iterations/neb1_max2_image03_iter21_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 2024.09.28 21:11:40
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 2.80 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 7 2.77 12 2.77 14 2.77 26 2.80 19 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 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 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 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 10 2.77 15 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 2.78 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 2.78 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 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 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 21 2.77 39 2.77
20 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 19 2.77 39 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 42 2.77 27 2.77 26 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- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 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 32 2.77 18 2.77 31 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 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 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 26 2.77 48 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- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 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 2.77 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 34 2.77 44 2.77 55 2.77
38 2.77 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 21 2.77 42 2.77 38 2.77 39 2.77 48 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 45 2.77 19 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 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 36 2.76 25 2.76 62 2.76 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 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 41 2.78 34 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 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 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
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 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 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 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.79 55 2.79 53 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 2.78 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 0.236- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.78 51 2.79 53 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 2.80 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 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 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 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
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 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.538 0.408 0.327- 69 1.05 71 1.54 66 1.70
66 0.453 0.565 0.301- 69 0.95 65 1.70 62 2.14 49 2.74
67 0.246 0.507 0.329- 70 0.97 68 1.53
68 0.104 0.642 0.329- 70 0.96 67 1.53
69 0.448 0.506 0.323- 66 0.95 65 1.05
70 0.152 0.547 0.318- 68 0.96 67 0.97
71 0.601 0.347 0.375- 65 1.54
72 0.335 0.476 0.395-
73 0.476 0.455 0.399-
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)
0.660811860 0.663044310 0.000681310
0.411046350 0.913046820 0.000541900
0.410985930 0.663117620 0.000661140
0.160795890 0.913107960 0.000892310
0.910799340 0.412925380 0.000720210
0.911146030 0.162725570 0.001043180
0.661057480 0.412907190 0.000770830
0.161019480 0.163027140 0.000739070
0.910850750 0.913030780 0.001053170
0.910577960 0.663189600 0.000567080
0.660795910 0.912974700 0.000772360
0.160820530 0.663087030 0.000550440
0.661042470 0.162716570 0.000910270
0.411150680 0.412806060 0.000691080
0.411062420 0.162812380 0.000891260
0.160976520 0.412846380 0.000576610
0.744409940 0.745858060 0.079773130
0.744746040 0.495536430 0.079755730
0.494491570 0.746169590 0.079642930
0.994460330 0.495805580 0.079437670
0.494621060 0.995757970 0.079967460
0.244822030 0.246001830 0.079864800
0.244638980 0.996286760 0.079668910
0.995056930 0.245602770 0.079929690
0.494644430 0.495795190 0.079546810
0.244345260 0.745877520 0.079599890
0.244551130 0.495660120 0.079403920
0.994568460 0.745643700 0.079724160
0.744946760 0.245353110 0.079892220
0.744423460 0.995758860 0.080070040
0.494622580 0.245704080 0.079915780
0.994900580 0.995220900 0.080332730
0.328393820 0.328408010 0.157439430
0.077849580 0.578368860 0.156728140
0.077995560 0.328380840 0.157471650
0.827947070 0.578154190 0.157260080
0.578107100 0.078779360 0.157875360
0.577987910 0.828772250 0.157668090
0.327874030 0.079059970 0.157720300
0.827737620 0.829262170 0.157525430
0.578740280 0.578408530 0.157101730
0.579180360 0.328225880 0.157300980
0.328192130 0.578676920 0.156747950
0.828910100 0.327654200 0.157582190
0.327251240 0.830349560 0.156985190
0.077996670 0.078690870 0.157862190
0.078298010 0.828264870 0.157929930
0.828401720 0.078389800 0.157995290
0.412443290 0.410328470 0.235453580
0.411665460 0.160794430 0.237010430
0.160223760 0.410623670 0.235568340
0.661827670 0.161253080 0.237096890
0.161365510 0.661489590 0.235573230
0.910986730 0.911770120 0.237221580
0.909441160 0.662395060 0.235504730
0.661147730 0.911875050 0.237040560
0.161238240 0.161003320 0.237009400
0.910859660 0.411413040 0.236731790
0.911470270 0.161301360 0.237242600
0.662676240 0.411079230 0.236427610
0.411339300 0.912197400 0.236836320
0.411718430 0.664018290 0.234625600
0.161485590 0.912148660 0.236982920
0.661453040 0.661904470 0.236736760
0.537915080 0.407839030 0.327176030
0.453414440 0.565432730 0.300597340
0.246102550 0.507293010 0.329195640
0.104200760 0.641886670 0.328589670
0.448416950 0.506332860 0.323051410
0.151544320 0.546632810 0.318057890
0.601496830 0.347128140 0.374603280
0.335428560 0.475636330 0.394512300
0.476250220 0.455298380 0.399153450
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)
0.66081186 0.66304431 0.00068131
0.41104635 0.91304682 0.00054190
0.41098593 0.66311762 0.00066114
0.16079589 0.91310796 0.00089231
0.91079934 0.41292538 0.00072021
0.91114603 0.16272557 0.00104318
0.66105748 0.41290719 0.00077083
0.16101948 0.16302714 0.00073907
0.91085075 0.91303078 0.00105317
0.91057796 0.66318960 0.00056708
0.66079591 0.91297470 0.00077236
0.16082053 0.66308703 0.00055044
0.66104247 0.16271657 0.00091027
0.41115068 0.41280606 0.00069108
0.41106242 0.16281238 0.00089126
0.16097652 0.41284638 0.00057661
0.74440994 0.74585806 0.07977313
0.74474604 0.49553643 0.07975573
0.49449157 0.74616959 0.07964293
0.99446033 0.49580558 0.07943767
0.49462106 0.99575797 0.07996746
0.24482203 0.24600183 0.07986480
0.24463898 0.99628676 0.07966891
0.99505693 0.24560277 0.07992969
0.49464443 0.49579519 0.07954681
0.24434526 0.74587752 0.07959989
0.24455113 0.49566012 0.07940392
0.99456846 0.74564370 0.07972416
0.74494676 0.24535311 0.07989222
0.74442346 0.99575886 0.08007004
0.49462258 0.24570408 0.07991578
0.99490058 0.99522090 0.08033273
0.32839382 0.32840801 0.15743943
0.07784958 0.57836886 0.15672814
0.07799556 0.32838084 0.15747165
0.82794707 0.57815419 0.15726008
0.57810710 0.07877936 0.15787536
0.57798791 0.82877225 0.15766809
0.32787403 0.07905997 0.15772030
0.82773762 0.82926217 0.15752543
0.57874028 0.57840853 0.15710173
0.57918036 0.32822588 0.15730098
0.32819213 0.57867692 0.15674795
0.82891010 0.32765420 0.15758219
0.32725124 0.83034956 0.15698519
0.07799667 0.07869087 0.15786219
0.07829801 0.82826487 0.15792993
0.82840172 0.07838980 0.15799529
