14410.802758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001688 eV
added-field ion interaction -8.469531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33674E-01 rms(broyden)= 0.33674E-01
rms(prec ) = 0.36934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
23.3780 6.6861 3.0027 1.6528 1.6528 1.9438 1.8110 1.8110 1.6811 1.6811
0.8802 0.8802 0.6968 0.6968 0.7489 0.7489 0.6249 0.6249 0.5964 0.4888
0.4888 0.3761 0.3761 0.1428 0.3393 0.3239 0.1669 0.1703 0.1732 0.1950
0.1889 0.1889 0.2994 0.2968 0.2842 0.2634 0.2374 0.2479 0.2445 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18106211
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402741.61331774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50368093
PAW double counting = 62766.63882683 -61145.54777878
entropy T*S EENTRO = -0.00083407
eigenvalues EBANDS = -2491.16549100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82178391 eV
energy without entropy = -415.82094984 energy(sigma->0) = -415.82150589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12184
total energy-change (2. order) : 0.1864222E-01 (-0.4832421E-03)
number of electron 674.0000010 magnetization 0.0186192
augmentation part 200.2451441 magnetization 0.0771511
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.315567 electrons x Angstroem
Tr[quadrupol] -14411.609041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002913 eV
added-field ion interaction -11.126615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17542E-01 rms(broyden)= 0.17536E-01
rms(prec ) = 0.18499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
23.2183 8.1702 3.0116 1.6556 1.6556 2.1129 1.9256 1.9256 1.6857 1.6857
0.9357 0.9357 0.6983 0.6983 0.7726 0.7726 0.7436 0.6268 0.6268 0.5851
0.4372 0.3891 0.3891 0.1446 0.3481 0.1669 0.1704 0.1732 0.1950 0.1889
0.1889 0.3227 0.3049 0.2960 0.2937 0.2849 0.2629 0.2375 0.2482 0.2457
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.52275348
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402762.07313186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60097479
PAW double counting = 62755.02232890 -61133.80348241
entropy T*S EENTRO = -0.00062016
eigenvalues EBANDS = -2468.25403223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80314169 eV
energy without entropy = -415.80252153 energy(sigma->0) = -415.80293497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.4540874E-01 (-0.1773875E-03)
number of electron 674.0000010 magnetization 0.0810644
augmentation part 200.2382776 magnetization 0.1050284
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.309771 electrons x Angstroem
Tr[quadrupol] -14410.739611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002807 eV
added-field ion interaction -22.937313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11332E-01 rms(broyden)= 0.11331E-01
rms(prec ) = 0.12020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
23.1662 9.5014 3.0199 2.1350 2.1350 1.6564 1.6564 1.9821 1.6584 1.6584
0.9454 0.9454 0.8510 0.8510 0.6998 0.6998 0.6694 0.6694 0.6415 0.6415
0.5032 0.4574 0.3851 0.3851 0.1317 0.3502 0.1666 0.1703 0.1732 0.1950
0.1888 0.1888 0.3245 0.3066 0.2995 0.2995 0.2745 0.2631 0.2483 0.2375
0.2436 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.71216171
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402759.70920634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56774410
PAW double counting = 62755.14503257 -61133.89324370
entropy T*S EENTRO = -0.00064805
eigenvalues EBANDS = -2458.85245853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84855043 eV
energy without entropy = -415.84790238 energy(sigma->0) = -415.84833441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.4120584E-01 (-0.1117634E-03)
number of electron 674.0000010 magnetization 0.0566920
augmentation part 200.2336011 magnetization 0.0545367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.313559 electrons x Angstroem
Tr[quadrupol] -14410.909658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002876 eV
added-field ion interaction -17.604544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96217E-02 rms(broyden)= 0.96211E-02
rms(prec ) = 0.11532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
23.1839 10.2027 3.0214 2.2210 2.2210 1.6518 1.6518 1.9705 1.6637 1.6637
0.9262 0.9262 0.9568 0.9568 0.7081 0.7081 0.7361 0.7361 0.6476 0.6476
0.5474 0.4483 0.3904 0.3904 0.3909 0.1375 0.3446 0.1667 0.1703 0.1732
0.1950 0.1888 0.1888 0.3222 0.2985 0.2985 0.2889 0.2624 0.2375 0.2484
0.2445 0.2419 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04486082
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402758.52753280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52870916
PAW double counting = 62754.01695543 -61132.74322451
entropy T*S EENTRO = -0.00079716
eigenvalues EBANDS = -2465.39079502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88975627 eV
energy without entropy = -415.88895911 energy(sigma->0) = -415.88949055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3450892E-01 (-0.3716592E-04)
number of electron 674.0000010 magnetization 0.0297162
augmentation part 200.2348486 magnetization 0.0255020
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.324037 electrons x Angstroem
Tr[quadrupol] -14411.071504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003072 eV
added-field ion interaction -15.292467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10311E-01 rms(broyden)= 0.10310E-01
rms(prec ) = 0.13853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
23.1016 10.7731 3.0032 2.2909 2.2909 2.0739 1.6594 1.6594 1.6685 1.6685
1.1485 1.1485 0.9052 0.9052 0.7175 0.7175 0.7667 0.7667 0.6458 0.6458
0.5595 0.5425 0.4456 0.1376 0.3755 0.3755 0.3441 0.3316 0.3316 0.1667
0.1703 0.1732 0.1950 0.1888 0.1888 0.2970 0.2970 0.2947 0.2684 0.2628
0.2487 0.2375 0.2438 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.35674296
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402758.96156931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49147630
PAW double counting = 62752.61750062 -61131.34822831
entropy T*S EENTRO = -0.00083836
eigenvalues EBANDS = -2467.26141690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92426519 eV
energy without entropy = -415.92342683 energy(sigma->0) = -415.92398574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.2797437E-01 (-0.2509307E-04)
number of electron 674.0000010 magnetization 0.1085695
augmentation part 200.2368981 magnetization 0.1082232
