iterations/neb1_max2_image03_iter30_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 2024.09.29 22:12:37
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 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 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 26 2.77 42 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
43 2.78 33 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 66 2.78 60 2.78 53 2.78 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 66 2.78 49 2.78 44 2.78 42 2.79
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.13 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79
60 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.531 0.421 0.327- 69 0.99 66 1.61
66 0.457 0.568 0.300- 69 0.94 65 1.61 62 2.13 49 2.78 60 2.78
67 0.246 0.508 0.330- 70 0.98 68 1.55
68 0.103 0.644 0.329- 70 0.98 67 1.55
69 0.444 0.508 0.320- 66 0.94 65 0.99
70 0.151 0.548 0.318- 68 0.98 67 0.98
71 0.597 0.335 0.380-
72 0.350 0.459 0.397-
73 0.476 0.464 0.398-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660847390 0.663003100 0.000660310
0.411069270 0.913018130 0.000564980
0.410978620 0.663085360 0.000604160
0.160805420 0.913072250 0.000873940
0.910854530 0.412897310 0.000696520
0.911149480 0.162705080 0.001050890
0.661054750 0.412871770 0.000725050
0.160977390 0.163049850 0.000739760
0.910903280 0.912999720 0.001059180
0.910620510 0.663164880 0.000559090
0.660823810 0.912955490 0.000795910
0.160859600 0.663049870 0.000527280
0.661040290 0.162732750 0.000901890
0.411130650 0.412809410 0.000664200
0.411080630 0.162791360 0.000865230
0.160974180 0.412861450 0.000516910
0.744445200 0.745813580 0.079752530
0.744758750 0.495500940 0.079691210
0.494509110 0.746119200 0.079611320
0.994499880 0.495785160 0.079425780
0.494608800 0.995773210 0.079960420
0.244760110 0.246005500 0.079790590
0.244573920 0.996277740 0.079632490
0.994941300 0.245672090 0.079940920
0.494579720 0.495786860 0.079515130
0.244370280 0.745834070 0.079606060
0.244501610 0.495694270 0.079366090
0.994594070 0.745619080 0.079724260
0.744863800 0.245413990 0.079894970
0.744469730 0.995738320 0.080061160
0.494627970 0.245723310 0.079876600
0.994908490 0.995184100 0.080331620
0.328371500 0.328329800 0.157328090
0.077828250 0.578387830 0.156733810
0.077958410 0.328374220 0.157444080
0.827944480 0.578155190 0.157207600
0.578133180 0.078800290 0.157843910
0.577984680 0.828785170 0.157611520
0.327869300 0.078998550 0.157674460
0.827730570 0.829224610 0.157515230
0.578728630 0.578336990 0.157024950
0.578953190 0.328270830 0.157273990
0.328149320 0.578508510 0.156721390
0.828759230 0.327765840 0.157547600
0.327212180 0.830426760 0.156885540
0.077962300 0.078642160 0.157811700
0.078358350 0.828131660 0.157924600
0.828315900 0.078409350 0.157971730
0.412264890 0.410178270 0.235245660
0.411709700 0.160871080 0.236931650
0.160532440 0.410366560 0.235420380
0.661779920 0.161292260 0.237042990
0.161285280 0.661386040 0.235549280
0.910971960 0.911734890 0.237182750
0.909381130 0.662336710 0.235486210
0.661068080 0.911941920 0.236982270
0.161269230 0.160967090 0.236917450
0.910801840 0.411416660 0.236658450
0.911388440 0.161324640 0.237147300
0.662819700 0.410962860 0.236113640
0.411320840 0.912059610 0.236747630
0.411523010 0.664376120 0.234285130
0.161518390 0.912002380 0.236908360
0.661357970 0.661757680 0.236615480
0.531108500 0.420694200 0.326907940
0.456723930 0.567791740 0.300198760
0.246458000 0.508437510 0.329800190
0.102637200 0.643572490 0.329346890
0.443799170 0.507773240 0.320014660
0.151165200 0.548177110 0.317667930
0.597381850 0.335198130 0.379750510
0.350080270 0.458806560 0.396682230
0.476375160 0.464336710 0.397671030
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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66084739 0.66300310 0.00066031
0.41106927 0.91301813 0.00056498
0.41097862 0.66308536 0.00060416
0.16080542 0.91307225 0.00087394
0.91085453 0.41289731 0.00069652
0.91114948 0.16270508 0.00105089
0.66105475 0.41287177 0.00072505
0.16097739 0.16304985 0.00073976
0.91090328 0.91299972 0.00105918
0.91062051 0.66316488 0.00055909
0.66082381 0.91295549 0.00079591
0.16085960 0.66304987 0.00052728
0.66104029 0.16273275 0.00090189
0.41113065 0.41280941 0.00066420
0.41108063 0.16279136 0.00086523
0.16097418 0.41286145 0.00051691
0.74444520 0.74581358 0.07975253
0.74475875 0.49550094 0.07969121
0.49450911 0.74611920 0.07961132
0.99449988 0.49578516 0.07942578
0.49460880 0.99577321 0.07996042
0.24476011 0.24600550 0.07979059
0.24457392 0.99627774 0.07963249
0.99494130 0.24567209 0.07994092
0.49457972 0.49578686 0.07951513
0.24437028 0.74583407 0.07960606
0.24450161 0.49569427 0.07936609
0.99459407 0.74561908 0.07972426
0.74486380 0.24541399 0.07989497
0.74446973 0.99573832 0.08006116
0.49462797 0.24572331 0.07987660
0.99490849 0.99518410 0.08033162
0.32837150 0.32832980 0.15732809
0.07782825 0.57838783 0.15673381
0.07795841 0.32837422 0.15744408
0.82794448 0.57815519 0.15720760
0.57813318 0.07880029 0.15784391
0.57798468 0.82878517 0.15761152
0.32786930 0.07899855 0.15767446
0.82773057 0.82922461 0.15751523
0.57872863 0.57833699 0.15702495
0.57895319 0.32827083 0.15727399
0.32814932 0.57850851 0.15672139
0.82875923 0.32776584 0.15754760
0.32721218 0.83042676 0.15688554
0.07796230 0.07864216 0.15781170
0.07835835 0.82813166 0.15792460
0.82831590 0.07840935 0.15797173
0.41226489 0.41017827 0.23524566
0.41170970 0.16087108 0.23693165
0.16053244 0.41036656 0.23542038
0.66177992 0.16129226 0.23704299
0.16128528 0.66138604 0.23554928
0.91097196 0.91173489 0.23718275
0.90938113 0.66233671 0.23548621
0.66106808 0.91194192 0.23698227
0.16126923 0.16096709 0.23691745
0.91080184 0.41141666 0.23665845
0.91138844 0.16132464 0.23714730
0.66281970 0.41096286 0.23611364
0.41132084 0.91205961 0.23674763
0.41152301 0.66437612 0.23428513
0.16151839 0.91200238 0.23690836
0.66135797 0.66175768 0.23661548
0.53110850 0.42069420 0.32690794
0.45672393 0.56779174 0.30019876
0.24645800 0.50843751 0.32980019
0.10263720 0.64357249 0.32934689
0.44379917 0.50777324 0.32001466
0.15116520 0.54817711 0.31766793
0.59738185 0.33519813 0.37975051
0.35008027 0.45880656 0.39668223
0.47637516 0.46433671 0.39767103
position of ions in cartesian coordinates (Angst):
11.00207225 6.36584838 0.01918360
9.61875306 8.76637679 0.01641403
8.23225843 6.36663821 0.01755231
6.84440305 8.76689643 0.02539006
12.38742742 3.96444854 0.02023559
11.00376960 1.56221874 0.03053089
9.61778091 3.96420332 0.02106445
2.68859862 1.56552907 0.02149181
15.16026020 8.76620003 0.03077173
13.77217842 6.36740172 0.01624291
12.38740918 8.76577535 0.02312311
5.45901738 6.36629745 0.01531876
8.23098766 1.56248442 0.02620208
6.84655197 3.96360457 0.01929661
5.46003505 1.56304717 0.02513702
4.07338093 3.96410423 0.01501748
12.38796841 7.16095622 2.31700336
11.00384931 4.75757030 2.31522187
9.61864641 7.16389064 2.31290087
13.77427955 4.76029925 2.30751048
11.00369597 9.56095270 2.32304307
4.07734960 2.36203076 2.31810909
8.23438135 9.56579697 2.31351591
12.39268444 2.35882951 2.32247654
8.23172466 4.76031557 2.31010632
6.84380186 7.16115296 2.31274805
5.45862064 4.75942657 2.30577635
15.16026546 7.15908872 2.31618205
9.61866970 2.35635135 2.32114159
13.77368546 9.56061770 2.32596981
6.84604502 2.35932130 2.32060789
16.54720241 9.55529634 2.33382732
5.46070121 3.15247052 4.57076049
4.06913748 5.55341179 4.55349522
2.68464281 3.15289702 4.57413028
12.38431073 5.55117809 4.56725996
6.84652958 0.75660385 4.58574631
11.00238623 7.95761096 4.57899481
4.07297826 0.75850745 4.58082337
13.77372970 7.96183026 4.57619736
9.62228757 5.55292365 4.56195354
8.23854820 3.15190432 4.56918875
6.84509088 5.55457050 4.55313439
11.00532315 3.14705564 4.57713778
8.23119692 7.97337275 4.55790334
1.30030896 0.75508556 4.58481053
5.45945687 7.95133626 4.58809054
9.61811297 0.75285023 4.58945978
6.84454158 3.93834158 6.83445384
5.45636451 1.54460953 6.88343591
4.05465311 3.94014945 6.83952987
8.23120258 1.54865350 6.88667061
5.45451350 6.35032212 6.84327473
15.15401012 8.75405572 6.89073097
13.75384662 6.35945002 6.84144239
12.38449871 8.75604352 6.88490654
2.68028854 1.54553137 6.88302337
12.37863535 3.95023203 6.87549879
10.99876652 1.54896440 6.88970106
9.62676679 3.94587485 6.85967075
9.61622869 8.75717353 6.87808969
8.24544929 6.37903149 6.80654812
6.84637690 8.75662403 6.88275928
11.00082907 6.35389044 6.87425041
8.22044321 4.03931067 9.49746416
8.21117673 5.45167305 8.72149806
5.55095244 4.88178125 9.58149100
4.70553965 6.17928468 9.56832154
7.73517171 4.87540324 9.29719775
4.71474524 5.26334246 9.22901958
8.48126603 3.21841704 11.03266827
6.42467544 4.40524788 11.52457558
7.85555023 4.45834581 11.55330260
--------------------------------------------------------------------------------------------------------
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 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228961E+04 (-0.2538861E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14408.862984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738301
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403925.61523205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01700450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00463005
eigenvalues EBANDS = 2468.24364024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.96094155 eV
energy without entropy = 4228.95631149 energy(sigma->0) = 4228.95939820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4333287E+04 (-0.3933114E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14408.862984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738301
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403925.61523205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01700450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00102375
eigenvalues EBANDS = -1865.04003660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.32634160 eV
energy without entropy = -104.32736535 energy(sigma->0) = -104.32668285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3225654E+03 (-0.3016916E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14408.862984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738301
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403925.61523205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01700450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01016435
eigenvalues EBANDS = -2187.61461803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.89178243 eV
energy without entropy = -426.90194678 energy(sigma->0) = -426.89517055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8483949E+01 (-0.8385211E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14408.862984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738301
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403925.61523205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01700450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01052993
eigenvalues EBANDS = -2196.09893296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37573178 eV
energy without entropy = -435.38626171 energy(sigma->0) = -435.37924176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2915818E+00 (-0.2908513E+00)
number of electron 674.0000009 magnetization 69.8699099
augmentation part 188.3471849 magnetization 53.6485410
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14408.862984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99589E+01 rms(broyden)= 0.99585E+01
rms(prec ) = 0.10035E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738301
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403925.61523205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01700450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01066327
eigenvalues EBANDS = -2196.39064810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66731358 eV
energy without entropy = -435.67797685 energy(sigma->0) = -435.67086800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4726208E+02 (-0.1117913E+02)
number of electron 674.0000009 magnetization 67.2229253
augmentation part 199.3649151 magnetization 50.1314808
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.844329 electrons x Angstroem
Tr[quadrupol] -14395.801166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020856 eV
added-field ion interaction 9.683424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73260E+01 rms(broyden)= 0.73255E+01
rms(prec ) = 0.78803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8937
0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.31487149
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403089.31093722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.77374202
PAW double counting = 52079.86769117 -50371.86973267
entropy T*S EENTRO = 0.01176839
eigenvalues EBANDS = -2909.99423056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.40523530 eV
energy without entropy = -388.41700369 energy(sigma->0) = -388.40915810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.4277057E+03 (-0.4597280E+02)
number of electron 674.0000008 magnetization 65.7267071
augmentation part 181.1230049 magnetization 47.0225291
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.468911 electrons x Angstroem
Tr[quadrupol] -14400.189478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.224237 eV
added-field ion interaction -344.401735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15423E+02 rms(broyden)= 0.15423E+02
rms(prec ) = 0.20709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.0438 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1008.02633116
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403850.34604681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66551972
PAW double counting = 55924.51284499 -54248.94660478
entropy T*S EENTRO = 0.00687529
eigenvalues EBANDS = -2180.83148945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.11097778 eV
energy without entropy = -816.11785308 energy(sigma->0) = -816.11326955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.3182921E+03 (-0.1114988E+02)
number of electron 674.0000009 magnetization 62.8820102
augmentation part 195.6419080 magnetization 51.0088491
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.142789 electrons x Angstroem
Tr[quadrupol] -14409.495207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.134327 eV
added-field ion interaction 101.294511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91970E+01 rms(broyden)= 0.91967E+01
rms(prec ) = 0.10281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.3723 0.3155 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.81248750