0.41244329 0.41032847 0.23545358
0.41166546 0.16079443 0.23701043
0.16022376 0.41062367 0.23556834
0.66182767 0.16125308 0.23709689
0.16136551 0.66148959 0.23557323
0.91098673 0.91177012 0.23722158
0.90944116 0.66239506 0.23550473
0.66114773 0.91187505 0.23704056
0.16123824 0.16100332 0.23700940
0.91085966 0.41141304 0.23673179
0.91147027 0.16130136 0.23724260
0.66267624 0.41107923 0.23642761
0.41133930 0.91219740 0.23683632
0.41171843 0.66401829 0.23462560
0.16148559 0.91214866 0.23698292
0.66145304 0.66190447 0.23673676
0.53791508 0.40783903 0.32717603
0.45341444 0.56543273 0.30059734
0.24610255 0.50729301 0.32919564
0.10420076 0.64188667 0.32858967
0.44841695 0.50633286 0.32305141
0.15154432 0.54663281 0.31805789
0.60149683 0.34712814 0.37460328
0.33542856 0.47563633 0.39451230
0.47625022 0.45529838 0.39915345
position of ions in cartesian coordinates (Angst):
11.00190677 6.36624406 0.01979370
9.61865799 8.76665226 0.01574350
8.23251831 6.36694795 0.01920771
6.84449535 8.76723930 0.02592376
12.38697114 3.96471806 0.02092384
11.00384493 1.56241548 0.03030690
9.61800753 3.96454341 0.02239447
2.68893937 1.56531102 0.02147177
15.15984998 8.76649825 0.03059713
13.77184371 6.36763907 0.01647504
12.38720635 8.76595980 0.02243892
5.45879021 6.36665424 0.01599161
8.23092213 1.56232907 0.02644554
6.84675547 3.96357240 0.02007754
5.45994968 1.56324899 0.02589325
4.07332334 3.96395954 0.01675191
12.38782406 7.16138330 2.31760184
11.00390513 4.75791106 2.31709633
9.61873128 7.16437446 2.31381922
13.77395426 4.76049531 2.30785592
11.00374742 9.56080637 2.32324759
4.07801576 2.36199552 2.32026507
8.23515267 9.56588357 2.31457400
12.39358215 2.35816393 2.32215028
8.23248827 4.76039555 2.31102670
6.84376533 7.16157014 2.31256880
5.45898035 4.75909867 2.30687540
15.16011801 7.15932511 2.31617914
9.61925198 2.35576681 2.32106169
13.77328633 9.56081492 2.32622779
6.84587866 2.35913666 2.32174617
16.54731871 9.55564968 2.33385957
5.46138222 3.15322146 4.57399519
4.06926880 5.55322965 4.55333050
2.68509139 3.15296058 4.57493125
12.38433390 5.55116849 4.56878464
6.84612441 0.75640289 4.58666000
11.00235041 7.95748691 4.58063831
4.07337118 0.75909718 4.58215514
13.77401607 7.96219089 4.57649369
9.62281331 5.55361054 4.56418419
8.24081763 3.15147273 4.56997288
6.84649908 5.55618750 4.55390602
11.00637696 3.14598372 4.57814271
8.23120202 7.97263151 4.56079842
1.30096004 0.75555325 4.58627738
5.45952633 7.95261528 4.58824539
9.61895607 0.75266252 4.59014426
6.84735211 3.93978373 6.84049441
5.45544912 1.54387357 6.88572466
4.05265608 3.94261811 6.84382847
8.23151478 1.54827731 6.88823653
5.45597702 6.35131636 6.84397053
15.15436917 8.75439398 6.89185908
13.75483563 6.36001027 6.84198044
12.38501109 8.75540147 6.88660001
2.68014580 1.54587923 6.88569474
12.37925632 3.95019727 6.87762950
10.99954471 1.54874088 6.89246976
9.62582135 3.94699218 6.86879233
9.61719718 8.75849652 6.88066635
8.24563228 6.37559577 6.81643960
6.84682415 8.75802854 6.88492543
11.00269683 6.35529985 6.87777389
8.22464509 3.91588128 9.50525282
8.16140769 5.42902293 8.73307777
5.54066713 4.87079229 9.56392736
4.71352942 6.16309821 9.54632247
7.77838390 4.86157338 9.38542266
4.71038776 5.24851481 9.24034886
8.59302180 3.33296346 10.88312883
6.35552838 4.56683953 11.46153388
7.80406151 4.37156396 11.59637048
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4227587E+04 (-0.2538625E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14413.742528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005096 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740007
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403912.30614093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85840192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00040492
eigenvalues EBANDS = 2470.93693962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.58670791 eV
energy without entropy = 4227.58630299 energy(sigma->0) = 4227.58657294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330353E+04 (-0.3930423E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14413.742528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005096 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740007
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403912.30614093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85840192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00123104
eigenvalues EBANDS = -1859.41645713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.76586272 eV
energy without entropy = -102.76709376 energy(sigma->0) = -102.76627307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3238219E+03 (-0.3024966E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14413.742528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005096 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740007
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403912.30614093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85840192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00965787
eigenvalues EBANDS = -2183.24680731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58778607 eV
energy without entropy = -426.59744394 energy(sigma->0) = -426.59100536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8557817E+01 (-0.8452255E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14413.742528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005096 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740007
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403912.30614093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85840192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01044556
eigenvalues EBANDS = -2191.80541228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14560334 eV
energy without entropy = -435.15604891 energy(sigma->0) = -435.14908520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2905984E+00 (-0.2898990E+00)
number of electron 674.0000009 magnetization 69.8672709
augmentation part 188.3199460 magnetization 53.6658596
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14413.742528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98848E+01 rms(broyden)= 0.98844E+01
rms(prec ) = 0.99620E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740007
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403912.30614093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85840192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045978
eigenvalues EBANDS = -2192.09602492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43620177 eV
energy without entropy = -435.44666155 energy(sigma->0) = -435.43968836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.4672655E+02 (-0.1126025E+02)
number of electron 674.0000009 magnetization 67.2893178
augmentation part 199.4490047 magnetization 50.4007204
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.867496 electrons x Angstroem
Tr[quadrupol] -14400.773456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022016 eV
added-field ion interaction 9.925703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73284E+01 rms(broyden)= 0.73279E+01
rms(prec ) = 0.79186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55599082
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403074.73475747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.53366589
PAW double counting = 52015.06812252 -50307.02049875
entropy T*S EENTRO = 0.00680008
eigenvalues EBANDS = -2907.70675579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.70965409 eV