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.336892 electrons x Angstroem
Tr[quadrupol] -14411.252770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003320 eV
added-field ion interaction -13.888822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85854E-02 rms(broyden)= 0.85852E-02
rms(prec ) = 0.11879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
17.7902 7.9763 2.5894 1.8670 1.8670 2.1298 2.1298 1.2757 1.2757 1.3305
1.0950 0.8798 0.8798 0.6497 0.6497 0.6311 0.6311 0.6276 0.6276 0.5407
0.4187 0.3722 0.3722 0.3562 0.1542 0.3255 0.1664 0.1703 0.1754 0.1877
0.1953 0.2108 0.2965 0.2852 0.2832 0.2616 0.2616 0.2388 0.2480 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.76013928
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402760.58633355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46379060
PAW double counting = 62751.56750941 -61130.30813317
entropy T*S EENTRO = -0.00076329
eigenvalues EBANDS = -2467.03051665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95223956 eV
energy without entropy = -415.95147628 energy(sigma->0) = -415.95198513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.4296135E-02 (-0.1413064E-04)
number of electron 674.0000010 magnetization 0.0877151
augmentation part 200.2384275 magnetization 0.0696206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.343112 electrons x Angstroem
Tr[quadrupol] -14411.339165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003444 eV
added-field ion interaction -14.145251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54375E-02 rms(broyden)= 0.54370E-02
rms(prec ) = 0.57769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
17.7104 9.4331 2.4873 2.4873 1.6393 1.6393 1.9503 1.2395 1.2395 1.2732
1.2732 1.0585 1.0585 0.6464 0.6464 0.6550 0.6550 0.6353 0.6353 0.5741
0.4907 0.1293 0.3969 0.3698 0.3544 0.3320 0.3320 0.1661 0.1732 0.1704
0.1879 0.1953 0.2102 0.2970 0.2868 0.2777 0.2631 0.2389 0.2553 0.2485
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.50358612
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402762.60005651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46675315
PAW double counting = 62751.17370314 -61129.91785226
entropy T*S EENTRO = -0.00068938
eigenvalues EBANDS = -2464.76404776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95653570 eV
energy without entropy = -415.95584632 energy(sigma->0) = -415.95630590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9412
total energy-change (2. order) :-0.1302718E-01 (-0.9714130E-05)
number of electron 674.0000010 magnetization 0.0182138
augmentation part 200.2365134 magnetization 0.0030277
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.349101 electrons x Angstroem
Tr[quadrupol] -14411.363252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003565 eV
added-field ion interaction -14.392139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45296E-02 rms(broyden)= 0.45294E-02
rms(prec ) = 0.55900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
17.8585 9.6617 2.5718 2.5718 1.6248 1.6248 2.0116 1.3458 1.3458 1.3498
1.3498 1.0814 1.0814 0.6353 0.6353 0.6776 0.6776 0.6740 0.6740 0.5835
0.5605 0.4826 0.1347 0.3794 0.3794 0.3546 0.3309 0.3309 0.1661 0.1736
0.1704 0.1879 0.1953 0.2100 0.2968 0.2866 0.2769 0.2631 0.2533 0.2490
0.2392 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.25657717
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402763.53052993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45795592
PAW double counting = 62751.25497092 -61129.99650526
entropy T*S EENTRO = -0.00072095
eigenvalues EBANDS = -2463.59337855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96956287 eV
energy without entropy = -415.96884192 energy(sigma->0) = -415.96932256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9201
total energy-change (2. order) :-0.6522234E-02 (-0.7818606E-05)
number of electron 674.0000010 magnetization -0.0344073
augmentation part 200.2358137 magnetization -0.0356197
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.359416 electrons x Angstroem
Tr[quadrupol] -14411.418422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003779 eV
added-field ion interaction -15.889730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33121E-02 rms(broyden)= 0.33118E-02
rms(prec ) = 0.43756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
18.1920 9.6312 2.8254 2.3650 2.3650 1.6913 1.6913 1.4578 1.4578 1.3581
1.2040 0.9642 0.9642 0.9831 0.6441 0.6441 0.6897 0.6897 0.6675 0.5828
0.5828 0.5243 0.1310 0.4077 0.3686 0.3686 0.3566 0.1661 0.1735 0.1704
0.1879 0.1953 0.2095 0.3222 0.3222 0.2956 0.2859 0.2757 0.2631 0.2531
0.2492 0.2391 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75877285
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402765.88954083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45591068
PAW double counting = 62750.96705369 -61129.71114859
entropy T*S EENTRO = -0.00072067
eigenvalues EBANDS = -2459.73848004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97608511 eV
energy without entropy = -415.97536444 energy(sigma->0) = -415.97584489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8492
total energy-change (2. order) :-0.2996703E-02 (-0.5620153E-05)
number of electron 674.0000010 magnetization -0.0432404
augmentation part 200.2360001 magnetization -0.0327578
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.366825 electrons x Angstroem
Tr[quadrupol] -14411.387809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003937 eV
added-field ion interaction -18.406214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29512E-02 rms(broyden)= 0.29509E-02
rms(prec ) = 0.32297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
18.1465 10.1054 3.1453 2.3772 2.3772 1.7502 1.7502 1.5485 1.5485 1.3591
1.1880 1.1880 0.9569 0.9569 0.6513 0.6513 0.7055 0.7055 0.7026 0.5802
0.5369 0.5369 0.4893 0.1292 0.3822 0.3822 0.3783 0.3615 0.3289 0.1662
0.1734 0.1704 0.1880 0.1953 0.2092 0.3079 0.2965 0.2840 0.2756 0.2631
0.2393 0.2424 0.2489 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.24213068
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402767.52103969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45503193
PAW double counting = 62750.71833693 -61129.46557743
entropy T*S EENTRO = -0.00069059
eigenvalues EBANDS = -2455.58934145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97908181 eV
energy without entropy = -415.97839122 energy(sigma->0) = -415.97885162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7661