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403609.68488908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59510533
PAW double counting = 57891.21758591 -56240.01114830
entropy T*S EENTRO = -0.00712272
eigenvalues EBANDS = -2525.54248239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.81887165 eV
energy without entropy = -497.81174893 energy(sigma->0) = -497.81649741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.6297151E+02 (-0.6600608E+01)
number of electron 674.0000009 magnetization 60.3051366
augmentation part 199.7223850 magnetization 50.2604761
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.636146 electrons x Angstroem
Tr[quadrupol] -14386.988925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011839 eV
added-field ion interaction -22.480004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64276E+01 rms(broyden)= 0.64274E+01
rms(prec ) = 0.87453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.6667 0.6759 0.3643 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.16046033
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -402987.52822260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47656797
PAW double counting = 60676.80819720 -59055.52436565
entropy T*S EENTRO = -0.00951756
eigenvalues EBANDS = -2936.03207153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84735977 eV
energy without entropy = -434.83784220 energy(sigma->0) = -434.84418725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) : 0.4824195E+02 (-0.3895100E+01)
number of electron 674.0000009 magnetization 57.9467558
augmentation part 199.4542881 magnetization 43.7649741
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.678201 electrons x Angstroem
Tr[quadrupol] -14420.611102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.209841 eV
added-field ion interaction -126.604649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35527E+01 rms(broyden)= 0.35524E+01
rms(prec ) = 0.52764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.6034 0.7569 0.7569 0.3311 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.83781433
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403818.11961950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.03074407
PAW double counting = 61036.89445008 -59408.46341265
entropy T*S EENTRO = -0.03262881
eigenvalues EBANDS = -1963.55434948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.60540987 eV
energy without entropy = -386.57278106 energy(sigma->0) = -386.59453360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.6607156E+01 (-0.2252361E+01)
number of electron 674.0000009 magnetization 56.5160085
augmentation part 199.6128859 magnetization 41.1477231
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.834781 electrons x Angstroem
Tr[quadrupol] -14432.843622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020387 eV
added-field ion interaction -44.443344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52156E+01 rms(broyden)= 0.52154E+01
rms(prec ) = 0.69328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.0600 0.7251 0.4814 0.4814 0.1220 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.18857248
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403952.93648123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.13410665
PAW double counting = 61399.99341057 -59772.25853431
entropy T*S EENTRO = 0.00602040
eigenvalues EBANDS = -1918.14125295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.21256631 eV
energy without entropy = -393.21858671 energy(sigma->0) = -393.21457311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9974
total energy-change (2. order) : 0.2353404E+02 (-0.6218663E+00)
number of electron 674.0000010 magnetization 55.4516277
augmentation part 200.6204754 magnetization 39.5952350
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.617658 electrons x Angstroem
Tr[quadrupol] -14425.167375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011161 eV
added-field ion interaction -34.726694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26614E+01 rms(broyden)= 0.26610E+01
rms(prec ) = 0.32992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
2.0212 0.6261 0.6261 0.4365 0.4365 0.1218 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.91444851
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403807.90826027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.99922124
PAW double counting = 62156.76576123 -60538.41173851
entropy T*S EENTRO = -0.00314166
eigenvalues EBANDS = -2039.83640547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.67852283 eV
energy without entropy = -369.67538117 energy(sigma->0) = -369.67747561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.9038176E+00 (-0.2112900E+00)
number of electron 674.0000010 magnetization 54.3497685
augmentation part 200.9783264 magnetization 37.6878389
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209624 electrons x Angstroem
Tr[quadrupol] -14419.893181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001286 eV
added-field ion interaction -8.658544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19061E+01 rms(broyden)= 0.19061E+01
rms(prec ) = 0.23855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
2.0425 0.5296 0.5296 0.5871 0.5871 0.1219 0.4083 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.99247435
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403669.17970620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60364790
PAW double counting = 62169.21917977 -60551.32233395
entropy T*S EENTRO = -0.00328313
eigenvalues EBANDS = -2202.69391129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.58234045 eV
energy without entropy = -370.57905733 energy(sigma->0) = -370.58124608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.3936423E+01 (-0.2010252E+00)
number of electron 674.0000009 magnetization 52.3274696
augmentation part 200.9763575 magnetization 36.8451095
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033336 electrons x Angstroem
Tr[quadrupol] -14414.550883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.277467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14896E+01 rms(broyden)= 0.14895E+01
rms(prec ) = 0.16558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.0988 0.7797 0.7797 0.5274 0.5274 0.5303 0.1218 0.2711 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92973815
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403564.86838408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.85816198
PAW double counting = 62233.30483016 -60615.81280743
entropy T*S EENTRO = -0.01520968
eigenvalues EBANDS = -2316.71668487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.51876368 eV
energy without entropy = -374.50355400 energy(sigma->0) = -374.51369379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.6468340E+01 (-0.2112647E+00)
number of electron 674.0000009 magnetization 50.4878679
augmentation part 201.1086083 magnetization 34.7221284
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.355690 electrons x Angstroem
Tr[quadrupol] -14407.029691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003701 eV
added-field ion interaction 10.446798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13618E+01 rms(broyden)= 0.13617E+01
rms(prec ) = 0.16014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.1365 0.9566 0.9566 0.5913 0.5913 0.4956 0.4956 0.1218 0.2618 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09540007
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403422.45378878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.00499616
PAW double counting = 62329.82875318 -60712.81900536
entropy T*S EENTRO = -0.01051408
eigenvalues EBANDS = -2469.43453680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98710351 eV
energy without entropy = -380.97658943 energy(sigma->0) = -380.98359882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.4602525E+01 (-0.1419967E+00)
number of electron 674.0000009 magnetization 48.2193762
augmentation part 200.9701632 magnetization 33.1536850
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.448637 electrons x Angstroem
Tr[quadrupol] -14405.183128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005888 eV
added-field ion interaction 23.885246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15446E+01 rms(broyden)= 0.15445E+01
rms(prec ) = 0.19269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.2268 1.0842 1.0842 0.6601 0.6601 0.5940 0.4366 0.1218 0.3166 0.2935
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.53166165
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403391.47256230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83125305
PAW double counting = 62315.50576259 -60697.04930329
entropy T*S EENTRO = -0.01078955
eigenvalues EBANDS = -2517.72724323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58962900 eV
energy without entropy = -385.57883944 energy(sigma->0) = -385.58603248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.3618847E+01 (-0.1286256E+00)
number of electron 674.0000009 magnetization 46.4968407
augmentation part 200.6882792 magnetization 31.3721990
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.480972 electrons x Angstroem
Tr[quadrupol] -14405.087674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006768 eV
added-field ion interaction 32.781943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14123E+01 rms(broyden)= 0.14123E+01
rms(prec ) = 0.18145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
2.3163 1.1863 1.1863 0.7035 0.7035 0.6975 0.4314 0.4314 0.1218 0.2796
0.2351 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.42747916
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403402.42707147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.77169714
PAW double counting = 62319.74140795 -60699.82624131
entropy T*S EENTRO = -0.00689202
eigenvalues EBANDS = -2518.69044766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20847611 eV
energy without entropy = -389.20158409 energy(sigma->0) = -389.20617877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.2271719E+01 (-0.7652007E-01)
number of electron 674.0000009 magnetization 43.7819520
augmentation part 200.5155215 magnetization 29.0931454
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.532712 electrons x Angstroem
Tr[quadrupol] -14405.685326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008302 eV
added-field ion interaction 39.487255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.15083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.3681 1.7727 0.7531 0.7531 0.9116 0.7432 0.4811 0.4811 0.1218 0.3384
0.2487 0.2487 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.13125677
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403414.66570239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.01274413
PAW double counting = 62310.85801136 -60690.29060090
entropy T*S EENTRO = -0.01249840
eigenvalues EBANDS = -2514.31499761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.48019495 eV
energy without entropy = -391.46769655 energy(sigma->0) = -391.47602882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.3933286E+01 (-0.1147924E+00)
number of electron 674.0000009 magnetization 42.0965897
augmentation part 200.4096824 magnetization 28.5535278
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.619889 electrons x Angstroem
Tr[quadrupol] -14405.519131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011242 eV
added-field ion interaction 44.099677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83687E+00 rms(broyden)= 0.83685E+00
rms(prec ) = 0.10068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.3982 1.9015 0.7888 0.7888 0.8224 0.8224 0.5064 0.5064 0.1218 0.3482
0.3007 0.2955 0.2127 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.74073942
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403409.43630783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.85232844
PAW double counting = 62242.65440776 -60621.23674036
entropy T*S EENTRO = -0.01418400
eigenvalues EBANDS = -2525.77531684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.41348133 eV
energy without entropy = -395.39929733 energy(sigma->0) = -395.40875333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.2393168E+01 (-0.3492445E-01)
number of electron 674.0000009 magnetization 40.2798833
augmentation part 200.4836661 magnetization 27.4419708
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.699515 electrons x Angstroem
Tr[quadrupol] -14404.769036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014315 eV
added-field ion interaction 47.677310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71980E+00 rms(broyden)= 0.71980E+00
rms(prec ) = 0.83646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.5219 1.8173 0.8272 0.8272 0.8609 0.8609 0.5319 0.5319 0.3699 0.3699
0.1218 0.2935 0.2396 0.2396 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.31529809
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403387.68213171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80029910
PAW double counting = 62197.26672713 -60575.69623855
entropy T*S EENTRO = -0.01857653
eigenvalues EBANDS = -2551.59361885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.80664924 eV
energy without entropy = -397.78807271 energy(sigma->0) = -397.80045706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.1916735E+01 (-0.3608517E-01)
number of electron 674.0000009 magnetization 36.3414117
augmentation part 200.5335572 magnetization 24.2505856
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.765064 electrons x Angstroem
Tr[quadrupol] -14404.100639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017124 eV
added-field ion interaction 52.144979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71900E+00 rms(broyden)= 0.71900E+00
rms(prec ) = 0.83908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.7459 1.8670 0.9964 0.9964 0.8268 0.8268 0.6808 0.6808 0.4849 0.4849
0.1218 0.3272 0.2651 0.2456 0.1886 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.78015923
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403368.34546286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.34683502
PAW double counting = 62182.62859108 -60561.20517712
entropy T*S EENTRO = -0.01644846
eigenvalues EBANDS = -2575.71347339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.72338441 eV
energy without entropy = -399.70693595 energy(sigma->0) = -399.71790159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.2959734E+01 (-0.1212416E+00)
number of electron 674.0000009 magnetization 30.5280366