energy without entropy = -388.71645416 energy(sigma->0) = -388.71192078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.4341012E+03 (-0.4593284E+02)
number of electron 674.0000008 magnetization 65.8429474
augmentation part 181.4945583 magnetization 46.0406440
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.641551 electrons x Angstroem
Tr[quadrupol] -14419.961713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.290453 eV
added-field ion interaction -75.991161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15493E+02 rms(broyden)= 0.15493E+02
rms(prec ) = 0.20770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
1.0221 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.37068993
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403845.89328675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72797846
PAW double counting = 55672.21371026 -53995.26057369
entropy T*S EENTRO = 0.01023878
eigenvalues EBANDS = -2444.56739279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.81085719 eV
energy without entropy = -822.82109597 energy(sigma->0) = -822.81427012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.3283948E+03 (-0.1018678E+02)
number of electron 674.0000009 magnetization 62.9213621
augmentation part 195.2672301 magnetization 51.2251146
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.267651 electrons x Angstroem
Tr[quadrupol] -14416.950444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047011 eV
added-field ion interaction 29.632965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90968E+01 rms(broyden)= 0.90965E+01
rms(prec ) = 0.10162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
1.3457 0.3098 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.23825738
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403684.56917534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31764199
PAW double counting = 57572.53483090 -55919.35042823
entropy T*S EENTRO = -0.00376654
eigenvalues EBANDS = -2360.17114958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.41601081 eV
energy without entropy = -494.41224427 energy(sigma->0) = -494.41475530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.5089876E+02 (-0.6598335E+01)
number of electron 674.0000009 magnetization 60.2406653
augmentation part 198.8042896 magnetization 48.6380942
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.275138 electrons x Angstroem
Tr[quadrupol] -14397.541047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047568 eV
added-field ion interaction -37.417037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68237E+01 rms(broyden)= 0.68235E+01
rms(prec ) = 0.95071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.7027 0.6564 0.3580 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.18769873
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403061.58981056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05803122
PAW double counting = 60350.63234130 -58727.83971669
entropy T*S EENTRO = -0.00427714
eigenvalues EBANDS = -2839.54929442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51724894 eV
energy without entropy = -443.51297179 energy(sigma->0) = -443.51582322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.7185305E+02 (-0.3715906E+01)
number of electron 674.0000009 magnetization 58.0963954
augmentation part 199.7431868 magnetization 42.9461166
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.792324 electrons x Angstroem
Tr[quadrupol] -14426.901154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093980 eV
added-field ion interaction -63.288334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23995E+01 rms(broyden)= 0.23994E+01
rms(prec ) = 0.30044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.7754 0.6651 0.6651 0.3300 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.26998924
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403765.67562758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.78544936
PAW double counting = 60832.58234542 -59204.68588941
entropy T*S EENTRO = -0.01737983
eigenvalues EBANDS = -2046.51086308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.66419727 eV
energy without entropy = -371.64681744 energy(sigma->0) = -371.65840399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.1323100E+01 (-0.1561336E+01)
number of electron 674.0000009 magnetization 56.5335101
augmentation part 201.1942656 magnetization 40.1962752
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.531341 electrons x Angstroem
Tr[quadrupol] -14424.257895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008259 eV
added-field ion interaction -18.762060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32211E+01 rms(broyden)= 0.32206E+01
rms(prec ) = 0.37706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.1061 0.6859 0.5081 0.5081 0.1201 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.88198448
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403630.39717998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19131722
PAW double counting = 61390.05589454 -59766.83595088
entropy T*S EENTRO = -0.01108057
eigenvalues EBANDS = -2222.46006103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.98729760 eV
energy without entropy = -372.97621703 energy(sigma->0) = -372.98360407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) : 0.1000934E+01 (-0.4219604E+00)
number of electron 674.0000010 magnetization 55.3529119
augmentation part 201.2193722 magnetization 37.7414313
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.050540 electrons x Angstroem
Tr[quadrupol] -14423.450742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.086195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23683E+01 rms(broyden)= 0.23682E+01
rms(prec ) = 0.30570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
2.1536 0.6640 0.5135 0.5135 0.1199 0.3107 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73842375
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403607.58403756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70388069
PAW double counting = 61986.00104202 -60368.36425646
entropy T*S EENTRO = 0.00768035
eigenvalues EBANDS = -2259.07687462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.98636322 eV
energy without entropy = -371.99404357 energy(sigma->0) = -371.98892334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.1590717E+01 (-0.2585826E+00)
number of electron 674.0000009 magnetization 53.9657837
augmentation part 200.9961253 magnetization 38.4889738
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.106844 electrons x Angstroem
Tr[quadrupol] -14419.683439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 4.091519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15180E+01 rms(broyden)= 0.15179E+01
rms(prec ) = 0.16410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.1001 0.6461 0.6461 0.6018 0.6018 0.1199 0.2898 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74348840
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403548.51015335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35293261
PAW double counting = 62235.86570478 -60620.70451558
entropy T*S EENTRO = -0.00950466
eigenvalues EBANDS = -2315.90281128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.57708046 eV
energy without entropy = -373.56757581 energy(sigma->0) = -373.57391225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.4448051E+01 (-0.1619069E+00)
number of electron 674.0000009 magnetization 52.8751044
augmentation part 200.8479109 magnetization 37.1081564
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.096596 electrons x Angstroem