total energy-change (2. order) :-0.1639070E-02 (-0.3173113E-05)
number of electron 674.0000010 magnetization -0.0341699
augmentation part 200.2358022 magnetization -0.0218386
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.369585 electrons x Angstroem
Tr[quadrupol] -14411.349702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003996 eV
added-field ion interaction -19.647405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27159E-02 rms(broyden)= 0.27157E-02
rms(prec ) = 0.29470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
12.6075 8.8126 3.1960 2.2682 2.2682 1.5375 1.5375 1.4233 1.4233 1.0460
1.0460 1.1056 1.1056 0.7267 0.7267 0.7571 0.5891 0.5891 0.5683 0.5247
0.1260 0.4097 0.3676 0.3676 0.3497 0.3497 0.1662 0.1704 0.1737 0.1877
0.2015 0.3285 0.3033 0.2946 0.2757 0.2636 0.2367 0.2432 0.2496 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00088019
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402767.99761170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45408513
PAW double counting = 62750.72410250 -61129.47072435
entropy T*S EENTRO = -0.00069468
eigenvalues EBANDS = -2453.87282578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98072088 eV
energy without entropy = -415.98002620 energy(sigma->0) = -415.98048932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7060
total energy-change (2. order) :-0.9516924E-03 (-0.1684729E-05)
number of electron 674.0000010 magnetization -0.0223327
augmentation part 200.2356153 magnetization -0.0122235
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.371707 electrons x Angstroem
Tr[quadrupol] -14411.309967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004042 eV
added-field ion interaction -20.869242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18105E-02 rms(broyden)= 0.18103E-02
rms(prec ) = 0.19194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
12.6830 8.7582 3.8103 2.2841 2.2841 1.3892 1.3892 1.4228 1.4228 1.2847
1.2847 1.1082 1.1082 0.7435 0.7435 0.7287 0.6330 0.6330 0.5416 0.5416
0.4525 0.1392 0.3923 0.3679 0.3679 0.1663 0.1704 0.1742 0.1876 0.2020
0.3526 0.3459 0.3124 0.3032 0.2361 0.2798 0.2726 0.2633 0.2432 0.2498
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.77899753
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402768.48341819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45431447
PAW double counting = 62750.99384593 -61129.74085163
entropy T*S EENTRO = -0.00070738
eigenvalues EBANDS = -2452.16592111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98167257 eV
energy without entropy = -415.98096519 energy(sigma->0) = -415.98143678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6604
total energy-change (2. order) :-0.3479444E-03 (-0.8092264E-06)
number of electron 674.0000010 magnetization -0.0169770
augmentation part 200.2355087 magnetization -0.0097624
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.373791 electrons x Angstroem
Tr[quadrupol] -14411.218380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -23.216782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11698E-02 rms(broyden)= 0.11695E-02
rms(prec ) = 0.12907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
12.6482 8.9376 4.0276 2.3333 2.3333 1.3509 1.3509 1.6105 1.6105 1.3064
1.3064 1.0295 0.9070 0.9070 0.7393 0.7393 0.8097 0.5819 0.5819 0.5680
0.5375 0.1399 0.3938 0.3676 0.3676 0.3487 0.3487 0.1662 0.1704 0.1739
0.1879 0.2032 0.2161 0.3134 0.3021 0.2852 0.2766 0.2639 0.2430 0.2430
0.2558 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.43141163
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402769.04934911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45526386
PAW double counting = 62751.12145854 -61129.86843732
entropy T*S EENTRO = -0.00071294
eigenvalues EBANDS = -2449.25372299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98202052 eV
energy without entropy = -415.98130758 energy(sigma->0) = -415.98178287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5475
total energy-change (2. order) :-0.2522474E-03 (-0.2867632E-06)
number of electron 674.0000010 magnetization -0.0114652
augmentation part 200.2353729 magnetization -0.0062311
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.375137 electrons x Angstroem
Tr[quadrupol] -14411.177568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004117 eV
added-field ion interaction -24.419607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84598E-03 rms(broyden)= 0.84551E-03
rms(prec ) = 0.90890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
12.6557 9.0185 4.0829 2.3482 2.3482 1.8393 1.8393 1.4145 1.4145 1.3847
1.1364 1.1364 0.8858 0.8858 0.8227 0.7263 0.7263 0.7327 0.6171 0.6077
0.5503 0.1337 0.3885 0.3885 0.4020 0.1663 0.1704 0.1739 0.1875 0.1993
0.1993 0.3778 0.3420 0.3420 0.3131 0.3031 0.2794 0.2765 0.2628 0.2558
0.2406 0.2490 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.22855800
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402769.45741259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45584402
PAW double counting = 62751.28440197 -61130.03201997
entropy T*S EENTRO = -0.00072323
eigenvalues EBANDS = -2447.64298877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98227277 eV
energy without entropy = -415.98154954 energy(sigma->0) = -415.98203169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5241
total energy-change (2. order) :-0.1653400E-03 (-0.1686361E-06)
number of electron 674.0000010 magnetization -0.0043583
augmentation part 200.2354574 magnetization -0.0011070
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.375760 electrons x Angstroem
Tr[quadrupol] -14411.184463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004131 eV
added-field ion interaction -24.460180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66734E-03 rms(broyden)= 0.66677E-03
rms(prec ) = 0.72588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
12.6152 9.4443 4.2502 2.3477 2.3477 2.0305 2.0305 1.4553 1.4553 1.3700
1.1476 1.1476 0.9962 0.9962 0.9092 0.7264 0.7264 0.7957 0.6123 0.6123
0.5659 0.1240 0.4218 0.4218 0.1662 0.1704 0.1735 0.1876 0.1982 0.1982
0.3966 0.3734 0.3734 0.3352 0.3352 0.3123 0.3014 0.2795 0.2758 0.2636
0.2403 0.2427 0.2558 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.18797112
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402769.64071082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45596179
PAW double counting = 62751.23457376 -61129.98164371