augmentation part 200.5221959 magnetization 19.7522822
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.847623 electrons x Angstroem
Tr[quadrupol] -14403.218020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021019 eV
added-field ion interaction 52.714036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67493E+00 rms(broyden)= 0.67492E+00
rms(prec ) = 0.77160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
3.6466 2.1408 1.3845 1.3845 0.7831 0.7831 0.5619 0.5619 0.6023 0.6023
0.3908 0.1218 0.3051 0.2731 0.2305 0.1879 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.34532092
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403349.30283976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19080282
PAW double counting = 62105.58581600 -60483.72405866
entropy T*S EENTRO = -0.01474695
eigenvalues EBANDS = -2596.56500450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68311804 eV
energy without entropy = -402.66837109 energy(sigma->0) = -402.67820239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13213
total energy-change (2. order) :-0.3926563E+01 (-0.2106224E+00)
number of electron 674.0000009 magnetization 26.7739224
augmentation part 200.3307969 magnetization 18.0143277
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.782704 electrons x Angstroem
Tr[quadrupol] -14402.775146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017922 eV
added-field ion interaction 34.664886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60669E+00 rms(broyden)= 0.60668E+00
rms(prec ) = 0.69586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
4.8508 2.2462 1.5006 1.5006 0.7936 0.7936 0.6660 0.6660 0.5576 0.5576
0.3923 0.3923 0.1218 0.2905 0.2646 0.2315 0.1882 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.29926673
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403353.58590848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25133659
PAW double counting = 61952.50222083 -60329.27424535
entropy T*S EENTRO = -0.01912140
eigenvalues EBANDS = -2576.58482215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.60968115 eV
energy without entropy = -406.59055975 energy(sigma->0) = -406.60330735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.2507319E+01 (-0.9090958E-01)
number of electron 674.0000009 magnetization 23.6729407
augmentation part 200.1725072 magnetization 16.6103118
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.626990 electrons x Angstroem
Tr[quadrupol] -14404.027806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011501 eV
added-field ion interaction 27.768522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63480E+00 rms(broyden)= 0.63479E+00
rms(prec ) = 0.72848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
5.4807 2.3230 1.5846 1.5846 0.8052 0.8052 0.6915 0.6915 0.5592 0.5592
0.3984 0.3984 0.1218 0.3014 0.2593 0.2422 0.1879 0.2147 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.40932507
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403377.39534993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21110389
PAW double counting = 61858.46590957 -60234.68917283
entropy T*S EENTRO = -0.02509390
eigenvalues EBANDS = -2546.89531430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11700034 eV
energy without entropy = -409.09190643 energy(sigma->0) = -409.10863570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11682
total energy-change (2. order) :-0.1223014E+01 (-0.4843519E-01)
number of electron 674.0000009 magnetization 23.3751444
augmentation part 200.0936015 magnetization 17.8082287
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.436114 electrons x Angstroem
Tr[quadrupol] -14405.467251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005564 eV
added-field ion interaction 16.712495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64370E+00 rms(broyden)= 0.64369E+00
rms(prec ) = 0.74795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
5.5235 2.3350 1.5962 1.5962 0.8060 0.8060 0.6898 0.6898 0.5585 0.5585
0.3940 0.3940 0.1218 0.3003 0.2561 0.2425 0.1873 0.2041 0.2041 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35923456
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403404.70351555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19013731
PAW double counting = 61785.50600105 -60161.51341305
entropy T*S EENTRO = -0.02379500
eigenvalues EBANDS = -2508.95625543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34001402 eV
energy without entropy = -410.31621902 energy(sigma->0) = -410.33208236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.5456266E-02 (-0.2403968E-02)
number of electron 674.0000009 magnetization 23.6041174
augmentation part 200.0858208 magnetization 18.1816583
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.411434 electrons x Angstroem
Tr[quadrupol] -14405.641729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004952 eV
added-field ion interaction 14.539147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64237E+00 rms(broyden)= 0.64237E+00
rms(prec ) = 0.74953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
5.5661 2.3480 1.6053 1.6053 0.8061 0.8061 0.6868 0.6868 0.5580 0.5580
0.3921 0.3921 0.1218 0.2984 0.2596 0.2377 0.2062 0.1874 0.1976 0.1830
0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.18649871
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403407.72350966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19761654
PAW double counting = 61778.52043728 -60154.51297401
entropy T*S EENTRO = -0.02331496
eigenvalues EBANDS = -2503.79181628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34547029 eV
energy without entropy = -410.32215533 energy(sigma->0) = -410.33769864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.1126551E+00 (-0.4064237E-03)
number of electron 674.0000009 magnetization 24.5615254
augmentation part 200.0897681 magnetization 19.0213639
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.424043 electrons x Angstroem
Tr[quadrupol] -14405.493264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005260 eV
added-field ion interaction 14.984731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64291E+00 rms(broyden)= 0.64291E+00
rms(prec ) = 0.75202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
5.5314 2.3534 1.5972 1.5972 0.5898 0.8108 0.8108 0.6926 0.6926 0.5578
0.5578 0.3500 0.3500 0.3598 0.3598 0.1218 0.2924 0.2573 0.2335 0.2036
0.1884 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.63177421
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403405.48178104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31026619
PAW double counting = 61784.83444889 -60160.84685849
entropy T*S EENTRO = -0.02346091
eigenvalues EBANDS = -2506.45879612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.23281518 eV
energy without entropy = -410.20935427 energy(sigma->0) = -410.22499487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) : 0.2163336E+00 (-0.1355817E-02)
number of electron 674.0000009 magnetization 28.2661593
augmentation part 200.1041840 magnetization 22.1829505
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.463834 electrons x Angstroem
Tr[quadrupol] -14405.000116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006294 eV
added-field ion interaction 16.390848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62528E+00 rms(broyden)= 0.62528E+00
rms(prec ) = 0.73308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
6.0313 3.2826 2.3192 1.5189 1.5189 0.8281 0.8281 0.7287 0.7287 0.5965
0.5965 0.5649 0.5649 0.4088 0.4088 0.1218 0.3056 0.2673 0.2528 0.2296
0.1882 0.2031 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.03685739
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403398.07041679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.54099199
PAW double counting = 61794.29094607 -60170.25667574
entropy T*S EENTRO = -0.02484210
eigenvalues EBANDS = -2515.33493450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01648160 eV
energy without entropy = -409.99163950 energy(sigma->0) = -410.00820090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15220
total energy-change (2. order) : 0.4889537E+00 (-0.1497561E-01)
number of electron 674.0000009 magnetization 31.8847607
augmentation part 200.1432554 magnetization 23.8205390
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.649851 electrons x Angstroem
Tr[quadrupol] -14402.998558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012355 eV
added-field ion interaction 22.964305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60602E+00 rms(broyden)= 0.60601E+00
rms(prec ) = 0.69202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
6.0725 5.6992 2.3780 1.4884 1.4884 0.8324 0.8324 0.7632 0.7632 0.6504
0.6504 0.5700 0.5700 0.4270 0.4270 0.1218 0.3049 0.2696 0.2508 0.2458
0.2286 0.1882 0.2030 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.60425362
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403366.97127001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17763163
PAW double counting = 61833.69129314 -60209.70473190
entropy T*S EENTRO = -0.02019996
eigenvalues EBANDS = -2553.10609653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52752791 eV
energy without entropy = -409.50732796 energy(sigma->0) = -409.52079459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14685
total energy-change (2. order) : 0.3023004E+00 (-0.9005014E-02)
number of electron 674.0000009 magnetization 31.8439086
augmentation part 200.1545871 magnetization 22.2944093
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.767938 electrons x Angstroem
Tr[quadrupol] -14401.356666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017253 eV
added-field ion interaction 27.137218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63658E+00 rms(broyden)= 0.63657E+00
rms(prec ) = 0.71337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
6.1873 5.1016 2.3625 1.4927 1.4927 0.8315 0.8315 0.7534 0.7534 0.6526
0.6526 0.5703 0.5703 0.4279 0.4279 0.1218 0.3058 0.2703 0.2579 0.2462
0.2290 0.2030 0.1882 0.1156 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.77226917
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403342.19402508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80039317
PAW double counting = 61854.72307692 -60230.62574327
entropy T*S EENTRO = -0.01088426
eigenvalues EBANDS = -2582.49190625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22522751 eV
energy without entropy = -409.21434325 energy(sigma->0) = -409.22159942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.1175819E+00 (-0.1321761E-03)
number of electron 674.0000009 magnetization 30.3196052
augmentation part 200.1533566 magnetization 20.7830060
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.766726 electrons x Angstroem
Tr[quadrupol] -14401.380584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017198 eV
added-field ion interaction 27.094400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63608E+00 rms(broyden)= 0.63608E+00
rms(prec ) = 0.71289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
6.4156 4.3762 2.3512 1.4887 1.4887 0.8299 0.8299 0.4693 0.7449 0.7449
0.6573 0.6573 0.5711 0.5711 0.4266 0.4266 0.1218 0.3063 0.2684 0.2524
0.2302 0.2034 0.1882 0.2039 0.2039 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.72950490
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403342.47416495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68039468
PAW double counting = 61854.40301695 -60230.29746399
entropy T*S EENTRO = -0.01103240
eigenvalues EBANDS = -2582.17465673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34280945 eV
energy without entropy = -409.33177705 energy(sigma->0) = -409.33913198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12711
total energy-change (2. order) :-0.2414338E+00 (-0.1288226E-02)
number of electron 674.0000009 magnetization 22.5238286
augmentation part 200.1490626 magnetization 13.4217211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.698377 electrons x Angstroem
Tr[quadrupol] -14402.147490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014269 eV
added-field ion interaction 24.679081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60016E+00 rms(broyden)= 0.60016E+00
rms(prec ) = 0.68216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
8.1949 2.3740 2.3740 2.3070 1.4968 1.4968 0.8298 0.8298 0.8032 0.8032
0.7870 0.5656 0.5656 0.4754 0.4754 0.4403 0.1218 0.3406 0.3406 0.3014
0.3014 0.2656 0.2532 0.2295 0.1882 0.2031 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.31711622
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403354.22111486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36028108
PAW double counting = 61838.19993252 -60214.15064401
entropy T*S EENTRO = -0.01293321
eigenvalues EBANDS = -2567.87847309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58424327 eV
energy without entropy = -409.57131005 energy(sigma->0) = -409.57993220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17685
total energy-change (2. order) :-0.3414777E-01 (-0.4935477E-01)
number of electron 674.0000009 magnetization 13.7358707
augmentation part 200.0848739 magnetization 7.7522077
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.303135 electrons x Angstroem
Tr[quadrupol] -14407.156777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002688 eV
added-field ion interaction 10.712115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49872E+00 rms(broyden)= 0.49870E+00
rms(prec ) = 0.52225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
9.7138 2.7033 2.7033 2.2516 1.5048 1.5048 0.8274 0.8274 0.8466 0.8466
0.7615 0.5639 0.5639 0.4914 0.4543 0.4543 0.4093 0.4093 0.1218 0.3041
0.2813 0.2813 0.2680 0.2520 0.2296 0.1882 0.2031 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36172988
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403430.92083623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11180432
PAW double counting = 61747.99808844 -60124.20216958
entropy T*S EENTRO = -0.02667715
eigenvalues EBANDS = -2476.74192281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61839104 eV
energy without entropy = -409.59171389 energy(sigma->0) = -409.60949866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17840
total energy-change (2. order) : 0.3786754E+00 (-0.5008091E-01)
number of electron 674.0000009 magnetization 5.8460600
augmentation part 200.0040246 magnetization 3.7458638
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.146483 electrons x Angstroem
Tr[quadrupol] -14412.721005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction -3.428174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54316E+00 rms(broyden)= 0.54313E+00