Tr[quadrupol] -14416.106512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 3.122670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14766E+01 rms(broyden)= 0.14765E+01
rms(prec ) = 0.16704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.0068 0.8512 0.8512 0.5517 0.5517 0.1199 0.3134 0.3134 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77470097
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403491.14439401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.15714394
PAW double counting = 62148.91027868 -60532.08253941
entropy T*S EENTRO = -0.00253473
eigenvalues EBANDS = -2375.22556558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.02513153 eV
energy without entropy = -378.02259680 energy(sigma->0) = -378.02428662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) :-0.1990755E+01 (-0.8326819E-01)
number of electron 674.0000009 magnetization 50.6608709
augmentation part 200.7563850 magnetization 34.6623755
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.070248 electrons x Angstroem
Tr[quadrupol] -14415.599834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 1.642125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12238E+01 rms(broyden)= 0.12238E+01
rms(prec ) = 0.14487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9228 1.1670 1.1670 0.5205 0.5205 0.1199 0.4129 0.4129 0.3096 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29428430
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403486.00257356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.79112510
PAW double counting = 61994.52930470 -60374.98460283
entropy T*S EENTRO = -0.00568082
eigenvalues EBANDS = -2382.22552252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.01588702 eV
energy without entropy = -380.01020620 energy(sigma->0) = -380.01399341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.6739982E+01 (-0.2074793E+00)
number of electron 674.0000009 magnetization 47.5272567
augmentation part 200.4761080 magnetization 32.2203300
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.156785 electrons x Angstroem
Tr[quadrupol] -14414.919254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction 1.793904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12735E+01 rms(broyden)= 0.12735E+01
rms(prec ) = 0.14685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.9261 1.4352 1.4352 0.5493 0.5493 0.6444 0.1199 0.3792 0.2854 0.2854
0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44548801
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403491.53834965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30269243
PAW double counting = 61973.34557481 -60352.03843158
entropy T*S EENTRO = -0.00865286
eigenvalues EBANDS = -2380.85196850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.75586872 eV
energy without entropy = -386.74721586 energy(sigma->0) = -386.75298443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11366
total energy-change (2. order) :-0.4636984E+01 (-0.1975473E+00)
number of electron 674.0000009 magnetization 45.9219660
augmentation part 200.2653353 magnetization 31.1625042
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.300955 electrons x Angstroem
Tr[quadrupol] -14414.389186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002650 eV
added-field ion interaction 1.647590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90171E+00 rms(broyden)= 0.90169E+00
rms(prec ) = 0.10283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.0300 1.8003 1.1537 0.7832 0.5741 0.5741 0.4462 0.1199 0.3193 0.3193
0.2778 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29724412
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403495.58814056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94207161
PAW double counting = 62057.87664647 -60436.29408376
entropy T*S EENTRO = -0.00845973
eigenvalues EBANDS = -2378.20590995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.39285318 eV
energy without entropy = -391.38439346 energy(sigma->0) = -391.39003327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.2443037E+01 (-0.4483447E-01)
number of electron 674.0000009 magnetization 44.4840999
augmentation part 200.2749983 magnetization 30.1235230
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.269248 electrons x Angstroem
Tr[quadrupol] -14414.126430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002121 eV
added-field ion interaction 9.507345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90823E+00 rms(broyden)= 0.90823E+00
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.0390 2.0390 0.9060 0.9060 0.5951 0.5951 0.1199 0.4720 0.3954 0.3954
0.3051 0.2366 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15752736
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403486.13682814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.10169144
PAW double counting = 62047.51749542 -60426.00965949
entropy T*S EENTRO = -0.01360426
eigenvalues EBANDS = -2396.04029122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.83589028 eV
energy without entropy = -393.82228602 energy(sigma->0) = -393.83135553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1708136E+01 (-0.3344560E-01)
number of electron 674.0000009 magnetization 42.3646525
augmentation part 200.2917571 magnetization 28.6121700
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.246743 electrons x Angstroem
Tr[quadrupol] -14414.043089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 10.921230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86204E+00 rms(broyden)= 0.86204E+00
rms(prec ) = 0.10246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2898 1.9717 1.0266 1.0266 0.5575 0.5575 0.6635 0.6635 0.1199 0.3725
0.2910 0.2910 0.2491 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57175274
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403480.68733184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.94208745
PAW double counting = 62001.91501520 -60380.19915068
entropy T*S EENTRO = -0.01731032
eigenvalues EBANDS = -2403.65686779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.54402663 eV
energy without entropy = -395.52671631 energy(sigma->0) = -395.53825652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.2062093E+01 (-0.4788322E-01)
number of electron 674.0000009 magnetization 38.8047868
augmentation part 200.2852314 magnetization 25.9836909
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.305932 electrons x Angstroem
Tr[quadrupol] -14413.948839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002738 eV
added-field ion interaction 7.151555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74808E+00 rms(broyden)= 0.74807E+00
rms(prec ) = 0.83846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.7240 1.9127 1.2566 1.2566 0.6978 0.6978 0.5539 0.5539 0.1199 0.3770
0.2935 0.2935 0.2680 0.1989 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80112074
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403484.40333624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40341698
PAW double counting = 61944.55374169 -60322.49679251
entropy T*S EENTRO = -0.01059420
eigenvalues EBANDS = -2397.04145434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.60611926 eV
energy without entropy = -397.59552507 energy(sigma->0) = -397.60258786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.3227927E+01 (-0.8710547E-01)
number of electron 674.0000009 magnetization 34.2588476
augmentation part 200.3003159 magnetization 22.6991839
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.273932 electrons x Angstroem