entropy T*S EENTRO = -0.00072287
eigenvalues EBANDS = -2447.41993519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98243811 eV
energy without entropy = -415.98171523 energy(sigma->0) = -415.98219715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4909
total energy-change (2. order) :-0.1349605E-03 (-0.1706248E-06)
number of electron 674.0000010 magnetization -0.0047305
augmentation part 200.2355754 magnetization -0.0034052
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.376795 electrons x Angstroem
Tr[quadrupol] -14411.138477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004153 eV
added-field ion interaction -25.651728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53667E-03 rms(broyden)= 0.53595E-03
rms(prec ) = 0.63530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
11.6725 7.3529 4.1216 2.1794 2.1794 2.0225 1.2622 1.2622 1.6280 1.1394
0.9964 0.9964 1.0187 0.8702 0.8702 0.7531 0.6720 0.6087 0.6087 0.5891
0.1090 0.4221 0.3802 0.3675 0.3675 0.1662 0.1701 0.1873 0.2008 0.2091
0.3321 0.3193 0.2337 0.3014 0.2432 0.2539 0.2597 0.2818 0.2818 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.99639981
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402769.90564889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45616948
PAW double counting = 62751.08684945 -61129.83298822
entropy T*S EENTRO = -0.00072120
eigenvalues EBANDS = -2445.96470131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98257307 eV
energy without entropy = -415.98185187 energy(sigma->0) = -415.98233267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3421
total energy-change (2. order) :-0.2064073E-04 (-0.5758595E-07)
number of electron 674.0000010 magnetization 0.0038791
augmentation part 200.2356095 magnetization 0.0055057
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.377615 electrons x Angstroem
Tr[quadrupol] -14411.148893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004172 eV
added-field ion interaction -25.707547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40312E-03 rms(broyden)= 0.40218E-03
rms(prec ) = 0.48081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
11.5070 8.4121 4.0466 2.1954 2.1954 1.8932 1.8400 1.2005 1.2005 1.3803
1.1284 1.0891 1.0891 0.9388 0.9388 0.6964 0.6964 0.6286 0.6286 0.5816
0.1071 0.4427 0.4143 0.3756 0.3658 0.3658 0.1702 0.1662 0.1868 0.1984
0.2052 0.3295 0.3124 0.2338 0.2432 0.2527 0.2595 0.2830 0.2772 0.2772
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.94056321
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402770.13018065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45639221
PAW double counting = 62751.02998951 -61129.77638234
entropy T*S EENTRO = -0.00071649
eigenvalues EBANDS = -2445.68432697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98259371 eV
energy without entropy = -415.98187721 energy(sigma->0) = -415.98235488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4459
total energy-change (2. order) :-0.4848717E-04 (-0.1107628E-06)
number of electron 674.0000010 magnetization 0.0042660
augmentation part 200.2355446 magnetization 0.0040596
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.378098 electrons x Angstroem
Tr[quadrupol] -14411.097631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004182 eV
added-field ion interaction -26.868580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39975E-03 rms(broyden)= 0.39880E-03
rms(prec ) = 0.47246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
11.5132 8.6258 4.0524 2.2661 2.2661 2.0490 2.0490 1.1837 1.1837 1.5363
1.1392 1.0691 1.0691 0.9180 0.9180 0.7236 0.7236 0.6775 0.6316 0.5686
0.4680 0.1070 0.4219 0.3912 0.3686 0.3686 0.3569 0.1662 0.1703 0.1853
0.1853 0.2044 0.3274 0.3042 0.2319 0.2829 0.2829 0.2749 0.2428 0.2609
0.2534 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.77951963
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402770.28733831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45669338
PAW double counting = 62751.02379154 -61129.76956571
entropy T*S EENTRO = -0.00071865
eigenvalues EBANDS = -2444.36709189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98264219 eV
energy without entropy = -415.98192355 energy(sigma->0) = -415.98240265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4612
total energy-change (2. order) :-0.6883333E-04 (-0.1062745E-06)
number of electron 674.0000010 magnetization 0.0026745
augmentation part 200.2355359 magnetization 0.0022816
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.377060 electrons x Angstroem
Tr[quadrupol] -14411.902257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004159 eV
added-field ion interaction -11.044799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11639E-02 rms(broyden)= 0.11636E-02
rms(prec ) = 0.16762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
11.5417 8.9429 4.0767 2.8139 2.1999 2.1999 1.7346 1.7346 1.2096 1.2096
1.1518 1.1518 1.0785 0.8229 0.8229 0.8399 0.6912 0.6912 0.6514 0.6034
0.6034 0.0277 0.4695 0.4218 0.3899 0.3720 0.3720 0.3425 0.1662 0.1702
0.1837 0.1871 0.2024 0.3165 0.3037 0.2282 0.2847 0.2765 0.2684 0.2598
0.2428 0.2554 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.60332355
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402770.40220767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45669012
PAW double counting = 62750.97248629 -61129.71803410
entropy T*S EENTRO = -0.00071178
eigenvalues EBANDS = -2460.07632526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98271103 eV
energy without entropy = -415.98199925 energy(sigma->0) = -415.98247377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2983
total energy-change (2. order) :-0.3234887E-04 (-0.1987253E-07)
number of electron 674.0000010 magnetization 0.0020474
augmentation part 200.2355583 magnetization 0.0018579
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.376655 electrons x Angstroem
Tr[quadrupol] -14412.301325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004150 eV
added-field ion interaction -3.166379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98847E-03 rms(broyden)= 0.98809E-03
rms(prec ) = 0.14593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
11.5501 8.9259 4.0775 2.9027 2.2084 2.2084 1.7871 1.7871 1.2465 1.2465
1.1767 1.1767 0.9715 0.9715 0.8015 0.8015 0.7582 0.7582 0.6752 0.6102
0.6102 0.0222 0.4904 0.4304 0.3983 0.3983 0.3684 0.3507 0.3339 0.1661
0.1702 0.1840 0.1870 0.2018 0.2091 0.3127 0.2899 0.2830 0.2761 0.2426