rms(prec ) = 0.55447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
12.1700 2.9858 2.9858 2.2169 1.4295 1.4295 0.8250 0.8250 0.8595 0.8595
0.6084 0.6084 0.5679 0.5679 0.5845 0.5845 0.4141 0.4141 0.1218 0.3028
0.3028 0.3053 0.2684 0.1882 0.2031 0.2495 0.2289 0.2315 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22350144
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403515.25350509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49370958
PAW double counting = 61672.72065412 -60049.54578449
entropy T*S EENTRO = -0.00471073
eigenvalues EBANDS = -2377.67517251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23971559 eV
energy without entropy = -409.23500486 energy(sigma->0) = -409.23814535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17423
total energy-change (2. order) :-0.1277861E+01 (-0.2851912E-01)
number of electron 674.0000009 magnetization 2.7278160
augmentation part 199.9935253 magnetization 1.8004394
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.485142 electrons x Angstroem
Tr[quadrupol] -14417.068067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006886 eV
added-field ion interaction -11.353916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49462E+00 rms(broyden)= 0.49460E+00
rms(prec ) = 0.51843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
14.1891 2.8895 2.8895 2.1527 1.3938 1.3938 0.8346 0.8346 0.8222 0.8222
0.6871 0.6184 0.6184 0.5476 0.5476 0.5249 0.5249 0.4428 0.1218 0.3016
0.3016 0.3038 0.2718 0.2481 0.2481 0.2468 0.2297 0.1882 0.2031 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29150193
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403573.90971933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32072855
PAW double counting = 61612.28648332 -59989.71142134
entropy T*S EENTRO = 0.00901642
eigenvalues EBANDS = -2310.60575788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51757625 eV
energy without entropy = -410.52659267 energy(sigma->0) = -410.52058172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15523
total energy-change (2. order) :-0.7805808E+00 (-0.5509298E-02)
number of electron 674.0000009 magnetization 2.7623402
augmentation part 200.0130415 magnetization 2.4689730
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.581546 electrons x Angstroem
Tr[quadrupol] -14418.401415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009894 eV
added-field ion interaction -13.610083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50384E+00 rms(broyden)= 0.50384E+00
rms(prec ) = 0.52942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
14.5556 2.8093 2.8093 2.1424 1.4345 1.4345 0.8328 0.8328 0.7411 0.7411
0.7726 0.6343 0.6343 0.5341 0.5341 0.5384 0.5384 0.4407 0.1218 0.3032
0.3032 0.3292 0.3292 0.3038 0.2689 0.2504 0.2296 0.1882 0.1654 0.2032
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.03232640
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403589.08374745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55194037
PAW double counting = 61597.94187849 -59975.61775063
entropy T*S EENTRO = 0.00214179
eigenvalues EBANDS = -2292.92653808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29815702 eV
energy without entropy = -411.30029881 energy(sigma->0) = -411.29887095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.1975607E+00 (-0.8250953E-03)
number of electron 674.0000009 magnetization 4.5029228
augmentation part 200.0279798 magnetization 4.2388254
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.557917 electrons x Angstroem
Tr[quadrupol] -14418.198219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009106 eV
added-field ion interaction -13.057098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47106E+00 rms(broyden)= 0.47106E+00
rms(prec ) = 0.50114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
14.8836 2.7738 2.7738 2.1276 1.5584 1.5584 0.8920 0.8920 0.8244 0.8244
0.8072 0.8072 0.6377 0.6377 0.5827 0.5827 0.5527 0.5527 0.1218 0.3704
0.3704 0.3111 0.3111 0.3046 0.2677 0.2501 0.2295 0.2409 0.2031 0.1882
0.1654 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.58609909
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403584.49245267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33895087
PAW double counting = 61602.79559156 -59980.44067451
entropy T*S EENTRO = 0.00203032
eigenvalues EBANDS = -2298.08685445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49571769 eV
energy without entropy = -411.49774802 energy(sigma->0) = -411.49639447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15092
total energy-change (2. order) :-0.8752446E+00 (-0.4062328E-02)
number of electron 674.0000009 magnetization 4.4508544
augmentation part 200.0376572 magnetization 3.8242415
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.472517 electrons x Angstroem
Tr[quadrupol] -14417.200998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006532 eV
added-field ion interaction -11.058450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36590E+00 rms(broyden)= 0.36589E+00
rms(prec ) = 0.40381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
17.0183 2.7315 2.7315 2.0278 1.7000 1.7000 1.0771 1.0771 1.0522 1.0522
0.8200 0.8200 0.6272 0.6272 0.5683 0.5683 0.5428 0.4886 0.4886 0.1218
0.3602 0.3602 0.3071 0.3071 0.3060 0.2653 0.2532 0.2296 0.2417 0.1882
0.2031 0.1654 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58732152
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403566.42683378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39469650
PAW double counting = 61637.17627303 -60014.72591287
entropy T*S EENTRO = 0.00259083
eigenvalues EBANDS = -2318.18068965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37096234 eV
energy without entropy = -412.37355316 energy(sigma->0) = -412.37182594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15735
total energy-change (2. order) :-0.1826308E+01 (-0.4950113E-02)
number of electron 674.0000009 magnetization 3.2151776
augmentation part 200.0618002 magnetization 2.6119429
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.487434 electrons x Angstroem
Tr[quadrupol] -14417.403949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006951 eV
added-field ion interaction -11.407565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27411E+00 rms(broyden)= 0.27411E+00
rms(prec ) = 0.31015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
19.3472 2.6221 2.6221 1.9555 1.8034 1.8034 1.0992 1.0992 1.1851 1.1851
0.8175 0.8175 0.6377 0.6377 0.5621 0.5621 0.6235 0.4983 0.4983 0.1218
0.3746 0.3746 0.3076 0.3076 0.3058 0.3058 0.2675 0.1882 0.2031 0.2511
0.2295 0.2398 0.1654 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.23778762
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403560.88110019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40808137
PAW double counting = 61667.59677242 -60045.45141271
entropy T*S EENTRO = 0.00264563
eigenvalues EBANDS = -2322.91163619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19726996 eV
energy without entropy = -414.19991559 energy(sigma->0) = -414.19815184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14599
total energy-change (2. order) :-0.1007170E+01 (-0.2485424E-02)
number of electron 674.0000009 magnetization 2.5201688
augmentation part 200.0944586 magnetization 2.1518784
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.550015 electrons x Angstroem
Tr[quadrupol] -14418.136506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008850 eV
added-field ion interaction -12.872154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22232E+00 rms(broyden)= 0.22231E+00
rms(prec ) = 0.25675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
20.9406 2.5239 2.5239 2.0274 1.7543 1.7543 1.2986 1.2986 1.1413 1.1413
0.8163 0.8163 0.6932 0.6932 0.5676 0.5676 0.6315 0.5366 0.5366 0.4494
0.1218 0.3916 0.3120 0.3120 0.3288 0.3051 0.1882 0.2031 0.2675 0.2552
0.2552 0.2297 0.2332 0.1654 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77129974
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403562.12656761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25339365
PAW double counting = 61662.49111670 -60040.59406359
entropy T*S EENTRO = 0.00087229
eigenvalues EBANDS = -2319.80208361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20444035 eV
energy without entropy = -415.20531264 energy(sigma->0) = -415.20473111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12911
total energy-change (2. order) :-0.1572534E+00 (-0.1059066E-02)
number of electron 674.0000009 magnetization 2.2341912
augmentation part 200.1092118 magnetization 1.9859440
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.571946 electrons x Angstroem
Tr[quadrupol] -14418.305082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009570 eV
added-field ion interaction -13.385416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20101E+00 rms(broyden)= 0.20100E+00
rms(prec ) = 0.23047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
21.5494 2.4263 2.4263 2.1044 1.6768 1.6768 1.4719 1.4719 1.1414 1.1414
0.8195 0.8195 0.7333 0.7333 0.5714 0.5714 0.5795 0.5795 0.5328 0.5328
0.3896 0.1218 0.3135 0.3135 0.3147 0.3147 0.3061 0.2659 0.2528 0.2296
0.2365 0.2031 0.1882 0.1921 0.1654 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25731719
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403558.28072466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02493350
PAW double counting = 61655.99280764 -60034.17109495
entropy T*S EENTRO = 0.00035586
eigenvalues EBANDS = -2322.98688040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36169374 eV
energy without entropy = -415.36204960 energy(sigma->0) = -415.36181236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12047
total energy-change (2. order) :-0.8631767E-01 (-0.6507968E-03)
number of electron 674.0000009 magnetization 1.8764765
augmentation part 200.1172748 magnetization 1.6617602
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.561431 electrons x Angstroem
Tr[quadrupol] -14418.133012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009221 eV
added-field ion interaction -13.139321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16345E+00 rms(broyden)= 0.16345E+00
rms(prec ) = 0.18550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
21.9427 2.2337 2.2337 2.0806 1.8846 1.8846 1.6219 1.6219 1.0529 1.0529
0.8232 0.8232 0.7890 0.7890 0.6096 0.6096 0.5774 0.5774 0.4872 0.4872
0.4670 0.1218 0.3605 0.3605 0.3073 0.3073 0.3043 0.1882 0.2031 0.2616
0.2616 0.2295 0.2499 0.2419 0.1655 0.1656 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.50376076
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403550.70030259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88563995
PAW double counting = 61660.88394285 -60039.11692659
entropy T*S EENTRO = 0.00010219
eigenvalues EBANDS = -2330.70582006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44801141 eV
energy without entropy = -415.44811360 energy(sigma->0) = -415.44804547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.1290889E+00 (-0.5206161E-03)
number of electron 674.0000009 magnetization 0.9887637
augmentation part 200.1250472 magnetization 0.8342671
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.541506 electrons x Angstroem
Tr[quadrupol] -14417.935517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008578 eV
added-field ion interaction -12.673021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13127E+00 rms(broyden)= 0.13127E+00
rms(prec ) = 0.14879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
22.8211 2.3575 2.3575 2.1603 2.1603 2.1200 1.5018 1.5018 1.0199 1.0199
0.9270 0.9270 0.8216 0.8216 0.6473 0.6473 0.5672 0.5672 0.5596 0.5111
0.5111 0.1218 0.3707 0.3707 0.3098 0.3098 0.3162 0.3085 0.1882 0.2031
0.2669 0.2537 0.2537 0.2296 0.2354 0.1654 0.1662 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.97070394
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403542.73507590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71199090
PAW double counting = 61671.38694147 -60049.69420363
entropy T*S EENTRO = -0.00073478
eigenvalues EBANDS = -2339.01831442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57710034 eV
energy without entropy = -415.57636556 energy(sigma->0) = -415.57685541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12326
total energy-change (2. order) :-0.1460065E+00 (-0.7606624E-03)
number of electron 674.0000009 magnetization 0.5964505
augmentation part 200.1397371 magnetization 0.6153420
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.528605 electrons x Angstroem
Tr[quadrupol] -14417.832369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008175 eV
added-field ion interaction -12.371091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12120E+00 rms(broyden)= 0.12120E+00
rms(prec ) = 0.14154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
23.0341 2.5129 2.5129 2.3962 2.1858 2.1858 1.4431 1.4431 1.0269 1.0269
1.0529 1.0529 0.8195 0.8195 0.6662 0.6662 0.5662 0.5662 0.6066 0.5290
0.5290 0.4260 0.1218 0.3887 0.3111 0.3111 0.3206 0.3206 0.3058 0.2664
0.1882 0.2031 0.2519 0.2295 0.2401 0.2401 0.1654 0.1661 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.27303775
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403532.85946740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50873003
PAW double counting = 61678.60660379 -60056.99902704
entropy T*S EENTRO = -0.00117306
eigenvalues EBANDS = -2349.05340301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72310685 eV
energy without entropy = -415.72193379 energy(sigma->0) = -415.72271583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12906
total energy-change (2. order) :-0.3922027E+00 (-0.1055834E-02)
number of electron 674.0000009 magnetization 0.7889436
augmentation part 200.1619681 magnetization 0.8698977
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.476350 electrons x Angstroem
Tr[quadrupol] -14417.116549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006638 eV
added-field ion interaction -11.148158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97830E-01 rms(broyden)= 0.97828E-01
rms(prec ) = 0.11903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
22.8287 2.9619 2.6882 2.6882 2.1807 2.1807 1.4867 1.4867 1.0331 1.0331
1.1378 1.1378 0.8200 0.8200 0.6674 0.6674 0.5695 0.5695 0.6173 0.6173
0.5457 0.5457 0.1218 0.3932 0.3497 0.3497 0.3097 0.3097 0.3060 0.2905
0.2667 0.1882 0.2031 0.2296 0.2513 0.2456 0.2360 0.1654 0.1661 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49750684