Tr[quadrupol] -14414.259785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002195 eV
added-field ion interaction 11.307378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64134E+00 rms(broyden)= 0.64134E+00
rms(prec ) = 0.71182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
3.3549 2.1247 1.4759 1.4759 0.7450 0.7450 0.5621 0.5621 0.5298 0.1199
0.3434 0.3434 0.3026 0.2481 0.1985 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.95748646
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403486.64865126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.01926130
PAW double counting = 61863.22749627 -60240.72341558
entropy T*S EENTRO = -0.00867519
eigenvalues EBANDS = -2400.24532649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.83404586 eV
energy without entropy = -400.82537068 energy(sigma->0) = -400.83115413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12531
total energy-change (2. order) :-0.3906254E+01 (-0.1068072E+00)
number of electron 674.0000009 magnetization 28.2460353
augmentation part 200.1980877 magnetization 18.2308880
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.223546 electrons x Angstroem
Tr[quadrupol] -14414.920279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001462 eV
added-field ion interaction 9.227553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57050E+00 rms(broyden)= 0.57049E+00
rms(prec ) = 0.62141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
4.5969 2.2867 1.5909 1.5909 0.7869 0.7869 0.5649 0.5649 0.5427 0.1199
0.3822 0.3822 0.3015 0.3015 0.2506 0.2004 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.87839470
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403500.74339277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.00028890
PAW double counting = 61742.87855131 -60119.41678072
entropy T*S EENTRO = -0.01557352
eigenvalues EBANDS = -2385.90956621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.74029969 eV
energy without entropy = -404.72472617 energy(sigma->0) = -404.73510851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13107
total energy-change (2. order) :-0.4236620E+01 (-0.1453572E+00)
number of electron 674.0000009 magnetization 25.0917863
augmentation part 200.0213576 magnetization 17.3408193
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.103283 electrons x Angstroem
Tr[quadrupol] -14416.249279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 2.106224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48509E+00 rms(broyden)= 0.48508E+00
rms(prec ) = 0.50942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
5.0261 2.3157 1.6345 1.6345 0.7970 0.7970 0.5652 0.5652 0.5001 0.5001
0.1199 0.3713 0.2982 0.2982 0.2924 0.2422 0.2005 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75821543
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403527.54459616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61838362
PAW double counting = 61591.58353746 -59966.92958956
entropy T*S EENTRO = -0.02337375
eigenvalues EBANDS = -2354.02727513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97691947 eV
energy without entropy = -408.95354572 energy(sigma->0) = -408.96912822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.1871198E+01 (-0.4033186E-01)
number of electron 674.0000009 magnetization 24.2194076
augmentation part 199.9684375 magnetization 17.9105858
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.023274 electrons x Angstroem
Tr[quadrupol] -14417.504445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.266301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48717E+00 rms(broyden)= 0.48717E+00
rms(prec ) = 0.50672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
5.0338 2.3165 1.6360 1.6360 0.7965 0.7965 0.5653 0.5653 0.4988 0.4988
0.1199 0.3721 0.2979 0.2979 0.2926 0.2419 0.2006 0.1981 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38598665
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403544.13618352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05332749
PAW double counting = 61534.89131657 -59910.03041663
entropy T*S EENTRO = -0.03057867
eigenvalues EBANDS = -2335.56934781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84811731 eV
energy without entropy = -410.81753864 energy(sigma->0) = -410.83792442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.4016293E+00 (-0.4519495E-02)
number of electron 674.0000009 magnetization 25.3456486
augmentation part 199.9582900 magnetization 19.4920024
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.061786 electrons x Angstroem
Tr[quadrupol] -14417.965000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -0.338248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48075E+00 rms(broyden)= 0.48075E+00
rms(prec ) = 0.49636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
4.9375 2.2777 1.6030 1.6030 0.7222 0.8118 0.8118 0.5643 0.5643 0.5546
0.5546 0.1199 0.3661 0.3169 0.3169 0.2997 0.2456 0.2040 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31394426
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403549.32651660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70276597
PAW double counting = 61522.89261566 -59898.04643324
entropy T*S EENTRO = -0.03127997
eigenvalues EBANDS = -2330.34262134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24974665 eV
energy without entropy = -411.21846667 energy(sigma->0) = -411.23931999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.3402990E+00 (-0.3166661E-02)
number of electron 674.0000009 magnetization 27.9295106
augmentation part 199.9802512 magnetization 21.3987267
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.016730 electrons x Angstroem
Tr[quadrupol] -14417.438224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.041672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47219E+00 rms(broyden)= 0.47218E+00
rms(prec ) = 0.49153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.0871 1.9313 2.1991 1.5723 1.5723 0.8502 0.8502 0.5631 0.5631 0.6307
0.6307 0.1199 0.4170 0.3378 0.3378 0.2994 0.2767 0.2480 0.2003 0.1991
0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61062353
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403542.16841777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00510134
PAW double counting = 61540.44217312 -59915.62562101
entropy T*S EENTRO = -0.02955307
eigenvalues EBANDS = -2337.73153243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90944768 eV
energy without entropy = -410.87989461 energy(sigma->0) = -410.89959666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11979
total energy-change (2. order) : 0.5535995E+00 (-0.1209732E-01)
number of electron 674.0000009 magnetization 30.7865912
augmentation part 200.0379957 magnetization 22.6690217
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.069561 electrons x Angstroem
Tr[quadrupol] -14416.352574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 0.173270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42911E+00 rms(broyden)= 0.42911E+00
rms(prec ) = 0.44047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0341
5.8363 3.9772 2.1307 1.5686 1.5686 1.0519 1.0519 0.5628 0.5628 0.6866
0.6866 0.5518 0.1199 0.3424 0.3424 0.3226 0.3140 0.2545 0.2453 0.1996
0.1996 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82543168
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403526.00786769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61310638
PAW double counting = 61586.10787816 -59961.51686874
entropy T*S EENTRO = -0.01596465
eigenvalues EBANDS = -2353.94934193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35584816 eV