0.2612 0.2491 0.2538 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48175181
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402770.38137024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45649831
PAW double counting = 62750.89926042 -61129.64438045
entropy T*S EENTRO = -0.00071368
eigenvalues EBANDS = -2467.97585735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98274338 eV
energy without entropy = -415.98202969 energy(sigma->0) = -415.98250548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2452
total energy-change (2. order) :-0.8139017E-05 (-0.4966343E-08)
number of electron 674.0000010 magnetization 0.0020474
augmentation part 200.2355583 magnetization 0.0018579
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.376720 electrons x Angstroem
Tr[quadrupol] -14412.472620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004152 eV
added-field ion interaction 0.205035 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85316420
Ewald energy TEWEN = 352793.23143450
-Hartree energ DENC = -402770.36849458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45639197
PAW double counting = 62750.86609053 -61129.61112823
entropy T*S EENTRO = -0.00071407
eigenvalues EBANDS = -2471.36012914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98275151 eV
energy without entropy = -415.98203744 energy(sigma->0) = -415.98251349
--------------------------------------------------------------------------------------------------------
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 -73.7354 2 -73.7241 3 -73.7305 4 -73.7303 5 -73.7400
6 -73.7371 7 -73.7359 8 -73.7411 9 -73.7340 10 -73.7249
11 -73.7314 12 -73.7184 13 -73.7311 14 -73.7195 15 -73.7414
16 -73.7348 17 -74.2432 18 -74.2592 19 -74.2481 20 -74.2470
21 -74.2371 22 -74.2568 23 -74.2507 24 -74.2694 25 -74.2536
26 -74.2453 27 -74.2445 28 -74.2416 29 -74.2537 30 -74.2466
31 -74.2447 32 -74.2621 33 -74.2926 34 -74.2422 35 -74.2753
36 -74.2516 37 -74.2329 38 -74.2342 39 -74.2431 40 -74.2378
41 -74.2582 42 -74.2500 43 -74.2520 44 -74.2544 45 -74.2427
46 -74.2508 47 -74.2608 48 -74.2369 49 -73.8412 50 -73.6943
51 -73.7558 52 -73.7207 53 -73.7595 54 -73.7230 55 -73.7524
56 -73.7382 57 -73.7226 58 -73.7401 59 -73.7294 60 -73.7481
61 -73.7553 62 -73.7570 63 -73.7331 64 -73.7361 65 -39.4075
66 -41.2142 67 -39.9308 68 -40.1194 69 -76.7243 70 -76.0646
71 -77.4434 72 -77.4957 73 -95.2214
E-fermi : -0.0813 XC(G=0): -5.1466 alpha+bet : -5.3835
Fermi energy: -0.0813438381
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8630 1.00000
2 -22.5631 1.00000
3 -21.1663 1.00000
4 -20.7779 1.00000
5 -10.6391 1.00000
6 -9.6855 1.00000
7 -9.5081 1.00000
8 -8.8250 1.00000
9 -8.3224 1.00000
10 -7.8509 1.00000
11 -7.8484 1.00000
12 -7.8471 1.00000
13 -7.8411 1.00000
14 -7.8380 1.00000
15 -7.8358 1.00000
16 -7.7495 1.00000
17 -7.6740 1.00000
18 -7.3931 1.00000
19 -7.2109 1.00000
20 -7.1590 1.00000
21 -6.9148 1.00000
22 -6.9134 1.00000
23 -6.9118 1.00000
24 -6.7722 1.00000
25 -6.7714 1.00000
26 -6.7696 1.00000
27 -6.7632 1.00000
28 -6.7617 1.00000
29 -6.7534 1.00000
30 -6.7512 1.00000
31 -6.7482 1.00000
32 -6.7459 1.00000
33 -6.3126 1.00000
34 -6.3092 1.00000
35 -6.3073 1.00000
36 -6.0400 1.00000
37 -6.0177 1.00000
38 -6.0127 1.00000
39 -6.0117 1.00000
40 -6.0070 1.00000
41 -6.0036 1.00000
42 -6.0005 1.00000
43 -5.9967 1.00000
44 -5.9955 1.00000
45 -5.9950 1.00000
46 -5.9926 1.00000
47 -5.9910 1.00000
48 -5.9900 1.00000
49 -5.9844 1.00000
50 -5.9835 1.00000
51 -5.9237 1.00000
52 -5.9042 1.00000
53 -5.9001 1.00000
54 -5.8593 1.00000
55 -5.8430 1.00000
56 -5.8405 1.00000
57 -5.8375 1.00000
58 -5.8371 1.00000
59 -5.8332 1.00000
60 -5.7685 1.00000
61 -5.6524 1.00000
62 -5.6475 1.00000
63 -5.6457 1.00000
64 -5.6425 1.00000
65 -5.6388 1.00000
66 -5.6265 1.00000
67 -5.5263 1.00000
68 -5.5203 1.00000
69 -5.5168 1.00000
70 -5.5137 1.00000
71 -5.5123 1.00000
72 -5.5097 1.00000
73 -5.1753 1.00000
74 -5.1735 1.00000
75 -5.1706 1.00000
76 -5.1691 1.00000
77 -5.1683 1.00000
78 -5.1660 1.00000
79 -5.0924 1.00000
80 -5.0851 1.00000
81 -5.0755 1.00000
82 -5.0315 1.00000
83 -5.0210 1.00000
84 -5.0132 1.00000
85 -5.0093 1.00000
86 -5.0038 1.00000
87 -4.9984 1.00000
88 -4.9728 1.00000
89 -4.9712 1.00000
90 -4.9664 1.00000
91 -4.9650 1.00000
92 -4.9608 1.00000
93 -4.9583 1.00000
94 -4.9359 1.00000
95 -4.6613 1.00000
96 -4.6492 1.00000
97 -4.5726 1.00000
98 -4.5647 1.00000
99 -4.5542 1.00000
100 -4.5507 1.00000
101 -4.5436 1.00000
102 -4.5244 1.00000
103 -4.5145 1.00000
104 -4.5048 1.00000
105 -4.5041 1.00000
106 -4.5027 1.00000
107 -4.4965 1.00000
108 -4.4948 1.00000
109 -4.4916 1.00000
110 -4.4893 1.00000
111 -4.4868 1.00000
112 -4.4835 1.00000
113 -4.4774 1.00000
114 -4.4210 1.00000
115 -4.3798 1.00000
116 -4.3646 1.00000
117 -4.3617 1.00000
118 -4.3587 1.00000
119 -4.3577 1.00000
120 -4.3467 1.00000
121 -4.1853 1.00000
122 -4.1071 1.00000
123 -4.0829 1.00000
124 -4.0753 1.00000
125 -4.0712 1.00000
126 -4.0619 1.00000
127 -4.0579 1.00000
128 -4.0514 1.00000
129 -4.0489 1.00000
130 -3.9915 1.00000
131 -3.9834 1.00000
132 -3.9780 1.00000
133 -3.9700 1.00000
134 -3.9404 1.00000
135 -3.9236 1.00000
136 -3.9173 1.00000
137 -3.9149 1.00000
138 -3.9019 1.00000
139 -3.8967 1.00000
140 -3.8889 1.00000
141 -3.7783 1.00000
142 -3.7724 1.00000
143 -3.7697 1.00000
144 -3.7664 1.00000
145 -3.7587 1.00000
146 -3.7483 1.00000
147 -3.7476 1.00000
148 -3.7433 1.00000
149 -3.7286 1.00000
150 -3.6368 1.00000
151 -3.6352 1.00000
152 -3.5443 1.00000
153 -3.5389 1.00000
154 -3.5367 1.00000
155 -3.5345 1.00000
156 -3.5229 1.00000
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158 -3.4561 1.00000
159 -3.4439 1.00000
160 -3.4410 1.00000
161 -3.4312 1.00000
162 -3.2858 1.00000
163 -3.2848 1.00000
164 -3.2807 1.00000
165 -3.2783 1.00000
166 -3.2733 1.00000
167 -3.2637 1.00000
168 -3.1835 1.00000
169 -3.1813 1.00000
170 -3.1770 1.00000
171 -3.1736 1.00000
172 -3.1636 1.00000
173 -3.1629 1.00000
174 -3.1551 1.00000
175 -3.1245 1.00000
176 -3.1207 1.00000
177 -3.1111 1.00000
178 -3.1064 1.00000
179 -3.0939 1.00000
180 -3.0877 1.00000
181 -3.0852 1.00000
182 -3.0833 1.00000
183 -3.0819 1.00000
184 -3.0790 1.00000
185 -3.0748 1.00000
186 -3.0708 1.00000
187 -3.0687 1.00000
188 -3.0649 1.00000
189 -3.0625 1.00000
190 -3.0597 1.00000
191 -3.0563 1.00000
192 -3.0502 1.00000
193 -3.0476 1.00000
194 -3.0425 1.00000
195 -3.0148 1.00000
196 -2.9487 1.00000
197 -2.9428 1.00000
198 -2.9393 1.00000
199 -2.9350 1.00000
200 -2.9316 1.00000
201 -2.9118 1.00000
202 -2.8979 1.00000
203 -2.8836 1.00000