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403511.17557218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02603754
PAW double counting = 61690.78241639 -60069.21792238
entropy T*S EENTRO = -0.00158120
eigenvalues EBANDS = -2371.82778663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11530953 eV
energy without entropy = -416.11372834 energy(sigma->0) = -416.11478247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13364
total energy-change (2. order) :-0.1853309E+00 (-0.1496579E-02)
number of electron 674.0000009 magnetization 0.8881902
augmentation part 200.1853385 magnetization 0.8904273
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.394051 electrons x Angstroem
Tr[quadrupol] -14415.516791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction -12.749198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61837E-01 rms(broyden)= 0.61831E-01
rms(prec ) = 0.71458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
22.8744 3.4882 2.5883 2.5883 2.1913 2.1913 1.6239 1.6239 1.0346 1.0346
1.0838 1.0838 0.8206 0.8206 0.6653 0.6653 0.7251 0.7251 0.5702 0.5702
0.5252 0.5252 0.4394 0.1218 0.3603 0.3603 0.3099 0.3099 0.3282 0.3064
0.2733 0.2672 0.1882 0.2031 0.2518 0.2296 0.2393 0.2393 0.1654 0.1661
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89856328
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403476.74219968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73806425
PAW double counting = 61707.82162854 -60086.25908692
entropy T*S EENTRO = -0.00197244
eigenvalues EBANDS = -2404.55722957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30064045 eV
energy without entropy = -416.29866801 energy(sigma->0) = -416.29998297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12066
total energy-change (2. order) :-0.2929460E-01 (-0.6195278E-03)
number of electron 674.0000009 magnetization 0.9358847
augmentation part 200.1985452 magnetization 0.8890891
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.342340 electrons x Angstroem
Tr[quadrupol] -14414.581371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003429 eV
added-field ion interaction -12.097530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46875E-01 rms(broyden)= 0.46871E-01
rms(prec ) = 0.50464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
22.9426 4.2398 2.2022 2.2022 2.2732 2.2732 1.8408 1.8408 1.1976 1.0342
1.0342 0.9759 0.9759 0.8208 0.8208 0.7416 0.6628 0.6628 0.5691 0.5691
0.5285 0.5285 0.4989 0.1218 0.3763 0.3709 0.3709 0.3097 0.3097 0.3061
0.3061 0.1882 0.2031 0.2666 0.2540 0.2540 0.2296 0.2411 0.2356 0.1654
0.1661 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55134501
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403456.10136945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65776672
PAW double counting = 61717.02233962 -60095.48592519
entropy T*S EENTRO = -0.00193867
eigenvalues EBANDS = -2425.77374516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32993505 eV
energy without entropy = -416.32799637 energy(sigma->0) = -416.32928882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12285
total energy-change (2. order) :-0.7112181E-01 (-0.7278633E-03)
number of electron 674.0000009 magnetization 0.9941143
augmentation part 200.2186463 magnetization 0.9005976
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.274525 electrons x Angstroem
Tr[quadrupol] -14413.526236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002205 eV
added-field ion interaction -8.062949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39966E-01 rms(broyden)= 0.39962E-01
rms(prec ) = 0.41105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
22.8211 5.6303 2.4177 2.2533 2.2533 2.2000 2.2000 1.0342 1.0342 1.2188
1.2188 1.1142 1.1142 0.8205 0.8205 0.9460 0.6605 0.6605 0.5696 0.5696
0.5858 0.5858 0.5216 0.5216 0.1218 0.3707 0.3707 0.3099 0.3099 0.3419
0.3040 0.2995 0.2666 0.1882 0.2031 0.2504 0.2504 0.2296 0.2371 0.2371
0.1654 0.1661 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58714955
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403430.00806582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52309821
PAW double counting = 61728.65543272 -60107.20522239
entropy T*S EENTRO = -0.00173032
eigenvalues EBANDS = -2455.75331090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40105685 eV
energy without entropy = -416.39932654 energy(sigma->0) = -416.40048008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12459
total energy-change (2. order) :-0.5558262E-01 (-0.7673769E-03)
number of electron 674.0000009 magnetization 0.8560948
augmentation part 200.2376973 magnetization 0.7144113
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.206319 electrons x Angstroem
Tr[quadrupol] -14412.286782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001245 eV
added-field ion interaction -5.444130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53783E-01 rms(broyden)= 0.53780E-01
rms(prec ) = 0.58623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
22.8388 6.8392 2.5187 2.5187 2.4011 2.2049 2.2049 1.3334 1.3334 1.2588
1.0349 1.0349 0.9806 0.9806 0.8206 0.8206 0.6617 0.6617 0.5696 0.5696
0.6301 0.6301 0.5229 0.5229 0.1218 0.3823 0.3823 0.3099 0.3099 0.3273
0.3273 0.3062 0.2855 0.1882 0.2665 0.2031 0.2509 0.2509 0.2296 0.2347
0.2347 0.1654 0.1661 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20692810
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403401.96041742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40413141
PAW double counting = 61738.12635854 -60116.75106912
entropy T*S EENTRO = -0.00169491
eigenvalues EBANDS = -2486.28246817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45663947 eV
energy without entropy = -416.45494456 energy(sigma->0) = -416.45607450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11984
total energy-change (2. order) :-0.1511897E+00 (-0.5752866E-03)
number of electron 674.0000009 magnetization 0.1089796
augmentation part 200.2497618 magnetization -0.0395079
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.158240 electrons x Angstroem
Tr[quadrupol] -14411.135363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000733 eV
added-field ion interaction -4.175451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48241E-01 rms(broyden)= 0.48240E-01
rms(prec ) = 0.54860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
23.5342 4.6545 2.2499 2.2499 2.5220 1.9517 1.9517 1.0072 1.0072 1.2520
1.1490 1.1490 0.7595 0.7595 0.7337 0.7337 0.6284 0.6284 0.5865 0.5169
0.5169 0.1079 0.2980 0.2980 0.3764 0.3638 0.3103 0.3021 0.3021 0.1670
0.1651 0.1644 0.1881 0.2030 0.2775 0.2513 0.2465 0.2297 0.2352 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47611991
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403377.90711003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20965635
PAW double counting = 61739.90450085 -60118.57725410
entropy T*S EENTRO = -0.00132524
eigenvalues EBANDS = -2511.51400903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60782919 eV
energy without entropy = -416.60650396 energy(sigma->0) = -416.60738745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11960
total energy-change (2. order) : 0.2048375E-01 (-0.6141572E-03)
number of electron 674.0000009 magnetization 0.0901850
augmentation part 200.2353811 magnetization 0.1036388
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.215749 electrons x Angstroem
Tr[quadrupol] -14411.812407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction -5.692950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27401E-01 rms(broyden)= 0.27398E-01
rms(prec ) = 0.30034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
23.4016 5.1958 2.8729 2.2398 2.2398 1.8397 1.8397 1.4630 1.0126 1.0126
1.1424 1.1424 0.7822 0.7822 0.7277 0.7277 0.6214 0.6214 0.5761 0.5573
0.5573 0.1164 0.3897 0.2975 0.2975 0.3539 0.3539 0.3231 0.1669 0.1648
0.1645 0.1880 0.3053 0.2913 0.2028 0.2710 0.2295 0.2344 0.2344 0.2517
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95799214
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403394.16053440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27014180
PAW double counting = 61724.43403044 -60103.05123388
entropy T*S EENTRO = -0.00163312
eigenvalues EBANDS = -2493.83770051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58734545 eV
energy without entropy = -416.58571233 energy(sigma->0) = -416.58680107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.4044879E-01 (-0.1229788E-03)
number of electron 674.0000009 magnetization 0.0904173
augmentation part 200.2279598 magnetization 0.1025119
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.207829 electrons x Angstroem
Tr[quadrupol] -14411.506843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001264 eV
added-field ion interaction -6.104046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22321E-01 rms(broyden)= 0.22321E-01
rms(prec ) = 0.24981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
23.2488 6.2414 2.9736 2.2459 2.2459 1.8606 1.8606 1.4645 1.0198 1.0198
1.1323 1.1323 0.8891 0.8891 0.7275 0.7275 0.7001 0.7001 0.6135 0.6135
0.5714 0.4936 0.1133 0.3776 0.3776 0.2963 0.2963 0.3373 0.3069 0.2959
0.2959 0.1880 0.1669 0.1650 0.1645 0.2028 0.2703 0.2516 0.2295 0.2349
0.2349 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54699354
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403390.12777772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23657930
PAW double counting = 61727.47521819 -60106.06404218
entropy T*S EENTRO = -0.00160508
eigenvalues EBANDS = -2497.49475238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62779424 eV
energy without entropy = -416.62618916 energy(sigma->0) = -416.62725922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.5090305E-01 (-0.1198209E-03)
number of electron 674.0000009 magnetization -0.0591973
augmentation part 200.2192164 magnetization -0.0474272
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.207127 electrons x Angstroem
Tr[quadrupol] -14411.312027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001255 eV
added-field ion interaction -6.701433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15224E-01 rms(broyden)= 0.15223E-01
rms(prec ) = 0.16511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
23.4423 7.5988 3.0420 2.2471 2.2471 2.0257 2.0257 1.5146 1.0124 1.0124
1.1214 1.1214 0.9089 0.8344 0.8344 0.7274 0.7274 0.7388 0.6172 0.6172
0.5762 0.5127 0.1120 0.4142 0.2972 0.2972 0.3941 0.3638 0.3207 0.1669
0.1649 0.1645 0.1880 0.3076 0.2028 0.2888 0.2888 0.2641 0.2522 0.2295
0.2349 0.2349 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94961530
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403388.40050362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19360544
PAW double counting = 61730.29055497 -60108.84123163
entropy T*S EENTRO = -0.00173047
eigenvalues EBANDS = -2498.67059938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67869729 eV
energy without entropy = -416.67696683 energy(sigma->0) = -416.67812047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.5521436E-01 (-0.1337196E-03)
number of electron 674.0000009 magnetization -0.2458378
augmentation part 200.2174303 magnetization -0.2089082
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.208681 electrons x Angstroem
Tr[quadrupol] -14411.077898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -6.751682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11380E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.12192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
23.8277 8.6136 3.0644 2.2132 2.2132 2.1648 2.1648 1.6257 1.0087 1.0087
1.0801 1.0801 0.9856 0.9856 0.7962 0.7962 0.7423 0.7423 0.6219 0.6219
0.6189 0.5649 0.5083 0.1143 0.2967 0.2967 0.3787 0.3787 0.3550 0.1669
0.1650 0.1645 0.1880 0.3147 0.3068 0.2918 0.2027 0.2790 0.2619 0.2522
0.2294 0.2348 0.2348 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89934790
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403384.56854289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13745274
PAW double counting = 61731.27210408 -60109.82369594
entropy T*S EENTRO = -0.00168235
eigenvalues EBANDS = -2502.45048727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73391166 eV
energy without entropy = -416.73222930 energy(sigma->0) = -416.73335087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.5978371E-01 (-0.6467420E-04)
number of electron 674.0000009 magnetization -0.1915492
augmentation part 200.2211505 magnetization -0.1243787
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.209976 electrons x Angstroem
Tr[quadrupol] -14410.889538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction -7.420075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15476E-01 rms(broyden)= 0.15476E-01
rms(prec ) = 0.15991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
19.0474 6.5099 2.4337 1.7799 1.7799 1.8630 1.8630 1.1464 1.1464 1.0893
1.0893 0.9604 0.9604 0.6794 0.6794 0.7133 0.7133 0.5646 0.5646 0.4751
0.3705 0.3705 0.3742 0.3020 0.3020 0.3381 0.1586 0.1643 0.1663 0.3054
0.1957 0.2121 0.2121 0.2783 0.2783 0.2506 0.2506 0.2566 0.2348 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.23093893
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403381.55253212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07087486
PAW double counting = 61729.87166203 -60108.44683749
entropy T*S EENTRO = -0.00158555
eigenvalues EBANDS = -2504.76780811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79369537 eV
energy without entropy = -416.79210981 energy(sigma->0) = -416.79316685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.2606155E-01 (-0.3310906E-04)
number of electron 674.0000009 magnetization -0.0166441
augmentation part 200.2227221 magnetization 0.0349186
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.210451 electrons x Angstroem
Tr[quadrupol] -14410.731374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -8.064789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13018E-01 rms(broyden)= 0.13018E-01
rms(prec ) = 0.13573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
18.5781 6.8805 2.4948 1.7924 1.7924 1.8958 1.8958 1.1315 1.1315 1.2469
1.2469 1.0666 0.8684 0.8684 0.6711 0.6711 0.6613 0.6613 0.5634 0.5634
0.3835 0.3835 0.3829 0.3626 0.2891 0.2891 0.3281 0.1579 0.1643 0.1662
0.1959 0.2104 0.2104 0.3025 0.2858 0.2753 0.2568 0.2466 0.2466 0.2345
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58621840
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403380.45565141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04520368
PAW double counting = 61728.59653340 -60107.17490995