energy without entropy = -410.33988351 energy(sigma->0) = -410.35052661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13670
total energy-change (2. order) :-0.4895875E+00 (-0.2115006E-01)
number of electron 674.0000009 magnetization 34.0956721
augmentation part 200.0794202 magnetization 24.6786335
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.106573 electrons x Angstroem
Tr[quadrupol] -14415.679719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 2.173298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54075E+00 rms(broyden)= 0.54074E+00
rms(prec ) = 0.54845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
5.7548 5.3686 2.1451 1.5638 1.5638 1.0931 1.0931 0.5629 0.5629 0.6908
0.6908 0.5360 0.1199 0.3642 0.3279 0.3279 0.3073 0.2584 0.2459 0.2229
0.1987 0.2003 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82526908
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403513.93332164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60240952
PAW double counting = 61603.65551207 -59979.23142180
entropy T*S EENTRO = -0.01032674
eigenvalues EBANDS = -2368.34133472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84543562 eV
energy without entropy = -410.83510888 energy(sigma->0) = -410.84199337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) : 0.3658432E+00 (-0.7786702E-02)
number of electron 674.0000009 magnetization 21.5663181
augmentation part 200.0879179 magnetization 11.3500486
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.185736 electrons x Angstroem
Tr[quadrupol] -14414.747461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001009 eV
added-field ion interaction 5.450152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67622E+00 rms(broyden)= 0.67621E+00
rms(prec ) = 0.68785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
7.6983 2.1447 1.6249 1.6249 1.6432 1.6432 1.0839 1.0839 0.5630 0.5630
0.6810 0.6810 0.6303 0.1199 0.3878 0.3366 0.3366 0.3012 0.3012 0.2523
0.2437 0.1996 0.1996 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10144680
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403499.56787456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25251939
PAW double counting = 61622.05545650 -59997.62693210
entropy T*S EENTRO = -0.00456069
eigenvalues EBANDS = -2386.27742638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47959243 eV
energy without entropy = -410.47503173 energy(sigma->0) = -410.47807220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15429
total energy-change (2. order) :-0.1423522E+01 (-0.1181594E+00)
number of electron 674.0000009 magnetization 15.3300763
augmentation part 200.0316095 magnetization 9.4539405
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.214392 electrons x Angstroem
Tr[quadrupol] -14419.290432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -6.930674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57725E+00 rms(broyden)= 0.57722E+00
rms(prec ) = 0.59809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
10.7282 1.9740 1.9740 2.1556 1.7658 1.7658 1.0804 1.0804 0.5631 0.5631
0.6906 0.6906 0.5330 0.5330 0.1199 0.3537 0.3537 0.3103 0.3103 0.2811
0.2515 0.2423 0.1995 0.1995 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72028509
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403563.93154832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49858936
PAW double counting = 61502.88805815 -59878.31415013
entropy T*S EENTRO = -0.02936741
eigenvalues EBANDS = -2309.32276023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90311488 eV
energy without entropy = -411.87374746 energy(sigma->0) = -411.89332574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14105
total energy-change (2. order) :-0.5853138E+00 (-0.3100120E-01)
number of electron 674.0000009 magnetization 8.6203775
augmentation part 199.9498353 magnetization 5.7141712
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.405364 electrons x Angstroem
Tr[quadrupol] -14421.629194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004807 eV
added-field ion interaction -11.894815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66702E+00 rms(broyden)= 0.66700E+00
rms(prec ) = 0.69481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
13.3859 2.0551 2.0551 2.1410 1.8351 1.8351 1.0700 1.0700 0.5631 0.5631
0.6915 0.6915 0.5652 0.5652 0.1199 0.3571 0.3571 0.3149 0.3149 0.3007
0.2528 0.2428 0.1995 0.1995 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.75268124
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403595.12821560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93745331
PAW double counting = 61448.11175037 -59823.58644351
entropy T*S EENTRO = -0.01612812
eigenvalues EBANDS = -2273.14730496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48842865 eV
energy without entropy = -412.47230054 energy(sigma->0) = -412.48305262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) :-0.1017282E+01 (-0.2398547E-01)
number of electron 674.0000009 magnetization 5.5535313
augmentation part 199.9075290 magnetization 4.3863822
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.586351 electrons x Angstroem
Tr[quadrupol] -14424.201792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010058 eV
added-field ion interaction -8.458345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46460E+00 rms(broyden)= 0.46459E+00
rms(prec ) = 0.47734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
14.3982 2.1018 2.1018 2.1382 1.8424 1.8424 1.0463 1.0463 0.5631 0.5631
0.6403 0.6403 0.5744 0.5744 0.4196 0.1199 0.3617 0.3221 0.3221 0.3031
0.2734 0.2452 0.2428 0.1996 0.1996 0.1741 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18390021
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403619.09404748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87402844
PAW double counting = 61405.04664346 -59780.76730913
entropy T*S EENTRO = 0.01531449
eigenvalues EBANDS = -2252.35201880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50571020 eV
energy without entropy = -413.52102469 energy(sigma->0) = -413.51081503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.7295573E+00 (-0.5184563E-02)
number of electron 674.0000009 magnetization 4.8377022
augmentation part 199.9485137 magnetization 3.9307164
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.601423 electrons x Angstroem
Tr[quadrupol] -14423.687349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010582 eV
added-field ion interaction -30.208836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35388E+00 rms(broyden)= 0.35388E+00
rms(prec ) = 0.37113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
15.0264 2.1138 2.1138 2.1087 1.8855 1.8855 1.0449 1.0449 0.5630 0.5630
0.5812 0.5812 0.6990 0.6178 0.6178 0.5448 0.1199 0.3567 0.3567 0.3160
0.3160 0.2923 0.2516 0.2428 0.1995 0.1995 0.1729 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.43288594
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403619.85466655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09811028
PAW double counting = 61393.67707250 -59769.67170118
entropy T*S EENTRO = 0.00899027
eigenvalues EBANDS = -2229.51373735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23526746 eV
energy without entropy = -414.24425773 energy(sigma->0) = -414.23826422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.2101437E+00 (-0.2031461E-02)
number of electron 674.0000009 magnetization 4.0669105
augmentation part 199.9931460 magnetization 3.2999827
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.589108 electrons x Angstroem