204 -2.8732 1.00000
205 -2.8675 1.00000
206 -2.8600 1.00000
207 -2.8530 1.00000
208 -2.8076 1.00000
209 -2.7900 1.00000
210 -2.7829 1.00000
211 -2.7769 1.00000
212 -2.7666 1.00000
213 -2.7561 1.00000
214 -2.7510 1.00000
215 -2.7486 1.00000
216 -2.7376 1.00000
217 -2.4705 1.00000
218 -2.4216 1.00000
219 -2.3886 1.00000
220 -2.3812 1.00000
221 -2.3726 1.00000
222 -2.3668 1.00000
223 -2.3619 1.00000
224 -2.3597 1.00000
225 -2.3180 1.00000
226 -2.3129 1.00000
227 -2.3082 1.00000
228 -2.3039 1.00000
229 -2.3013 1.00000
230 -2.2936 1.00000
231 -2.2508 1.00000
232 -2.2497 1.00000
233 -2.2438 1.00000
234 -2.1906 1.00000
235 -2.1775 1.00000
236 -2.1591 1.00000
237 -2.1101 1.00000
238 -2.1076 1.00000
239 -2.1041 1.00000
240 -2.0966 1.00000
241 -2.0926 1.00000
242 -2.0851 1.00000
243 -2.0233 1.00000
244 -2.0138 1.00000
245 -2.0122 1.00000
246 -2.0093 1.00000
247 -1.9401 1.00000
248 -1.8899 1.00000
249 -1.7474 1.00000
250 -1.7285 1.00000
251 -1.7163 1.00000
252 -1.7073 1.00000
253 -1.7060 1.00000
254 -1.7015 1.00000
255 -1.6628 1.00000
256 -1.6590 1.00000
257 -1.6428 1.00000
258 -1.6347 1.00000
259 -1.6299 1.00000
260 -1.6248 1.00000
261 -1.6239 1.00000
262 -1.6196 1.00000
263 -1.5986 1.00000
264 -1.5957 1.00000
265 -1.5926 1.00000
266 -1.5913 1.00000
267 -1.5826 1.00000
268 -1.5750 1.00000
269 -1.4369 1.00000
270 -1.4230 1.00000
271 -1.4175 1.00000
272 -1.4120 1.00000
273 -1.4052 1.00000
274 -1.4007 1.00000
275 -1.3772 1.00000
276 -1.3572 1.00000
277 -1.3532 1.00000
278 -1.3491 1.00000
279 -1.3372 1.00000
280 -1.3110 1.00000
281 -1.3042 1.00000
282 -1.2994 1.00000
283 -1.2983 1.00000
284 -1.2917 1.00000
285 -1.2677 1.00000
286 -1.2632 1.00000
287 -1.1846 1.00000
288 -1.1655 1.00000
289 -1.1507 1.00000
290 -1.1434 1.00000
291 -1.1381 1.00000
292 -1.1293 1.00000
293 -1.1270 1.00000
294 -1.1154 1.00000
295 -1.0266 1.00000
296 -1.0239 1.00000
297 -1.0234 1.00000
298 -0.8476 1.00000
299 -0.8439 1.00000
300 -0.8027 1.00000
301 -0.6265 1.00000
302 -0.6240 1.00000
303 -0.6167 1.00000
304 -0.6137 1.00000
305 -0.6105 1.00000
306 -0.6093 1.00000
307 -0.5513 1.00000
308 -0.5493 1.00000
309 -0.4869 1.00000
310 -0.4322 1.00000
311 -0.4184 1.00000
312 -0.4131 1.00000
313 -0.4098 1.00000
314 -0.3835 1.00000
315 -0.3702 1.00000
316 -0.3022 1.00000
317 -0.2818 1.00000
318 -0.2651 1.00000
319 -0.2138 1.00058
320 -0.2125 1.00065
321 -0.2111 1.00075
322 -0.1030 0.83140
323 -0.1005 0.79873
324 -0.0551 0.11681
325 -0.0537 0.10186
326 -0.0473 0.04696
327 -0.0443 0.02665
328 -0.0432 0.02023
329 -0.0385 -0.00310
330 -0.0362 -0.01191
331 -0.0349 -0.01613
332 -0.0312 -0.02545
333 -0.0248 -0.03392
334 -0.0208 -0.03543
335 -0.0129 -0.03285
336 0.0192 -0.00770
337 0.0203 -0.00720
338 0.0208 -0.00694
339 0.1612 -0.00000
340 0.1719 -0.00000
341 0.1791 -0.00000
342 0.1825 -0.00000
343 0.1940 -0.00000
344 0.1985 -0.00000
345 0.2002 -0.00000
346 0.2131 -0.00000
347 0.2167 -0.00000
348 0.2187 -0.00000
349 0.2242 -0.00000
350 0.2257 -0.00000
351 0.2295 -0.00000
352 0.2618 -0.00000
353 0.3137 -0.00000
354 0.5016 -0.00000
355 0.5029 -0.00000
356 0.5047 -0.00000
357 0.5308 -0.00000
358 0.5314 -0.00000
359 0.5320 -0.00000
360 0.5871 -0.00000
361 0.8628 -0.00000
362 0.8696 -0.00000
363 0.8966 -0.00000
364 0.9258 -0.00000
365 1.9832 0.00000
366 1.9850 0.00000
367 1.9859 0.00000
368 1.9869 0.00000
369 1.9897 0.00000
370 1.9913 0.00000
371 2.2440 0.00000
372 2.2608 0.00000
373 2.2785 0.00000
374 2.2893 0.00000
375 2.3012 0.00000
376 2.3061 0.00000
377 2.3303 0.00000
378 2.3481 0.00000
379 2.4405 0.00000
380 2.5106 0.00000
381 2.5205 0.00000
382 2.5240 0.00000
383 2.5260 0.00000
384 2.5511 0.00000
385 2.5632 0.00000
386 2.6525 0.00000
387 2.6602 0.00000
388 2.6662 0.00000
389 2.9958 0.00000
390 3.0020 0.00000
391 3.0085 0.00000
392 3.6030 0.00000
393 3.6081 0.00000
394 3.6312 0.00000
395 3.6362 0.00000
396 3.6701 0.00000
397 3.7096 0.00000
398 4.0839 0.00000
399 4.4614 0.00000
400 4.5236 0.00000
401 4.5444 0.00000
402 4.5934 0.00000
403 4.6125 0.00000
404 4.7113 0.00000
405 4.8175 0.00000
406 5.1543 0.00000
407 5.3904 0.00000
408 5.4252 0.00000
409 5.4725 0.00000
410 5.4897 0.00000
411 5.5008 0.00000
412 5.5339 0.00000
413 5.5711 0.00000
414 5.6938 0.00000
415 5.8061 0.00000
416 5.8444 0.00000
417 5.9097 0.00000
418 5.9297 0.00000
419 5.9724 0.00000
420 6.0230 0.00000
421 6.0349 0.00000
422 6.0489 0.00000
423 6.0914 0.00000
424 6.2001 0.00000
425 6.2611 0.00000
426 6.2985 0.00000
427 6.3763 0.00000
428 6.4880 0.00000
429 6.5133 0.00000
430 6.5660 0.00000
431 6.5741 0.00000
432 6.6310 0.00000
433 6.6939 0.00000
434 6.7367 0.00000
435 6.7434 0.00000
436 6.8689 0.00000
437 7.0764 0.00000
438 7.1061 0.00000
439 7.1220 0.00000
440 7.1515 0.00000
441 7.2310 0.00000
442 7.2624 0.00000
443 7.2894 0.00000
444 7.3165 0.00000
445 7.3475 0.00000
446 7.3885 0.00000
447 7.4423 0.00000
448 7.4897 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.8629 1.00000
2 -22.5630 1.00000
3 -21.1661 1.00000
4 -20.7778 1.00000
5 -10.6390 1.00000
6 -9.5156 1.00000
7 -9.4345 1.00000
8 -8.8262 1.00000
9 -8.7581 1.00000
10 -8.1493 1.00000
11 -8.1484 1.00000
12 -8.0828 1.00000
13 -7.7525 1.00000
14 -7.6770 1.00000
15 -7.4422 1.00000
16 -7.3943 1.00000
17 -7.2589 1.00000
18 -7.2570 1.00000
19 -7.1299 1.00000
20 -6.9678 1.00000
21 -6.9295 1.00000
22 -6.9231 1.00000
23 -6.9172 1.00000
24 -6.9123 1.00000
25 -6.7430 1.00000
26 -6.7415 1.00000
27 -6.6867 1.00000
28 -6.5849 1.00000
29 -6.5842 1.00000
30 -6.5483 1.00000
31 -6.5194 1.00000
32 -6.5180 1.00000
33 -6.4190 1.00000
34 -6.4153 1.00000
35 -6.3840 1.00000
36 -6.3040 1.00000
37 -6.3021 1.00000
38 -6.2932 1.00000
39 -6.1973 1.00000
40 -6.1870 1.00000
41 -6.1828 1.00000
42 -6.1578 1.00000
43 -6.1560 1.00000
44 -6.0531 1.00000
45 -6.0458 1.00000
46 -6.0310 1.00000
47 -5.9928 1.00000
48 -5.9483 1.00000
49 -5.9398 1.00000
50 -5.8985 1.00000
51 -5.8724 1.00000
52 -5.8652 1.00000
53 -5.8451 1.00000
54 -5.8350 1.00000
55 -5.8206 1.00000
56 -5.8057 1.00000
57 -5.7964 1.00000
58 -5.7932 1.00000
59 -5.7877 1.00000
60 -5.7779 1.00000
61 -5.7731 1.00000
62 -5.7643 1.00000
63 -5.7592 1.00000
64 -5.7444 1.00000
65 -5.6848 1.00000
66 -5.6703 1.00000
67 -5.6134 1.00000
68 -5.6064 1.00000
69 -5.5497 1.00000
70 -5.5194 1.00000
71 -5.5107 1.00000
72 -5.4414 1.00000
73 -5.4315 1.00000
74 -5.4220 1.00000
75 -5.4204 1.00000
76 -5.3556 1.00000
77 -5.3528 1.00000
78 -5.2355 1.00000
79 -5.2313 1.00000
80 -5.1259 1.00000
81 -5.1188 1.00000
82 -5.0629 1.00000
83 -5.0551 1.00000
84 -5.0219 1.00000