entropy T*S EENTRO = -0.00152409
eigenvalues EBANDS = -2505.21721904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81975692 eV
energy without entropy = -416.81823283 energy(sigma->0) = -416.81924889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.1473707E-01 (-0.3846221E-04)
number of electron 674.0000009 magnetization -0.0144950
augmentation part 200.2189146 magnetization -0.0023170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.212547 electrons x Angstroem
Tr[quadrupol] -14410.658544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -8.779243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59159E-02 rms(broyden)= 0.59155E-02
rms(prec ) = 0.72648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
18.9976 7.4270 2.6436 2.0567 2.0567 1.7112 1.7112 1.3721 1.3721 1.0703
1.0703 1.2654 0.8165 0.8165 0.7280 0.7280 0.6594 0.6594 0.5762 0.5762
0.4659 0.3978 0.3825 0.3825 0.2840 0.2840 0.3547 0.1574 0.1662 0.1643
0.3184 0.1954 0.2094 0.2094 0.2997 0.2840 0.2746 0.2568 0.2338 0.2423
0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87173891
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403381.03460062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03859371
PAW double counting = 61729.96958451 -60108.53488906
entropy T*S EENTRO = -0.00167735
eigenvalues EBANDS = -2503.94483617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83449398 eV
energy without entropy = -416.83281663 energy(sigma->0) = -416.83393487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9190
total energy-change (2. order) :-0.6343670E-02 (-0.8846896E-05)
number of electron 674.0000009 magnetization -0.0178119
augmentation part 200.2186754 magnetization -0.0091595
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.216228 electrons x Angstroem
Tr[quadrupol] -14410.634200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001368 eV
added-field ion interaction -9.576448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40793E-02 rms(broyden)= 0.40790E-02
rms(prec ) = 0.44708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
19.0152 7.8103 2.7117 2.1203 2.1203 1.8309 1.8309 1.3781 1.2835 1.2835
1.0712 1.0712 0.8382 0.8382 0.7763 0.7763 0.6803 0.6803 0.5903 0.5903
0.4509 0.4509 0.3818 0.3818 0.2867 0.2867 0.3730 0.3451 0.3173 0.1565
0.1661 0.1643 0.1951 0.2066 0.2066 0.2958 0.2852 0.2731 0.2568 0.2337
0.2455 0.2455 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.07448734
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403381.68789188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03581372
PAW double counting = 61729.02434852 -60107.59016048
entropy T*S EENTRO = -0.00164737
eigenvalues EBANDS = -2502.49737960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84083765 eV
energy without entropy = -416.83919029 energy(sigma->0) = -416.84028853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8234
total energy-change (2. order) :-0.1868033E-02 (-0.4260605E-05)
number of electron 674.0000009 magnetization 0.0018967
augmentation part 200.2190911 magnetization 0.0095034
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.218471 electrons x Angstroem
Tr[quadrupol] -14410.620705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -10.327617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30964E-02 rms(broyden)= 0.30962E-02
rms(prec ) = 0.33635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
18.9408 8.7429 2.8009 2.1882 2.1882 1.8639 1.8639 1.1220 1.1220 1.3836
1.1590 1.1590 1.0077 1.0077 0.8257 0.8257 0.7072 0.7072 0.6172 0.6172
0.4950 0.4950 0.3864 0.3864 0.2868 0.2868 0.3728 0.3728 0.1579 0.1662
0.1643 0.3303 0.1954 0.2118 0.2118 0.3101 0.2942 0.2795 0.2722 0.2556
0.2336 0.2454 0.2454 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32329020
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403382.25275299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03495834
PAW double counting = 61727.78015590 -60106.34110780
entropy T*S EENTRO = -0.00165879
eigenvalues EBANDS = -2501.18718263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84270569 eV
energy without entropy = -416.84104689 energy(sigma->0) = -416.84215276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8476
total energy-change (2. order) :-0.1879417E-02 (-0.5660547E-05)
number of electron 674.0000009 magnetization 0.0131682
augmentation part 200.2193341 magnetization 0.0145329
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.222007 electrons x Angstroem
Tr[quadrupol] -14410.615016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001442 eV
added-field ion interaction -11.157174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16622E-02 rms(broyden)= 0.16617E-02
rms(prec ) = 0.18271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
13.6305 8.8773 2.9131 2.3315 1.7219 1.7219 1.9083 1.3980 1.0645 1.0645
1.1658 0.7979 0.7979 0.8243 0.8243 0.6732 0.6732 0.5445 0.5445 0.5257
0.4638 0.3881 0.3681 0.2924 0.2924 0.3537 0.1594 0.1660 0.1643 0.3211
0.2114 0.2114 0.3049 0.2840 0.2322 0.2470 0.2470 0.2419 0.2722 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49368724
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403383.07923788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03393279
PAW double counting = 61726.40321657 -60104.95450669
entropy T*S EENTRO = -0.00168320
eigenvalues EBANDS = -2499.54158602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84458510 eV
energy without entropy = -416.84290191 energy(sigma->0) = -416.84402404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7334
total energy-change (2. order) :-0.8954508E-03 (-0.2172031E-05)
number of electron 674.0000009 magnetization 0.0126680
augmentation part 200.2192151 magnetization 0.0110395
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.223562 electrons x Angstroem
Tr[quadrupol] -14410.586759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction -11.902356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18682E-02 rms(broyden)= 0.18679E-02
rms(prec ) = 0.21424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
13.6862 9.0561 3.1065 2.3360 1.7154 1.7154 1.9068 1.6342 1.0652 1.0652
1.1746 0.7832 0.7832 0.8415 0.8415 0.6972 0.6972 0.6145 0.5252 0.5252
0.4630 0.4263 0.2916 0.2916 0.3804 0.3638 0.3511 0.1594 0.1659 0.1643
0.3184 0.2112 0.2112 0.3013 0.2319 0.2419 0.2471 0.2471 0.2806 0.2711
0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.74848580
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403383.35111991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03350108
PAW double counting = 61726.22816692 -60104.77700627
entropy T*S EENTRO = -0.00169852
eigenvalues EBANDS = -2498.52740173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84548056 eV
energy without entropy = -416.84378203 energy(sigma->0) = -416.84491438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.4531913E-03 (-0.9733763E-06)
number of electron 674.0000009 magnetization 0.0085818
augmentation part 200.2190177 magnetization 0.0067423
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.225218 electrons x Angstroem
Tr[quadrupol] -14410.740628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction -9.302624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15381E-02 rms(broyden)= 0.15377E-02
rms(prec ) = 0.17602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
14.2586 9.0563 3.3132 2.3161 2.3161 1.8642 1.8642 1.6305 1.0641 1.0641
1.1377 0.7697 0.7697 0.8986 0.8986 0.7478 0.6709 0.6709 0.5527 0.5247
0.5247 0.4657 0.3866 0.3747 0.2896 0.2896 0.3536 0.1593 0.1659 0.1643
0.3258 0.2104 0.2104 0.3106 0.2975 0.2306 0.2418 0.2475 0.2475 0.2766
0.2691 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34819566
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403383.83822595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03439631
PAW double counting = 61726.13715400 -60104.68547419
entropy T*S EENTRO = -0.00169154
eigenvalues EBANDS = -2500.64188011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84593375 eV
energy without entropy = -416.84424221 energy(sigma->0) = -416.84536990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6374
total energy-change (2. order) :-0.4348055E-03 (-0.8479885E-06)
number of electron 674.0000009 magnetization 0.0008834
augmentation part 200.2190478 magnetization -0.0005712
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.226260 electrons x Angstroem
Tr[quadrupol] -14410.755227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001498 eV
added-field ion interaction -9.345656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12720E-02 rms(broyden)= 0.12717E-02
rms(prec ) = 0.14135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
14.2969 9.2975 3.3446 2.4461 2.4461 1.8432 1.8432 1.6760 1.0579 1.0579
1.2646 1.1624 0.8981 0.7569 0.7569 0.7631 0.7631 0.6408 0.6408 0.5194
0.5194 0.4829 0.2913 0.2913 0.3858 0.3858 0.3622 0.3465 0.1595 0.1659
0.1643 0.3140 0.2103 0.2103 0.3021 0.2196 0.2822 0.2731 0.2525 0.2474
0.2403 0.2423 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30514981
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403384.20829853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03483458
PAW double counting = 61726.16456361 -60104.71279099
entropy T*S EENTRO = -0.00168806
eigenvalues EBANDS = -2500.22973105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84636855 eV
energy without entropy = -416.84468049 energy(sigma->0) = -416.84580586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6526
total energy-change (2. order) :-0.3948792E-03 (-0.7561389E-06)
number of electron 674.0000009 magnetization -0.0060231
augmentation part 200.2190257 magnetization -0.0061335
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.227446 electrons x Angstroem
Tr[quadrupol] -14410.734774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001513 eV
added-field ion interaction -10.073271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57839E-03 rms(broyden)= 0.57753E-03
rms(prec ) = 0.64718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
14.4817 9.2708 3.3791 2.4654 2.4654 1.8457 1.8457 1.6972 1.6972 1.0518
1.0518 1.1538 0.8343 0.8343 0.7236 0.7236 0.7629 0.6648 0.6648 0.5302
0.5302 0.5046 0.3994 0.3994 0.3701 0.2922 0.2922 0.1591 0.1643 0.1659
0.3550 0.3429 0.2063 0.2063 0.3133 0.3024 0.2174 0.2819 0.2736 0.2510
0.2510 0.2409 0.2409 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.57751941
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403384.56411171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03520934
PAW double counting = 61726.20333626 -60104.75235528
entropy T*S EENTRO = -0.00168492
eigenvalues EBANDS = -2499.14626863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84676343 eV
energy without entropy = -416.84507851 energy(sigma->0) = -416.84620179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4708
total energy-change (2. order) :-0.1667469E-03 (-0.3093844E-06)
number of electron 674.0000009 magnetization -0.0074639
augmentation part 200.2191086 magnetization -0.0061116
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.228323 electrons x Angstroem
Tr[quadrupol] -14410.709736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001525 eV
added-field ion interaction -10.793334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44952E-03 rms(broyden)= 0.44844E-03
rms(prec ) = 0.50287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
11.8496 4.8911 3.5177 2.4829 1.9845 1.7610 1.7610 1.3671 1.3671 0.9061
0.9061 1.0881 0.8698 0.7331 0.6687 0.6687 0.6280 0.6280 0.5387 0.5387
0.4121 0.3960 0.2876 0.2876 0.1641 0.1660 0.1660 0.3764 0.3562 0.2051
0.3276 0.3134 0.3019 0.2194 0.2807 0.2717 0.2631 0.2480 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85744417
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403384.77897356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03507997
PAW double counting = 61726.22042882 -60104.77078354
entropy T*S EENTRO = -0.00168613
eigenvalues EBANDS = -2498.21003201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84693018 eV
energy without entropy = -416.84524405 energy(sigma->0) = -416.84636814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4444
total energy-change (2. order) :-0.1345889E-03 (-0.1900428E-06)
number of electron 674.0000009 magnetization -0.0040483
augmentation part 200.2192183 magnetization -0.0025301
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.229124 electrons x Angstroem
Tr[quadrupol] -14410.685950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -11.514858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45708E-03 rms(broyden)= 0.45604E-03
rms(prec ) = 0.50555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
11.9172 4.9172 3.6910 2.6551 2.0691 1.8105 1.8105 1.3662 1.3662 0.9260
0.9260 1.1880 0.9248 0.8349 0.7458 0.6864 0.6864 0.5894 0.5894 0.5218
0.4306 0.4306 0.1662 0.1662 0.1641 0.2907 0.2907 0.3773 0.3773 0.2055
0.3455 0.2194 0.2406 0.2406 0.2480 0.2632 0.2716 0.2805 0.3129 0.3029
0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13591020
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.03306603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03508579
PAW double counting = 61726.21912202 -60104.77022707
entropy T*S EENTRO = -0.00168491
eigenvalues EBANDS = -2497.23379685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84706477 eV
energy without entropy = -416.84537986 energy(sigma->0) = -416.84650313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.1192823E-03 (-0.1722674E-06)
number of electron 674.0000009 magnetization -0.0005239
augmentation part 200.2192071 magnetization 0.0001841
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.229713 electrons x Angstroem
Tr[quadrupol] -14410.658933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -12.229818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38092E-03 rms(broyden)= 0.37967E-03
rms(prec ) = 0.42995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
11.9435 4.8490 4.0679 2.8275 2.1100 1.7989 1.7989 1.3732 1.3732 1.3572
0.9314 0.9314 1.0340 0.8522 0.7226 0.7226 0.7221 0.5622 0.5622 0.4937
0.4722 0.4722 0.1639 0.1654 0.1654 0.2901 0.2901 0.3817 0.3817 0.1941
0.3566 0.3265 0.2193 0.3122 0.3023 0.2806 0.2382 0.2419 0.2490 0.2513
0.2633 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42094170
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.26046772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03537988
PAW double counting = 61726.32571792 -60104.87767057
entropy T*S EENTRO = -0.00168525
eigenvalues EBANDS = -2496.29099208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84718405 eV