Tr[quadrupol] -14423.078713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010153 eV
added-field ion interaction -40.136314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32313E+00 rms(broyden)= 0.32313E+00
rms(prec ) = 0.34552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
18.0419 2.1947 2.1947 2.0801 2.0801 1.7529 1.2484 1.2484 0.8561 0.8561
0.5630 0.5630 0.6799 0.6799 0.6157 0.6157 0.1199 0.3562 0.3562 0.3284
0.3284 0.3117 0.2867 0.2511 0.2425 0.1995 0.1995 0.1730 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.50583667
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403610.46116610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83874848
PAW double counting = 61408.07856712 -59784.44831753
entropy T*S EENTRO = 0.00494604
eigenvalues EBANDS = -2228.55180442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44541112 eV
energy without entropy = -414.45035716 energy(sigma->0) = -414.44705980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.4333340E+00 (-0.4558451E-02)
number of electron 674.0000009 magnetization 2.8092565
augmentation part 200.0719191 magnetization 2.1990792
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.625068 electrons x Angstroem
Tr[quadrupol] -14423.881180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011430 eV
added-field ion interaction -22.071642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26568E+00 rms(broyden)= 0.26568E+00
rms(prec ) = 0.28549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
20.6626 2.1601 2.1601 2.2903 2.2903 1.4192 1.4192 1.4098 0.8899 0.8899
0.5631 0.5631 0.6798 0.6798 0.5778 0.5778 0.4965 0.1199 0.3715 0.3336
0.3336 0.2981 0.2981 0.2605 0.2508 0.2422 0.1995 0.1995 0.1730 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.56923083
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403588.20020230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21192075
PAW double counting = 61460.83929829 -59838.23019951
entropy T*S EENTRO = 0.00272269
eigenvalues EBANDS = -2267.65929452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87874516 eV
energy without entropy = -414.88146785 energy(sigma->0) = -414.87965272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.1558280E+00 (-0.2412254E-02)
number of electron 674.0000009 magnetization 2.3742927
augmentation part 200.1084335 magnetization 2.0254659
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.599615 electrons x Angstroem
Tr[quadrupol] -14423.343869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010518 eV
added-field ion interaction -33.696077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22917E+00 rms(broyden)= 0.22917E+00
rms(prec ) = 0.25836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
21.6175 2.3817 2.3817 2.1052 2.1052 1.4904 1.4904 1.2978 0.9545 0.9545
0.5630 0.5630 0.6928 0.6928 0.6009 0.6009 0.5664 0.1199 0.3805 0.3440
0.3440 0.3078 0.3078 0.2867 0.2512 0.2426 0.1995 0.1995 0.2250 0.1730
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.94570853
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403579.13916039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90314650
PAW double counting = 61479.21334705 -59857.09774335
entropy T*S EENTRO = 0.00110614
eigenvalues EBANDS = -2264.44875624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03457314 eV
energy without entropy = -415.03567928 energy(sigma->0) = -415.03494185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.1213981E+00 (-0.1008360E-02)
number of electron 674.0000009 magnetization 2.1113544
augmentation part 200.1270923 magnetization 1.8559186
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.569764 electrons x Angstroem
Tr[quadrupol] -14422.784259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009497 eV
added-field ion interaction -38.818361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20673E+00 rms(broyden)= 0.20673E+00
rms(prec ) = 0.23855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
22.3845 2.4451 2.4451 1.9968 1.9968 1.5860 1.5860 1.2544 1.0510 1.0510
0.7261 0.7261 0.5630 0.5630 0.6155 0.6155 0.5884 0.4224 0.1199 0.3563
0.3563 0.3142 0.3142 0.2911 0.2570 0.2503 0.2422 0.1995 0.1995 0.1730
0.1639 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.82444549
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403569.20360514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67645694
PAW double counting = 61488.57403506 -59866.67428866
entropy T*S EENTRO = -0.00005169
eigenvalues EBANDS = -2268.94074182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15597120 eV
energy without entropy = -415.15591952 energy(sigma->0) = -415.15595397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.1390088E+00 (-0.8058424E-03)
number of electron 674.0000009 magnetization 1.9844471
augmentation part 200.1397799 magnetization 1.7689688
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.589866 electrons x Angstroem
Tr[quadrupol] -14423.401837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010179 eV
added-field ion interaction -20.828610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13982E+00 rms(broyden)= 0.13982E+00
rms(prec ) = 0.15021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
23.0669 2.4157 2.4157 1.9286 1.9286 1.5903 1.5903 1.5206 1.0989 1.0989
0.6988 0.6988 0.5630 0.5630 0.6495 0.6495 0.5595 0.5595 0.1199 0.3637
0.3637 0.3268 0.3268 0.3111 0.2869 0.2516 0.2418 0.2418 0.1995 0.1995
0.1730 0.1637 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.81351491
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403555.06191220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41079670
PAW double counting = 61496.54626048 -59874.81659393
entropy T*S EENTRO = -0.00058743
eigenvalues EBANDS = -2300.77423711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29497995 eV
energy without entropy = -415.29439252 energy(sigma->0) = -415.29478414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.2543666E+00 (-0.3912296E-03)
number of electron 674.0000009 magnetization 2.0026480
augmentation part 200.1436726 magnetization 1.8056691
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.543430 electrons x Angstroem
Tr[quadrupol] -14422.586486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008640 eV
added-field ion interaction -27.295901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14532E+00 rms(broyden)= 0.14532E+00
rms(prec ) = 0.16833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
23.2833 2.6130 2.6130 1.8991 1.8991 1.8239 1.4809 1.4809 1.1416 1.1416
0.7196 0.7196 0.5630 0.5630 0.7094 0.7094 0.5771 0.5771 0.4623 0.1199
0.3606 0.3454 0.3454 0.3094 0.3094 0.2858 0.2520 0.2426 0.2449 0.1995
0.1995 0.1730 0.1639 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.34776330
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403544.01995846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09933695
PAW double counting = 61491.39594023 -59869.61326971
entropy T*S EENTRO = -0.00080890
eigenvalues EBANDS = -2305.34612861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54934659 eV
energy without entropy = -415.54853769 energy(sigma->0) = -415.54907696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.8096741E-01 (-0.7321483E-03)
number of electron 674.0000009 magnetization 2.1022777
augmentation part 200.1561319 magnetization 1.8805635
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.484938 electrons x Angstroem
Tr[quadrupol] -14421.589493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006880 eV
added-field ion interaction -28.698528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10783E+00 rms(broyden)= 0.10782E+00