85 -5.0125 1.00000
86 -5.0060 1.00000
87 -4.9462 1.00000
88 -4.9103 1.00000
89 -4.9012 1.00000
90 -4.8839 1.00000
91 -4.8763 1.00000
92 -4.8440 1.00000
93 -4.8407 1.00000
94 -4.8227 1.00000
95 -4.8114 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70676
E6 (eV) : -19.9369
E8 (eV) : -17.7698
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388428.32859387655.02490************ -497.77414 -133.52891 7.45343
Hartree398691.70188398080.00555************ -295.02382 -96.51714 70.03183
E(xc) -2991.66463 -2992.09074 -3011.21286 -0.73014 -0.16235 -0.23973
Local ************************805091.06493 768.45885 232.54763 -82.22467
n-local 306.98235 306.44710 242.07932 -2.78604 -0.13041 -0.97664
augment 3336.37482 3335.97754 3452.39142 1.02427 -0.21399 -0.09801
Kinetic 9852.99200 9854.63066 10196.30888 26.12692 -5.75048 3.11063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67310 -39.61281 -26.67504 0.01803 0.01634 -0.01957
-------------------------------------------------------------------------------------
Total -59.14666 -61.48920 6.06453 -0.68607 -3.73929 -2.96272
in kB -30.64134 -31.85491 3.14177 -0.35542 -1.93717 -1.53486
external pressure = -19.78 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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5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.346E+01 -.184E+00 0.108E+04 0.344E+01 0.204E+00 -.108E+04 0.110E-01 -.515E-02 -.368E+00 0.356E-02 0.271E-03 0.424E-01
-.462E+00 -.570E+01 0.108E+04 0.444E+00 0.566E+01 -.108E+04 0.225E-01 0.458E-01 -.343E+00 0.271E-02 0.191E-02 0.421E-01
0.283E+01 0.100E+01 0.108E+04 -.284E+01 -.101E+01 -.108E+04 0.120E-01 0.247E-01 -.284E+00 -.722E-03 -.111E-02 0.413E-01
0.263E+01 -.419E+01 0.107E+04 -.265E+01 0.417E+01 -.107E+04 0.349E-01 0.267E-01 -.341E+00 -.231E-02 0.733E-03 0.413E-01
-.321E+01 0.389E+01 0.106E+04 0.316E+01 -.390E+01 -.106E+04 0.546E-01 0.115E-01 -.407E+00 0.226E-02 0.101E-02 0.426E-01
0.206E+00 0.689E+00 0.105E+04 -.244E+00 -.709E+00 -.105E+04 0.478E-01 0.230E-01 -.417E+00 -.140E-02 -.141E-03 0.417E-01
0.677E+00 0.610E+01 0.106E+04 -.723E+00 -.612E+01 -.106E+04 0.426E-01 0.171E-01 -.390E+00 0.199E-03 -.193E-02 0.418E-01
-.240E+00 -.257E+01 0.105E+04 0.223E+00 0.251E+01 -.105E+04 0.190E-01 0.538E-01 -.461E+00 0.131E-02 0.251E-02 0.422E-01
0.120E+02 0.174E+02 -.761E+03 -.119E+02 -.174E+02 0.761E+03 -.162E+00 -.648E-01 0.183E-01 -.789E-03 -.212E-02 0.439E-01
0.138E+02 -.572E+01 -.737E+03 -.138E+02 0.571E+01 0.737E+03 0.496E-01 0.248E-01 0.366E+00 -.224E-02 -.603E-03 0.441E-01
0.841E+01 0.861E+01 -.780E+03 -.838E+01 -.860E+01 0.780E+03 0.189E-02 0.972E-02 0.320E+00 -.264E-02 -.143E-02 0.429E-01
0.209E+01 -.498E+01 -.772E+03 -.211E+01 0.496E+01 0.771E+03 0.232E-01 0.268E-01 0.401E+00 -.232E-02 -.101E-02 0.421E-01
0.206E+01 0.141E+02 -.783E+03 -.206E+01 -.141E+02 0.783E+03 0.113E-01 0.419E-01 0.349E+00 -.816E-03 -.116E-02 0.432E-01
-.413E+01 -.495E+01 -.787E+03 0.414E+01 0.496E+01 0.786E+03 -.215E-02 0.911E-02 0.400E+00 -.111E-02 -.320E-03 0.422E-01
0.230E+01 0.614E+01 -.788E+03 -.231E+01 -.617E+01 0.788E+03 0.893E-02 0.363E-01 0.383E+00 -.113E-02 -.139E-02 0.431E-01
0.678E+01 -.539E+01 -.776E+03 -.676E+01 0.545E+01 0.776E+03 -.169E-01 -.677E-01 0.426E+00 -.229E-02 0.350E-03 0.430E-01
-.150E+02 -.859E+01 -.745E+03 0.150E+02 0.858E+01 0.744E+03 -.549E-02 0.264E-01 0.304E+00 0.218E-02 0.208E-03 0.427E-01
-.846E+01 0.135E+02 -.740E+03 0.851E+01 -.135E+02 0.739E+03 -.782E-01 0.672E-01 0.358E+00 0.243E-02 -.274E-03 0.439E-01
-.169E+01 -.940E+01 -.713E+03 0.173E+01 0.942E+01 0.712E+03 -.270E-01 -.341E-01 0.317E+00 0.238E-02 0.538E-03 0.446E-01
-.932E+01 0.504E+01 -.768E+03 0.935E+01 -.517E+01 0.767E+03 -.442E-01 0.159E+00 0.450E+00 0.101E-02 0.662E-03 0.426E-01
-.665E+01 -.144E+02 -.753E+03 0.661E+01 0.145E+02 0.752E+03 0.430E-01 -.146E+00 0.528E+00 0.228E-02 0.142E-02 0.436E-01
-.152E+01 -.572E+00 -.791E+03 0.152E+01 0.583E+00 0.791E+03 0.436E-02 -.117E-01 0.322E+00 0.119E-02 0.157E-02 0.430E-01
0.395E+01 -.166E+02 -.761E+03 -.397E+01 0.166E+02 0.761E+03 0.183E-01 -.477E-01 0.397E+00 0.111E-02 0.194E-02 0.442E-01
-.290E+01 0.679E+01 -.785E+03 0.291E+01 -.680E+01 0.785E+03 -.723E-02 0.114E-01 0.351E+00 0.745E-03 0.165E-02 0.434E-01
0.114E+02 0.537E+02 -.240E+04 -.120E+02 -.545E+02 0.239E+04 0.635E+00 0.850E+00 0.260E+01 0.934E-03 -.532E-03 0.154E-01
0.227E+02 0.592E+02 -.261E+04 -.228E+02 -.596E+02 0.261E+04 0.823E-01 0.337E+00 0.918E+00 -.992E-03 -.145E-02 0.137E-01
0.647E+02 0.506E+02 -.252E+04 -.653E+02 -.512E+02 0.251E+04 0.677E+00 0.654E+00 0.227E+01 -.142E-02 -.133E-02 0.145E-01
-.152E+02 0.636E+02 -.258E+04 0.152E+02 -.637E+02 0.258E+04 -.294E-01 0.215E+00 0.757E+00 0.343E-03 0.912E-04 0.139E-01
0.204E+02 -.775E+02 -.246E+04 -.202E+02 0.783E+02 0.246E+04 -.123E+00 -.762E+00 0.151E+01 0.552E-03 0.535E-03 0.162E-01
0.901E+01 -.221E+02 -.263E+04 -.908E+01 0.222E+02 0.263E+04 0.798E-01 -.355E-01 0.821E+00 0.573E-04 0.983E-03 0.143E-01
0.471E+02 -.311E+02 -.258E+04 -.474E+02 0.314E+02 0.257E+04 0.304E+00 -.220E+00 0.108E+01 -.134E-02 -.375E-03 0.145E-01
0.636E+01 0.803E+01 -.264E+04 -.637E+01 -.804E+01 0.264E+04 0.155E-01 0.229E-01 0.920E+00 -.130E-02 0.271E-03 0.135E-01
0.141E+02 0.207E+02 -.264E+04 -.141E+02 -.209E+02 0.264E+04 0.405E-01 0.120E+00 0.909E+00 -.330E-03 -.630E-03 0.130E-01
0.391E+01 0.109E+02 -.262E+04 -.394E+01 -.109E+02 0.262E+04 0.372E-01 0.312E-01 0.940E+00 -.771E-03 -.983E-03 0.127E-01
-.221E+02 0.195E+02 -.264E+04 0.221E+02 -.196E+02 0.264E+04 -.381E-02 0.100E+00 0.858E+00 0.977E-03 0.967E-03 0.129E-01
-.714E+02 0.201E+02 -.251E+04 0.720E+02 -.203E+02 0.251E+04 -.623E+00 0.173E+00 0.808E+00 0.125E-02 -.869E-04 0.138E-01
-.100E+02 -.165E+02 -.264E+04 0.101E+02 0.166E+02 0.264E+04 -.729E-01 -.933E-01 0.868E+00 -.423E-03 0.394E-03 0.131E-01
-.405E+02 -.777E+02 -.247E+04 0.409E+02 0.783E+02 0.247E+04 -.424E+00 -.554E+00 0.352E+00 0.147E-02 0.101E-02 0.151E-01
-.516E+01 -.442E+02 -.262E+04 0.518E+01 0.443E+02 0.262E+04 -.177E-01 -.120E+00 0.838E+00 0.165E-02 0.118E-02 0.138E-01
-.305E+02 -.283E+02 -.262E+04 0.306E+02 0.283E+02 0.262E+04 -.322E-01 -.400E-01 0.879E+00 -.681E-03 -.548E-04 0.128E-01
-.494E+02 0.649E+02 -.285E+03 0.506E+02 -.658E+02 0.284E+03 -.301E+01 0.425E+01 -.502E+00 -.340E-04 0.125E-03 -.114E-02
-.535E+02 -.805E+02 -.272E+03 0.608E+02 0.913E+02 0.267E+03 -.488E+01 -.788E+01 0.408E+01 -.178E-04 -.732E-04 -.938E-03
-.458E+02 0.274E+02 -.303E+03 0.554E+02 -.306E+02 0.304E+03 -.836E+01 0.312E+01 -.805E+00 -.982E-04 0.454E-04 -.109E-02