energy without entropy = -416.84549880 energy(sigma->0) = -416.84662230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3414
total energy-change (2. order) :-0.4658024E-04 (-0.7571339E-07)
number of electron 674.0000009 magnetization 0.0005077
augmentation part 200.2191785 magnetization 0.0005396
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.230091 electrons x Angstroem
Tr[quadrupol] -14410.630100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001549 eV
added-field ion interaction -12.936453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21401E-03 rms(broyden)= 0.21180E-03
rms(prec ) = 0.25883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
11.9748 4.4535 4.4535 2.8974 2.2696 1.7389 1.7389 1.3372 1.3372 1.3722
0.9833 0.9833 1.2226 0.8484 0.7508 0.7085 0.7085 0.6384 0.6384 0.5235
0.5235 0.4960 0.3869 0.3869 0.2880 0.2880 0.1637 0.1655 0.1655 0.3657
0.1909 0.2010 0.3502 0.3160 0.3060 0.3012 0.2288 0.2395 0.2395 0.2486
0.2804 0.2713 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.71430132
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.42828039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03568541
PAW double counting = 61726.37012205 -60104.92208818
entropy T*S EENTRO = -0.00168740
eigenvalues EBANDS = -2495.41687553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84723063 eV
energy without entropy = -416.84554323 energy(sigma->0) = -416.84666816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.3131504E-04 (-0.7536287E-07)
number of electron 674.0000009 magnetization 0.0015028
augmentation part 200.2191523 magnetization 0.0013864
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.230291 electrons x Angstroem
Tr[quadrupol] -14410.597606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -13.634780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17631E-03 rms(broyden)= 0.17362E-03
rms(prec ) = 0.20347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
12.0268 4.7546 4.7546 2.9278 2.4694 1.7305 1.7305 1.6381 1.2790 1.2790
1.3472 0.8988 0.8988 0.7919 0.7919 0.8690 0.8016 0.8016 0.5688 0.5688
0.5178 0.5178 0.1637 0.1656 0.1656 0.1761 0.2853 0.2853 0.3994 0.3952
0.3759 0.2019 0.3570 0.3374 0.2209 0.3125 0.3045 0.2395 0.2395 0.2486
0.2627 0.2706 0.2813 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01597234
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.50952472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03584415
PAW double counting = 61726.36847257 -60104.92016612
entropy T*S EENTRO = -0.00168534
eigenvalues EBANDS = -2494.63776692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84726194 eV
energy without entropy = -416.84557661 energy(sigma->0) = -416.84670017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.1550130E-04 (-0.4218370E-07)
number of electron 674.0000009 magnetization -0.0000980
augmentation part 200.2191408 magnetization -0.0003749
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.230365 electrons x Angstroem
Tr[quadrupol] -14410.600285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction -13.639152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17822E-03 rms(broyden)= 0.17557E-03
rms(prec ) = 0.20294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
10.9723 6.3067 3.7671 2.7193 2.0305 1.6947 1.6947 1.4105 1.4105 1.1544
0.9114 0.9114 0.7910 0.7910 0.7254 0.6797 0.5688 0.5189 0.4482 0.4482
0.3403 0.3403 0.3890 0.3890 0.1644 0.1651 0.1763 0.1763 0.3576 0.3384
0.2155 0.3180 0.3095 0.2343 0.2388 0.2446 0.2528 0.2689 0.2827 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01159940
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.59748059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03602944
PAW double counting = 61726.33797073 -60104.88955165
entropy T*S EENTRO = -0.00168629
eigenvalues EBANDS = -2494.54575058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84727745 eV
energy without entropy = -416.84559116 energy(sigma->0) = -416.84671535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3724
total energy-change (2. order) :-0.6536990E-05 (-0.6502204E-07)
number of electron 674.0000009 magnetization -0.0000980
augmentation part 200.2191408 magnetization -0.0003749
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.229148 electrons x Angstroem
Tr[quadrupol] -14411.052426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -4.679118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97164908
Ewald energy TEWEN = 353444.85095877
-Hartree energ DENC = -403385.61640760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03599497
PAW double counting = 61726.27273624 -60104.82430477
entropy T*S EENTRO = -0.00168322
eigenvalues EBANDS = -2503.48686076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84728398 eV
energy without entropy = -416.84560076 energy(sigma->0) = -416.84672291
--------------------------------------------------------------------------------------------------------
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 -73.8021 2 -73.7934 3 -73.7943 4 -73.8024 5 -73.8027
6 -73.8035 7 -73.7994 8 -73.8087 9 -73.8111 10 -73.7918
11 -73.8031 12 -73.7910 13 -73.8066 14 -73.7996 15 -73.8059
16 -73.7965 17 -74.3149 18 -74.3278 19 -74.3135 20 -74.3158
21 -74.3122 22 -74.3266 23 -74.3157 24 -74.3340 25 -74.3187
26 -74.3147 27 -74.3191 28 -74.3147 29 -74.3243 30 -74.3211
31 -74.3220 32 -74.3276 33 -74.3493 34 -74.3170 35 -74.3400
36 -74.3223 37 -74.3124 38 -74.3052 39 -74.3152 40 -74.3163
41 -74.3223 42 -74.3177 43 -74.3220 44 -74.3178 45 -74.3066
46 -74.3165 47 -74.3403 48 -74.3063 49 -73.8325 50 -73.7823
51 -73.8309 52 -73.7964 53 -73.8589 54 -73.7746 55 -73.8124
56 -73.8022 57 -73.7995 58 -73.8003 59 -73.7997 60 -73.7997
61 -73.8144 62 -73.8401 63 -73.7895 64 -73.8080 65 -40.4670
66 -40.8738 67 -39.6991 68 -40.1051 69 -77.0512 70 -76.3582
71 -76.3089 72 -76.5919 73 -94.9734
E-fermi : -0.1502 XC(G=0): -5.1544 alpha+bet : -5.3907
Fermi energy: -0.1502231152
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5830 1.00000
2 -21.7020 1.00000
3 -20.8770 1.00000
4 -20.7099 1.00000
5 -10.7913 1.00000
6 -10.3445 1.00000
7 -9.7505 1.00000
8 -8.6360 1.00000
9 -8.3894 1.00000
10 -7.9196 1.00000
11 -7.9161 1.00000
12 -7.9143 1.00000
13 -7.9115 1.00000
14 -7.9078 1.00000
15 -7.9036 1.00000
16 -7.2854 1.00000
17 -7.2290 1.00000
18 -7.0068 1.00000
19 -6.9839 1.00000
20 -6.9803 1.00000
21 -6.9621 1.00000
22 -6.8443 1.00000
23 -6.8400 1.00000
24 -6.8389 1.00000
25 -6.8369 1.00000
26 -6.8299 1.00000
27 -6.8200 1.00000
28 -6.8169 1.00000
29 -6.8147 1.00000
30 -6.8086 1.00000
31 -6.6996 1.00000
32 -6.6341 1.00000
33 -6.3826 1.00000
34 -6.3785 1.00000
35 -6.3770 1.00000
36 -6.1020 1.00000
37 -6.0969 1.00000
38 -6.0816 1.00000
39 -6.0788 1.00000
40 -6.0748 1.00000
41 -6.0712 1.00000
42 -6.0698 1.00000
43 -6.0686 1.00000
44 -6.0678 1.00000
45 -6.0660 1.00000
46 -6.0620 1.00000
47 -6.0614 1.00000
48 -6.0583 1.00000
49 -6.0551 1.00000
50 -6.0542 1.00000
51 -5.9838 1.00000
52 -5.9746 1.00000
53 -5.9679 1.00000
54 -5.9222 1.00000
55 -5.9115 1.00000
56 -5.9095 1.00000
57 -5.9076 1.00000
58 -5.9056 1.00000
59 -5.9022 1.00000
60 -5.7799 1.00000
61 -5.7540 1.00000
62 -5.7158 1.00000
63 -5.7128 1.00000
64 -5.7105 1.00000
65 -5.7035 1.00000
66 -5.6767 1.00000
67 -5.5956 1.00000
68 -5.5880 1.00000
69 -5.5851 1.00000
70 -5.5843 1.00000
71 -5.5806 1.00000
72 -5.5779 1.00000
73 -5.3019 1.00000
74 -5.2423 1.00000
75 -5.2401 1.00000
76 -5.2377 1.00000
77 -5.2355 1.00000
78 -5.2325 1.00000
79 -5.2015 1.00000
80 -5.1483 1.00000
81 -5.1402 1.00000
82 -5.1092 1.00000
83 -5.0912 1.00000
84 -5.0851 1.00000
85 -5.0749 1.00000
86 -5.0721 1.00000
87 -5.0703 1.00000
88 -5.0558 1.00000
89 -5.0397 1.00000
90 -5.0351 1.00000
91 -5.0325 1.00000
92 -5.0315 1.00000
93 -5.0296 1.00000
94 -5.0108 1.00000
95 -4.6635 1.00000
96 -4.6403 1.00000
97 -4.6289 1.00000
98 -4.6238 1.00000
99 -4.6202 1.00000
100 -4.6150 1.00000
101 -4.5866 1.00000
102 -4.5747 1.00000
103 -4.5713 1.00000
104 -4.5682 1.00000
105 -4.5653 1.00000
106 -4.5638 1.00000
107 -4.5631 1.00000
108 -4.5607 1.00000
109 -4.5587 1.00000
110 -4.5580 1.00000
111 -4.5509 1.00000
112 -4.5350 1.00000
113 -4.4477 1.00000
114 -4.4351 1.00000
115 -4.4315 1.00000
116 -4.4303 1.00000
117 -4.4276 1.00000
118 -4.4251 1.00000
119 -4.3040 1.00000
120 -4.1693 1.00000
121 -4.1474 1.00000
122 -4.1440 1.00000
123 -4.1394 1.00000
124 -4.1300 1.00000
125 -4.1266 1.00000
126 -4.1245 1.00000
127 -4.1208 1.00000
128 -4.0645 1.00000
129 -4.0532 1.00000
130 -4.0512 1.00000
131 -4.0394 1.00000
132 -4.0078 1.00000
133 -3.9943 1.00000
134 -3.9894 1.00000
135 -3.9826 1.00000
136 -3.9729 1.00000
137 -3.9709 1.00000
138 -3.9679 1.00000
139 -3.8461 1.00000
140 -3.8361 1.00000
141 -3.8352 1.00000
142 -3.8326 1.00000
143 -3.8283 1.00000
144 -3.8212 1.00000
145 -3.8174 1.00000
146 -3.8168 1.00000
147 -3.8034 1.00000
148 -3.7206 1.00000
149 -3.7057 1.00000
150 -3.7046 1.00000
151 -3.6080 1.00000
152 -3.6049 1.00000
153 -3.6011 1.00000
154 -3.5975 1.00000
155 -3.5942 1.00000
156 -3.5874 1.00000
157 -3.5155 1.00000
158 -3.5154 1.00000
159 -3.5048 1.00000
160 -3.4460 1.00000
161 -3.3514 1.00000
162 -3.3486 1.00000
163 -3.3471 1.00000
164 -3.3429 1.00000
165 -3.3412 1.00000
166 -3.3379 1.00000
167 -3.2507 1.00000
168 -3.2455 1.00000
169 -3.2432 1.00000
170 -3.2399 1.00000
171 -3.2336 1.00000
172 -3.2270 1.00000
173 -3.2194 1.00000
174 -3.1927 1.00000
175 -3.1855 1.00000
176 -3.1742 1.00000
177 -3.1645 1.00000
178 -3.1579 1.00000
179 -3.1549 1.00000
180 -3.1522 1.00000
181 -3.1496 1.00000
182 -3.1486 1.00000
183 -3.1455 1.00000
184 -3.1421 1.00000
185 -3.1409 1.00000
186 -3.1385 1.00000
187 -3.1355 1.00000
188 -3.1332 1.00000
189 -3.1309 1.00000
190 -3.1289 1.00000
191 -3.1220 1.00000
192 -3.1203 1.00000
193 -3.1153 1.00000
194 -3.0896 1.00000
195 -3.0319 1.00000
196 -3.0201 1.00000
197 -3.0096 1.00000
198 -3.0065 1.00000
199 -3.0020 1.00000
200 -3.0016 1.00000
201 -2.9780 1.00000
202 -2.9624 1.00000
203 -2.9550 1.00000
204 -2.9408 1.00000
205 -2.9367 1.00000
206 -2.9324 1.00000
207 -2.9157 1.00000
208 -2.8839 1.00000
209 -2.8619 1.00000
210 -2.8500 1.00000
211 -2.8471 1.00000
212 -2.8428 1.00000
213 -2.8296 1.00000
214 -2.8191 1.00000
215 -2.8168 1.00000
216 -2.8085 1.00000
217 -2.6642 1.00000
218 -2.5686 1.00000
219 -2.4523 1.00000
220 -2.4476 1.00000
221 -2.4408 1.00000
222 -2.4387 1.00000
223 -2.4349 1.00000
224 -2.4335 1.00000
225 -2.3833 1.00000
226 -2.3786 1.00000
227 -2.3759 1.00000
228 -2.3739 1.00000
229 -2.3717 1.00000
230 -2.3676 1.00000
231 -2.3248 1.00000
232 -2.3186 1.00000
233 -2.3125 1.00000
234 -2.2617 1.00000
235 -2.2516 1.00000
236 -2.2241 1.00000
237 -2.1777 1.00000
238 -2.1730 1.00000
239 -2.1711 1.00000
240 -2.1661 1.00000
241 -2.1641 1.00000
242 -2.1595 1.00000
243 -2.0910 1.00000
244 -2.0822 1.00000
245 -2.0784 1.00000
246 -2.0711 1.00000
247 -2.0396 1.00000
248 -1.9771 1.00000
249 -1.8046 1.00000
250 -1.7942 1.00000
251 -1.7823 1.00000
252 -1.7792 1.00000
253 -1.7791 1.00000
254 -1.7725 1.00000
255 -1.7389 1.00000
256 -1.7220 1.00000
257 -1.7061 1.00000
258 -1.7013 1.00000
259 -1.6962 1.00000
260 -1.6932 1.00000
261 -1.6920 1.00000
262 -1.6880 1.00000
263 -1.6666 1.00000
264 -1.6639 1.00000
265 -1.6616 1.00000
266 -1.6577 1.00000
267 -1.6535 1.00000
268 -1.6493 1.00000
269 -1.4988 1.00000
270 -1.4910 1.00000
271 -1.4856 1.00000
272 -1.4778 1.00000
273 -1.4767 1.00000
274 -1.4744 1.00000
275 -1.4451 1.00000
276 -1.4211 1.00000
277 -1.4180 1.00000
278 -1.4137 1.00000
279 -1.4014 1.00000
280 -1.3784 1.00000
281 -1.3732 1.00000
282 -1.3640 1.00000
283 -1.3637 1.00000
284 -1.3570 1.00000
285 -1.3425 1.00000
286 -1.3310 1.00000
287 -1.3015 1.00000
288 -1.2385 1.00000
289 -1.2164 1.00000
290 -1.2101 1.00000
291 -1.2078 1.00000
292 -1.2001 1.00000
293 -1.1948 1.00000
294 -1.1898 1.00000
295 -1.0960 1.00000
296 -1.0940 1.00000
297 -1.0903 1.00000
298 -0.9189 1.00000
299 -0.9086 1.00000
300 -0.8823 1.00000
301 -0.6917 1.00000
302 -0.6886 1.00000
303 -0.6847 1.00000
304 -0.6832 1.00000
305 -0.6799 1.00000
306 -0.6785 1.00000
307 -0.6205 1.00000
308 -0.6162 1.00000
309 -0.5425 1.00000
310 -0.4957 1.00000
311 -0.4851 1.00000
312 -0.4831 1.00000
313 -0.4791 1.00000
314 -0.4591 1.00000
315 -0.4370 1.00000
316 -0.3715 1.00000
317 -0.3512 1.00000
318 -0.3413 1.00000
319 -0.2821 1.00061
320 -0.2810 1.00068
321 -0.2792 1.00080
322 -0.1756 0.87407
323 -0.1642 0.72687
324 -0.1200 0.07783
325 -0.1189 0.06847
326 -0.1149 0.03778
327 -0.1135 0.02887
328 -0.1099 0.00841
329 -0.1060 -0.00864
330 -0.1046 -0.01356
331 -0.1026 -0.01949
332 -0.1020 -0.02107
333 -0.0938 -0.03386
334 -0.0928 -0.03444
335 -0.0863 -0.03505
336 -0.0510 -0.00841
337 -0.0503 -0.00806
338 -0.0474 -0.00663
339 0.0940 -0.00000
340 0.1105 -0.00000
341 0.1167 -0.00000
342 0.1259 -0.00000
343 0.1287 -0.00000
344 0.1303 -0.00000
345 0.1313 -0.00000
346 0.1474 -0.00000
347 0.1477 -0.00000
348 0.1521 -0.00000
349 0.1548 -0.00000
350 0.1563 -0.00000
351 0.1599 -0.00000
352 0.1702 -0.00000
353 0.2315 -0.00000
354 0.4342 -0.00000
355 0.4363 -0.00000
356 0.4375 -0.00000
357 0.4624 -0.00000
358 0.4628 -0.00000
359 0.4646 -0.00000
360 0.5261 -0.00000
361 0.7941 -0.00000
362 0.7968 -0.00000
363 0.8221 -0.00000
364 0.9620 -0.00000
365 1.9158 0.00000
366 1.9176 0.00000
367 1.9178 0.00000
368 1.9190 0.00000
369 1.9203 0.00000
370 1.9215 0.00000
371 2.1801 0.00000
372 2.2094 0.00000
373 2.2273 0.00000
374 2.2310 0.00000
375 2.2420 0.00000
376 2.2488 0.00000
377 2.2710 0.00000
378 2.2889 0.00000
379 2.3673 0.00000
380 2.4444 0.00000
381 2.4559 0.00000
382 2.4566 0.00000
383 2.4572 0.00000
384 2.4785 0.00000
385 2.5074 0.00000
386 2.5838 0.00000
387 2.5915 0.00000
388 2.5982 0.00000
389 2.9273 0.00000
390 2.9342 0.00000
391 2.9434 0.00000
392 3.5326 0.00000
393 3.5593 0.00000
394 3.5689 0.00000
395 3.5814 0.00000
396 3.6031 0.00000
397 3.6365 0.00000
398 4.4001 0.00000
399 4.4853 0.00000
400 4.5142 0.00000
401 4.5392 0.00000
402 4.5827 0.00000
403 4.6347 0.00000
404 4.7466 0.00000
405 5.1154 0.00000
406 5.2246 0.00000
407 5.2909 0.00000
408 5.3693 0.00000
409 5.4117 0.00000
410 5.4357 0.00000
411 5.4483 0.00000
412 5.4588 0.00000
413 5.4852 0.00000
414 5.5148 0.00000
415 5.8058 0.00000
416 5.8790 0.00000
417 5.8863 0.00000
418 5.9168 0.00000
419 5.9644 0.00000
420 5.9947 0.00000
421 6.0149 0.00000
422 6.1117 0.00000
423 6.2728 0.00000
424 6.3410 0.00000
425 6.3937 0.00000
426 6.4277 0.00000
427 6.4637 0.00000
428 6.4801 0.00000
429 6.5768 0.00000
430 6.6083 0.00000
431 6.6516 0.00000
432 6.7726 0.00000
433 6.7922 0.00000
434 6.8158 0.00000
435 6.8466 0.00000
436 6.9375 0.00000
437 6.9513 0.00000
438 7.1156 0.00000
439 7.1436 0.00000
440 7.2246 0.00000
441 7.2311 0.00000
442 7.2479 0.00000
443 7.2849 0.00000
444 7.3367 0.00000
445 7.3451 0.00000
446 7.3968 0.00000
447 7.4612 0.00000
448 7.4998 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5829 1.00000
2 -21.7018 1.00000
3 -20.8770 1.00000
4 -20.7098 1.00000
5 -10.7912 1.00000
6 -10.3438 1.00000
7 -9.5076 1.00000
8 -8.8293 1.00000
9 -8.6356 1.00000
10 -8.2190 1.00000
11 -8.2170 1.00000
12 -8.1496 1.00000
13 -7.5128 1.00000
14 -7.3301 1.00000
15 -7.3272 1.00000
16 -7.1999 1.00000
17 -7.0607 1.00000
18 -7.0100 1.00000
19 -6.9981 1.00000
20 -6.9928 1.00000
21 -6.9828 1.00000
22 -6.9305 1.00000
23 -6.8119 1.00000
24 -6.8104 1.00000
25 -6.7566 1.00000
26 -6.7011 1.00000
27 -6.6562 1.00000
28 -6.6545 1.00000
29 -6.6363 1.00000
30 -6.6167 1.00000
31 -6.5889 1.00000
32 -6.5868 1.00000
33 -6.4891 1.00000
34 -6.4817 1.00000
35 -6.4528 1.00000
36 -6.3737 1.00000
37 -6.3714 1.00000
38 -6.3629 1.00000
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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) -37.72085
E6 (eV) : -19.9452
E8 (eV) : -17.7757
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388984.54242388405.51380************ -396.14324 -171.20821 48.82284
Hartree399252.71343398779.71874************ -269.19983 -163.97080 56.35463
E(xc) -2991.33755 -2991.55689 -3010.48821 -0.48717 -0.09090 -0.02642
Local ************************806413.33151 644.62674 327.06607 -107.87360
n-local 307.12424 305.08775 241.48616 0.50741 1.98853 0.47883
augment 3336.41697 3336.52043 3451.21039 0.58520 -0.23355 -0.40861
Kinetic 9863.57534 9854.36518 10174.85232 20.28658 4.15113 0.82927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69425 -39.63294 -26.71443 0.02254 0.02293 -0.01944
-------------------------------------------------------------------------------------
Total -63.52066 -66.15323 4.73418 0.19823 -2.27479 -1.84249
in kB -32.90732 -34.27114 2.45258 0.10269 -1.17847 -0.95451
external pressure = -21.58 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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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.106E+01 0.108E+01 0.288E+04 -.106E+01 -.106E+01 -.288E+04 0.590E-02 -.165E-01 -.102E+01 -.158E-02 -.176E-02 0.234E-01
0.177E+00 -.224E+01 0.106E+04 -.184E+00 0.225E+01 -.106E+04 0.832E-02 -.128E-01 -.373E+00 0.256E-02 0.567E-03 0.780E-01
-.243E+01 0.482E+00 0.107E+04 0.243E+01 -.452E+00 -.107E+04 -.224E-02 -.280E-01 -.420E+00 0.362E-02 -.247E-02 0.764E-01
-.298E+01 -.304E+01 0.107E+04 0.298E+01 0.306E+01 -.107E+04 -.464E-02 -.236E-01 -.385E+00 0.151E-02 0.243E-02 0.767E-01
0.398E+01 0.842E+00 0.107E+04 -.397E+01 -.804E+00 -.107E+04 -.824E-02 -.369E-01 -.337E+00 0.447E-03 -.219E-02 0.778E-01
-.306E+00 0.125E+01 0.106E+04 0.308E+00 -.126E+01 -.106E+04 0.160E-02 0.104E-01 -.393E+00 0.470E-03 0.265E-02 0.776E-01
0.350E+01 0.450E+01 0.106E+04 -.343E+01 -.449E+01 -.106E+04 -.623E-01 -.100E-01 -.417E+00 -.162E-02 0.424E-04 0.776E-01
0.453E+00 -.240E+01 0.106E+04 -.432E+00 0.241E+01 -.106E+04 -.241E-01 -.116E-01 -.360E+00 -.699E-03 0.447E-02 0.768E-01
0.979E+00 0.277E+01 0.106E+04 -.923E+00 -.275E+01 -.106E+04 -.623E-01 -.170E-01 -.454E+00 0.187E-02 -.784E-03 0.769E-01
-.385E+01 0.510E+00 0.108E+04 0.383E+01 -.466E+00 -.108E+04 0.203E-01 -.447E-01 -.393E+00 -.434E-03 -.268E-02 0.759E-01
-.278E+00 -.609E+01 0.107E+04 0.281E+00 0.608E+01 -.107E+04 -.172E-02 0.642E-02 -.364E+00 -.254E-02 0.267E-02 0.768E-01
0.221E+01 0.842E+00 0.108E+04 -.221E+01 -.837E+00 -.108E+04 0.208E-02 -.523E-02 -.329E+00 -.363E-02 -.228E-02 0.774E-01
0.296E+01 -.540E+01 0.107E+04 -.297E+01 0.538E+01 -.107E+04 0.856E-02 0.122E-01 -.358E+00 -.153E-02 0.909E-03 0.779E-01
-.330E+01 0.433E+01 0.106E+04 0.328E+01 -.433E+01 -.106E+04 0.200E-01 0.103E-02 -.406E+00 0.127E-02 -.310E-02 0.759E-01
-.235E+00 0.738E+00 0.106E+04 0.215E+00 -.757E+00 -.106E+04 0.203E-01 0.186E-01 -.424E+00 0.687E-03 0.312E-03 0.773E-01
-.697E+00 0.614E+01 0.107E+04 0.665E+00 -.614E+01 -.107E+04 0.353E-01 0.851E-02 -.413E+00 -.153E-02 -.240E-02 0.770E-01
0.195E+00 -.311E+01 0.105E+04 -.195E+00 0.302E+01 -.105E+04 -.167E-02 0.941E-01 -.507E+00 -.461E-03 0.189E-02 0.772E-01
0.108E+02 0.184E+02 -.745E+03 -.108E+02 -.184E+02 0.745E+03 -.354E-01 0.183E-02 0.282E+00 -.330E-02 -.128E-02 0.771E-01
0.163E+02 -.575E+01 -.736E+03 -.163E+02 0.575E+01 0.735E+03 0.109E-01 0.108E-03 0.365E+00 -.200E-02 -.110E-02 0.786E-01
0.105E+02 0.974E+01 -.770E+03 -.105E+02 -.974E+01 0.770E+03 0.224E-01 -.584E-02 0.362E+00 0.115E-02 -.243E-03 0.766E-01
0.175E+01 -.388E+01 -.767E+03 -.178E+01 0.385E+01 0.766E+03 0.281E-01 0.261E-01 0.412E+00 0.367E-02 -.658E-03 0.776E-01
0.243E+01 0.150E+02 -.781E+03 -.242E+01 -.150E+02 0.780E+03 -.214E-01 0.158E-01 0.371E+00 -.348E-03 -.366E-03 0.762E-01
-.484E+01 -.583E+01 -.783E+03 0.484E+01 0.583E+01 0.782E+03 0.195E-02 0.191E-02 0.405E+00 0.260E-02 0.199E-02 0.774E-01
0.294E+01 0.595E+01 -.784E+03 -.295E+01 -.598E+01 0.783E+03 0.611E-02 0.357E-01 0.383E+00 -.373E-03 0.297E-02 0.763E-01
0.684E+01 -.624E+01 -.776E+03 -.683E+01 0.630E+01 0.776E+03 -.126E-01 -.583E-01 0.399E+00 0.667E-03 -.136E-03 0.772E-01
-.175E+02 -.809E+01 -.744E+03 0.175E+02 0.807E+01 0.743E+03 0.396E-02 0.266E-01 0.340E+00 0.231E-02 -.192E-03 0.776E-01
-.935E+01 0.162E+02 -.742E+03 0.943E+01 -.162E+02 0.741E+03 -.797E-01 -.234E-02 0.368E+00 -.126E-02 -.334E-02 0.767E-01
-.103E+01 -.959E+01 -.717E+03 0.103E+01 0.960E+01 0.717E+03 -.119E-01 -.943E-03 0.240E+00 -.395E-02 -.603E-03 0.785E-01
-.112E+02 0.686E+01 -.771E+03 0.112E+02 -.695E+01 0.771E+03 0.861E-03 0.771E-01 0.410E+00 0.343E-02 -.224E-02 0.761E-01
-.637E+01 -.172E+02 -.754E+03 0.637E+01 0.173E+02 0.753E+03 0.441E-02 -.980E-01 0.475E+00 -.809E-03 0.380E-02 0.776E-01
-.132E+01 -.203E+01 -.789E+03 0.130E+01 0.203E+01 0.788E+03 0.167E-01 0.834E-02 0.372E+00 0.352E-03 0.170E-02 0.758E-01
0.466E+01 -.202E+02 -.773E+03 -.466E+01 0.202E+02 0.773E+03 0.520E-02 0.787E-01 0.243E+00 -.246E-02 0.135E-02 0.774E-01
-.398E+01 0.693E+01 -.785E+03 0.399E+01 -.693E+01 0.785E+03 -.118E-01 -.193E-03 0.377E+00 0.370E-03 -.166E-02 0.758E-01
0.159E+02 0.615E+02 -.241E+04 -.162E+02 -.622E+02 0.241E+04 0.221E+00 0.718E+00 0.197E+01 -.362E-02 -.139E-02 0.243E-01
0.273E+02 0.614E+02 -.261E+04 -.273E+02 -.616E+02 0.261E+04 -.166E-01 0.169E+00 0.972E+00 -.131E-02 0.548E-03 0.223E-01
0.712E+02 0.548E+02 -.251E+04 -.717E+02 -.557E+02 0.251E+04 0.456E+00 0.813E+00 0.219E+01 -.130E-02 0.358E-04 0.232E-01
-.136E+02 0.679E+02 -.259E+04 0.136E+02 -.680E+02 0.259E+04 -.271E-01 0.548E-01 0.911E+00 -.435E-03 -.213E-02 0.228E-01
0.239E+02 -.842E+02 -.246E+04 -.236E+02 0.851E+02 0.246E+04 -.351E+00 -.811E+00 0.216E+01 -.343E-02 -.114E-03 0.241E-01
0.107E+02 -.242E+02 -.263E+04 -.108E+02 0.242E+02 0.263E+04 0.590E-01 -.633E-01 0.869E+00 -.420E-03 -.958E-03 0.225E-01
0.517E+02 -.275E+02 -.257E+04 -.521E+02 0.277E+02 0.257E+04 0.366E+00 -.233E+00 0.117E+01 0.118E-02 -.690E-03 0.237E-01
0.836E+01 0.864E+01 -.264E+04 -.838E+01 -.860E+01 0.264E+04 0.134E-01 -.405E-01 0.966E+00 0.106E-02 -.129E-03 0.228E-01
0.131E+02 0.179E+02 -.264E+04 -.132E+02 -.180E+02 0.264E+04 0.425E-01 0.111E+00 0.962E+00 0.459E-03 0.168E-02 0.221E-01
-.150E+01 0.123E+02 -.262E+04 0.141E+01 -.123E+02 0.262E+04 0.104E+00 0.805E-02 0.969E+00 0.332E-02 -.355E-03 0.228E-01
-.275E+02 0.193E+02 -.263E+04 0.275E+02 -.193E+02 0.263E+04 0.285E-01 0.432E-01 0.933E+00 0.130E-02 -.109E-02 0.226E-01
-.825E+02 0.251E+02 -.252E+04 0.828E+02 -.253E+02 0.252E+04 -.268E+00 0.184E+00 0.747E+00 0.164E-02 -.175E-02 0.246E-01
-.130E+02 -.232E+02 -.263E+04 0.130E+02 0.232E+02 0.263E+04 -.283E-01 -.215E-01 0.922E+00 0.773E-03 0.247E-02 0.237E-01
-.444E+02 -.870E+02 -.246E+04 0.449E+02 0.875E+02 0.246E+04 -.352E+00 -.263E+00 0.809E-01 -.106E-02 0.140E-02 0.266E-01
-.575E+01 -.523E+02 -.262E+04 0.580E+01 0.524E+02 0.262E+04 -.522E-01 -.977E-01 0.892E+00 -.141E-02 0.170E-02 0.232E-01
-.370E+02 -.292E+02 -.261E+04 0.370E+02 0.292E+02 0.261E+04 -.201E-01 -.206E-01 0.898E+00 0.338E-02 0.764E-03 0.240E-01
-.518E+02 0.668E+02 -.284E+03 0.558E+02 -.736E+02 0.284E+03 -.370E+01 0.682E+01 -.170E+01 -.525E-04 -.183E-04 -.198E-02
-.533E+02 -.642E+02 -.263E+03 0.592E+02 0.712E+02 0.256E+03 -.437E+01 -.563E+01 0.538E+01 -.755E-04 0.623E-04 -.161E-02
-.349E+02 0.285E+02 -.319E+03 0.416E+02 -.318E+02 0.321E+03 -.681E+01 0.333E+01 -.282E+01 -.391E-03 0.117E-03 -.224E-02
0.196E+02 -.912E+02 -.333E+03 -.200E+02 0.990E+02 0.335E+03 0.274E+00 -.773E+01 -.277E+01 -.108E-03 -.216E-03 -.226E-02
-.231E+02 -.842E+02 -.173E+04 -.139E+02 0.904E+02 0.175E+04 0.353E+02 -.749E+01 -.124E+02 -.698E-03 -.676E-04 -.119E-01
0.162E+03 -.541E+01 -.182E+04 -.193E+03 -.167E+02 0.180E+04 0.319E+02 0.223E+02 0.230E+02 -.823E-03 0.153E-03 -.136E-01
-.192E+03 0.272E+03 -.158E+04 0.212E+03 -.312E+03 0.157E+04 -.203E+02 0.400E+02 0.140E+02 -.815E-04 0.227E-04 -.124E-01
0.272E+03 0.252E+01 -.162E+04 -.324E+03 -.403E+01 0.162E+04 0.506E+02 0.185E+01 0.489E+00 -.206E-03 0.108E-03 -.128E-01
-.178E+03 -.175E+03 -.169E+04 0.180E+03 0.180E+03 0.169E+04 -.138E+01 -.613E+01 -.480E+01 -.191E-03 -.175E-04 -.125E-01
-----------------------------------------------------------------------------------------------
-.815E+02 -.478E+02 -.221E+02 0.171E-12 0.227E-12 0.189E-10 0.815E+02 0.478E+02 0.190E+02 -.243E-02 0.188E-03 0.313E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00207 6.36585 0.01918 0.001223 -0.001703 -0.009063
9.61875 8.76638 0.01641 0.000106 -0.001416 -0.003797
8.23226 6.36664 0.01755 0.001064 -0.000029 -0.008137
6.84440 8.76690 0.02539 0.000279 -0.002696 -0.007498
12.38743 3.96445 0.02024 0.002995 -0.000937 -0.008296
11.00377 1.56222 0.03053 0.001041 -0.001030 0.000145
9.61778 3.96420 0.02106 0.001520 -0.001642 -0.009835
2.68860 1.56553 0.02149 0.001209 -0.000837 -0.002017
15.16026 8.76620 0.03077 0.002866 -0.001035 -0.006130
13.77218 6.36740 0.01624 0.002493 -0.001764 -0.004088
12.38741 8.76578 0.02312 0.003271 -0.002005 -0.001179
5.45902 6.36630 0.01532 0.002691 0.001416 -0.007106
8.23099 1.56248 0.02620 0.001896 -0.001275 -0.004377
6.84655 3.96360 0.01930 0.001310 -0.001041 -0.014401
5.46004 1.56305 0.02514 0.000668 -0.001528 -0.006738
4.07338 3.96410 0.01502 -0.000101 0.000573 -0.009807
12.38797 7.16096 2.31700 0.003150 -0.000373 -0.006530
11.00385 4.75757 2.31522 0.002930 0.000175 -0.015226
9.61865 7.16389 2.31290 0.005468 -0.004829 -0.017261
13.77428 4.76030 2.30751 0.002804 -0.001540 -0.008490
11.00370 9.56095 2.32304 0.004017 0.004808 -0.008931
4.07735 2.36203 2.31811 0.004138 0.004050 0.000899
8.23438 9.56580 2.31352 -0.003061 0.005177 -0.012514
12.39268 2.35883 2.32248 -0.004139 0.001618 -0.004931
8.23172 4.76032 2.31011 -0.002054 -0.003252 -0.019150
6.84380 7.16115 2.31275 -0.001277 -0.005200 -0.016871
5.45862 4.75943 2.30578 -0.001144 -0.002268 -0.019497
15.16027 7.15909 2.31618 -0.001236 0.001185 -0.007561
9.61867 2.35635 2.32114 -0.002847 0.003040 -0.005831
13.77369 9.56062 2.32597 0.001083 -0.000123 -0.004462
6.84605 2.35932 2.32061 0.000710 0.001284 -0.013493
16.54720 9.55530 2.33383 -0.002269 0.005643 -0.009067
5.46070 3.15247 4.57076 0.002230 -0.005774 -0.013061
4.06914 5.55341 4.55350 -0.010325 0.000251 -0.008019
2.68464 3.15290 4.57413 -0.007956 -0.002967 -0.017047
12.38431 5.55118 4.56726 0.003794 0.001608 -0.011457
6.84653 0.75660 4.58575 -0.002525 -0.005653 -0.010065
11.00239 7.95761 4.57899 0.003424 0.000934 -0.010789
4.07298 0.75851 4.58082 0.003317 0.006498 -0.010002
13.77373 7.96183 4.57620 0.002271 0.004071 -0.006234
9.62229 5.55292 4.56195 0.005019 0.006507 -0.047301
8.23855 3.15190 4.56919 -0.005512 -0.010908 -0.044555
6.84509 5.55457 4.55313 -0.008868 0.012130 -0.044185
11.00532 3.14706 4.57714 0.019921 -0.014187 -0.039612
8.23120 7.97337 4.55790 -0.002228 0.024488 -0.046725
1.30031 0.75509 4.58481 -0.005022 0.008274 -0.006436
5.45946 7.95134 4.58809 -0.000549 0.008473 -0.017738
9.61811 0.75285 4.58946 0.002302 0.002007 -0.010509
6.84454 3.93834 6.83445 -0.036521 -0.018455 -0.119102
5.45636 1.54461 6.88344 -0.008851 -0.022175 -0.007074
4.05465 3.94015 6.83953 -0.028498 -0.013034 -0.023203
8.23120 1.54865 6.88667 0.003924 -0.011757 -0.026331
5.45451 6.35032 6.84327 -0.010963 0.028487 -0.031406
15.15401 8.75406 6.89073 -0.003260 0.003996 -0.010268
13.75385 6.35945 6.84144 -0.006638 -0.002090 -0.003498
12.38450 8.75604 6.88491 -0.003281 0.000021 -0.009731
2.68029 1.54553 6.88302 0.001036 0.001093 -0.013710
12.37864 3.95023 6.87550 0.017343 0.001903 -0.008203
10.99877 1.54896 6.88970 0.008492 -0.006908 -0.014158
9.62677 3.94587 6.85967 0.056237 -0.002494 -0.122152
9.61623 8.75717 6.87809 0.007355 0.014920 -0.010210
8.24545 6.37903 6.80655 0.046711 0.133442 -0.251156
6.84638 8.75662 6.88276 -0.004889 0.011786 -0.008993
11.00083 6.35389 6.87425 -0.000025 0.002094 -0.007405
8.22044 4.03931 9.49746 0.314674 0.015761 -0.887168
8.21118 5.45167 8.72150 1.564117 1.362526 -1.473216
5.55095 4.88178 9.58149 -0.097414 0.026295 -0.020818
4.70554 6.17928 9.56832 -0.147674 -0.013745 0.048822
7.73517 4.87540 9.29720 -1.746112 -1.322041 1.940307
4.71475 5.26334 9.22902 0.251653 0.128848 0.259675
8.48127 3.21842 11.03267 0.238297 0.616503 0.835074
6.42468 4.40525 11.52458 -1.342226 0.344048 0.682068
7.85555 4.45835 11.55330 0.896420 -1.307226 -0.103168
-----------------------------------------------------------------------------------
total drift: -0.000431 0.000133 0.013138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5681335480 eV
energy without entropy= -454.5664503251 energy(sigma->0) = -454.56757247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.193 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.198 7.838
45 0.366 0.274 7.202 7.842
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.368 0.216 7.218 7.802
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.790
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.217 7.214 7.808
61 0.376 0.216 7.201 7.793
62 0.386 0.227 7.226 7.839
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.153 0.699 0.373 2.224
66 1.227 0.767 0.392 2.385
67 1.155 0.633 0.347 2.135
68 1.176 0.627 0.351 2.153
69 0.148 0.646 0.000 0.794
70 0.148 0.638 0.000 0.786
71 0.154 0.624 0.000 0.778
72 0.154 0.628 0.000 0.782
73 0.523 0.695 0.107 1.325
--------------------------------------------------
tot 29.53 21.58 462.45 513.56
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): 6290.813
User time (sec): 4949.447
System time (sec): 1341.365
Elapsed time (sec): 6304.079
Maximum memory used (kb): 205616.
Average memory used (kb): N/A
Minor page faults: 632143
Major page faults: 10
Voluntary context switches: 4073