0.186E+02 -.973E+02 -.311E+03 -.187E+02 0.107E+03 0.311E+03 0.238E+00 -.882E+01 -.368E+00 -.121E-04 -.100E-03 -.103E-02
-.874E+01 -.229E+02 -.174E+04 -.268E+02 0.139E+02 0.176E+04 0.345E+02 0.287E+01 -.159E+02 0.193E-03 0.468E-04 -.692E-02
0.173E+03 0.934E+01 -.183E+04 -.211E+03 -.367E+02 0.182E+04 0.367E+02 0.264E+02 0.284E+01 -.153E-03 -.210E-04 -.672E-02
-.313E+03 0.108E+03 -.155E+04 0.362E+03 -.118E+03 0.153E+04 -.459E+02 0.107E+02 0.194E+02 0.311E-03 0.139E-03 -.648E-02
0.192E+03 -.204E+03 -.158E+04 -.233E+03 0.246E+03 0.158E+04 0.386E+02 -.379E+02 0.631E+00 -.657E-04 0.381E-03 -.627E-02
0.288E+02 0.187E+03 -.166E+04 -.333E+02 -.196E+03 0.167E+04 0.378E+01 0.378E+01 -.412E+01 0.175E-03 0.733E-04 -.615E-02
-----------------------------------------------------------------------------------------------
-.521E+02 0.282E+01 -.715E+01 0.341E-12 -.227E-12 -.327E-10 0.521E+02 -.282E+01 0.541E+01 0.197E-03 0.621E-03 0.175E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00427 6.36747 0.01853 0.003931 -0.002148 -0.010715
9.62024 8.76715 0.01266 0.004388 -0.004323 -0.000550
8.23503 6.36772 0.01670 -0.004152 -0.005697 -0.034346
6.84645 8.76861 0.01963 -0.002341 -0.004093 -0.019793
12.38990 3.96533 0.02081 0.006058 -0.004824 -0.016222
11.00693 1.56325 0.02834 -0.003236 -0.002729 -0.010366
9.62068 3.96495 0.02008 -0.000925 -0.005472 -0.024576
2.69285 1.56669 0.02411 0.000990 0.003732 0.001092
15.16087 8.76711 0.02286 0.003490 -0.001614 -0.010877
13.77319 6.36762 0.01438 0.001811 -0.000427 -0.010344
12.38947 8.76567 0.01898 0.002248 -0.005140 0.000418
5.45967 6.36758 0.01099 0.000309 -0.005196 -0.019224
8.23273 1.56137 0.02428 0.001106 0.000219 -0.008167
6.84859 3.96336 0.01578 -0.003242 -0.002386 -0.014894
5.46160 1.56412 0.02840 0.001733 -0.000810 -0.000576
4.07509 3.96361 0.02111 0.002118 -0.001461 -0.016452
12.39082 7.16294 2.31687 0.002642 -0.001740 0.005285
11.00938 4.76027 2.31374 -0.001050 0.001624 -0.017367
9.62293 7.16591 2.31102 -0.002889 0.004300 -0.012637
13.77750 4.76220 2.30993 0.014882 0.002810 0.010114
11.00760 9.56209 2.32087 -0.001681 0.001030 0.007733
4.08646 2.36654 2.33229 0.009617 0.015640 0.003304
8.23951 9.57056 2.31035 -0.001400 -0.004050 0.008795
12.40149 2.36239 2.32301 0.003405 0.010701 -0.000774
8.23693 4.76000 2.30433 0.000754 0.014678 -0.027794
6.84672 7.16463 2.30085 0.007385 0.007624 -0.008597
5.46369 4.75999 2.30391 -0.002097 0.011546 0.012095
15.16107 7.16192 2.30791 0.006266 0.000966 0.000415
9.62224 2.35826 2.31618 0.003808 0.004771 -0.010132
13.77508 9.56300 2.32319 0.008474 0.002701 -0.007234
6.84867 2.36230 2.32228 -0.003195 0.000248 -0.009962
16.55029 9.56369 2.32420 0.004112 -0.001058 -0.007313
5.47109 3.16347 4.59121 -0.013398 0.002229 -0.050632
4.07248 5.55872 4.55211 0.022607 0.007818 -0.000762
2.69595 3.15899 4.58629 0.031910 0.016020 0.010122
12.39003 5.55452 4.57158 0.001371 0.010380 -0.022031
6.84638 0.75860 4.58739 0.006554 0.011949 -0.021392
11.00602 7.96136 4.58124 0.007329 0.016545 -0.027720
4.07900 0.76459 4.58584 0.003828 0.006204 -0.014150
13.77877 7.96745 4.57298 0.003285 -0.004990 -0.012148
9.63061 5.55900 4.55744 0.003252 0.008304 -0.047758
8.24614 3.15276 4.55953 -0.022221 0.030757 -0.007039
6.85571 5.56710 4.53810 0.009157 -0.016186 0.004882
11.01929 3.14516 4.56961 -0.005663 0.026330 -0.034935
8.23384 7.98492 4.55058 0.008199 -0.005880 -0.024785
1.30924 0.76483 4.58661 0.006641 0.000405 -0.027067
5.46358 7.97065 4.56589 0.000172 -0.001183 -0.030007
9.62387 0.75891 4.58596 -0.000701 0.007695 -0.031494
6.84483 3.95326 6.82210 0.032720 0.081231 0.081703
5.45632 1.54662 6.89245 0.017621 0.023787 0.000922
4.05077 3.96586 6.86912 0.067775 0.039114 0.048343
8.23643 1.55024 6.87667 0.012431 0.051465 0.026325
5.46502 6.38127 6.80997 0.037394 0.007444 -0.039967
15.16040 8.76324 6.88712 0.015504 0.003642 -0.014790
13.76387 6.37062 6.84536 0.013272 0.009170 0.019299
12.39108 8.76077 6.88811 0.003561 0.012953 -0.010979
2.68715 1.55557 6.89383 0.010419 0.007831 -0.012466
12.38889 3.95741 6.88235 0.009309 0.015702 -0.023070
11.00744 1.55402 6.89255 0.002669 0.013779 -0.026314
9.65286 3.95605 6.83263 -0.061911 0.005331 0.007603
9.62479 8.77032 6.88304 -0.001134 -0.000946 -0.026194
8.26412 6.40034 6.80089 -0.027175 0.016856 -0.112035
6.85273 8.77012 6.88049 0.001126 -0.010465 -0.030252
11.01183 6.36392 6.88155 -0.001782 0.008002 -0.041255
8.26427 3.77587 9.29998 -1.838565 3.326953 -0.730685
8.05451 5.35120 8.83762 2.331787 2.917373 -1.653962
5.55075 4.79409 9.46441 1.219672 -0.075662 0.079202
4.65655 6.05547 9.41581 0.116004 0.933741 0.061035
7.59649 4.65309 9.21338 -1.024415 -6.129716 1.156612
4.65001 5.09976 9.37622 -1.417685 -0.918384 -0.045821
8.72567 3.75338 11.11792 3.359886 0.184935 -1.206075
6.57444 4.98058 11.65005 -2.360885 4.242373 -0.712617
7.48784 3.95595 11.73319 -0.643237 -4.912325 3.792015
-----------------------------------------------------------------------------------
total drift: -0.000012 0.000150 0.001659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6895075212 eV
energy without entropy= -453.6887934470 energy(sigma->0) = -453.68926950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 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 7.197 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.189 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.839
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.367 0.275 7.199 7.840
45 0.366 0.274 7.201 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.208 7.790
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.781
52 0.375 0.215 7.206 7.796
53 0.373 0.217 7.216 7.806
54 0.375 0.215 7.204 7.793
55 0.377 0.217 7.207 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.378 0.218 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.383 0.223 7.221 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 0.999 0.473 0.256 1.728
66 1.259 0.783 0.416 2.458
67 1.199 0.687 0.373 2.260
68 1.202 0.663 0.369 2.235
69 0.148 0.641 0.000 0.789
70 0.147 0.644 0.000 0.791
71 0.155 0.633 0.000 0.788
72 0.155 0.633 0.000 0.788
73 0.516 0.716 0.150 1.382
--------------------------------------------------
tot 29.48 21.50 462.43 513.41
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): 6464.918
User time (sec): 4936.124
System time (sec): 1528.794
Elapsed time (sec): 6478.007
Maximum memory used (kb): 217792.
Average memory used (kb): N/A
Minor page faults: 513671
Major page faults: 6
Voluntary context switches: 3782