rms(prec ) = 0.12350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
23.2464 2.8974 2.8974 1.8997 1.8997 2.0584 1.4854 1.4854 1.1124 1.1124
0.7987 0.7987 0.7794 0.7794 0.5630 0.5630 0.6104 0.6104 0.5571 0.1199
0.3902 0.3505 0.3505 0.3112 0.3112 0.3019 0.2821 0.2519 0.2424 0.2424
0.1995 0.1995 0.1730 0.1639 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.94689544
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403521.63503257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89718355
PAW double counting = 61493.88926215 -59872.14499708
entropy T*S EENTRO = -0.00113047
eigenvalues EBANDS = -2326.17027364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63031400 eV
energy without entropy = -415.62918353 energy(sigma->0) = -415.62993718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12203
total energy-change (2. order) :-0.1749445E+00 (-0.1108701E-02)
number of electron 674.0000009 magnetization 2.0617851
augmentation part 200.1800562 magnetization 1.7876187
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.417777 electrons x Angstroem
Tr[quadrupol] -14420.283491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005106 eV
added-field ion interaction -24.723958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74488E-01 rms(broyden)= 0.74484E-01
rms(prec ) = 0.77785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
23.2608 3.0527 3.0527 2.2041 1.9078 1.9078 1.4929 1.4929 1.1450 1.1450
0.8289 0.8289 0.7777 0.7777 0.5630 0.5630 0.6262 0.6262 0.5605 0.1199
0.3976 0.3524 0.3524 0.3120 0.3120 0.2955 0.2848 0.2848 0.2519 0.2421
0.2460 0.1995 0.1995 0.1730 0.1639 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.92323956
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403485.89637698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57094907
PAW double counting = 61502.25116450 -59880.59720420
entropy T*S EENTRO = -0.00098173
eigenvalues EBANDS = -2365.64382734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80525850 eV
energy without entropy = -415.80427677 energy(sigma->0) = -415.80493126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) :-0.8031140E-01 (-0.6615085E-03)
number of electron 674.0000009 magnetization 1.6374606
augmentation part 200.1974706 magnetization 1.3388002
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.356061 electrons x Angstroem
Tr[quadrupol] -14419.155066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003709 eV
added-field ion interaction -20.009245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67323E-01 rms(broyden)= 0.67322E-01
rms(prec ) = 0.74238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
23.3891 3.4083 3.4083 2.2146 1.9368 1.9368 1.4648 1.4648 1.2801 1.2801
0.9362 0.9362 0.7188 0.7188 0.5630 0.5630 0.6728 0.6728 0.5653 0.5653
0.1199 0.4053 0.3562 0.3562 0.3341 0.3147 0.3147 0.2877 0.1995 0.1995
0.2675 0.2515 0.2427 0.2404 0.1730 0.1639 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.63934961
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403453.91931273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38900124
PAW double counting = 61504.94851846 -59883.27425790
entropy T*S EENTRO = -0.00053758
eigenvalues EBANDS = -2402.25610961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88556990 eV
energy without entropy = -415.88503232 energy(sigma->0) = -415.88539071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.3311794E-01 (-0.5979001E-03)
number of electron 674.0000009 magnetization 1.1964797
augmentation part 200.2118721 magnetization 0.9539367
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.296924 electrons x Angstroem
Tr[quadrupol] -14418.238513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002579 eV
added-field ion interaction -15.800050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53505E-01 rms(broyden)= 0.53503E-01
rms(prec ) = 0.55513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.4266 3.8133 3.8133 1.9524 1.9524 2.0103 2.0103 1.4079 1.4079 1.0477
1.0477 0.9171 0.7369 0.7369 0.5630 0.5630 0.7172 0.6654 0.6654 0.5820
0.1199 0.3866 0.3649 0.3649 0.3570 0.3151 0.3151 0.2973 0.2841 0.1995
0.1995 0.2514 0.2435 0.2414 0.2312 0.1730 0.1639 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84967433
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403427.16197037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27702696
PAW double counting = 61511.20467821 -59889.53941189
entropy T*S EENTRO = -0.00073179
eigenvalues EBANDS = -2433.13573192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91868785 eV
energy without entropy = -415.91795606 energy(sigma->0) = -415.91844392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.8591609E-01 (-0.6230788E-03)
number of electron 674.0000009 magnetization 0.9225550
augmentation part 200.2273498 magnetization 0.7433630
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.238918 electrons x Angstroem
Tr[quadrupol] -14417.297902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001670 eV
added-field ion interaction -12.000592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53209E-01 rms(broyden)= 0.53207E-01
rms(prec ) = 0.57300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
23.4676 4.7636 3.3803 2.1976 2.1976 1.9568 1.9568 1.3865 1.3865 1.1472
1.1472 0.7501 0.7501 0.7978 0.7978 0.5630 0.5630 0.6346 0.6346 0.5998
0.4434 0.4434 0.1199 0.3554 0.3554 0.3219 0.3151 0.3151 0.2875 0.2685
0.2517 0.2426 0.2412 0.1995 0.1995 0.1730 0.1639 0.1663 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65004183
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403400.90709860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10849831
PAW double counting = 61524.77788936 -59903.21255398
entropy T*S EENTRO = -0.00160649
eigenvalues EBANDS = -2463.00755297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00460394 eV
energy without entropy = -416.00299745 energy(sigma->0) = -416.00406844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.6433149E-01 (-0.3325417E-03)
number of electron 674.0000009 magnetization 0.5321721
augmentation part 200.2367886 magnetization 0.3994824
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.209057 electrons x Angstroem
Tr[quadrupol] -14416.697083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001279 eV
added-field ion interaction -9.876938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51802E-01 rms(broyden)= 0.51801E-01
rms(prec ) = 0.54979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
23.7703 6.6494 2.5492 2.5492 2.4357 1.9575 1.9575 1.4125 1.4125 1.1990
1.1990 0.8657 0.8657 0.7669 0.7669 0.5630 0.5630 0.6397 0.6397 0.6497
0.5098 0.4466 0.1199 0.3607 0.3607 0.3635 0.3137 0.3137 0.3073 0.2866
0.1995 0.1995 0.2554 0.2512 0.2411 0.2429 0.1730 0.1639 0.1663 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.77408749
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403384.71774498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99521493
PAW double counting = 61535.92017564 -59914.45674563
entropy T*S EENTRO = -0.00200049
eigenvalues EBANDS = -2481.16970101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06893543 eV
energy without entropy = -416.06693494 energy(sigma->0) = -416.06826860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.7901199E-01 (-0.5659780E-03)
number of electron 674.0000009 magnetization 0.1467690
augmentation part 200.2418359 magnetization 0.0823462
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.190040 electrons x Angstroem
Tr[quadrupol] -14416.050937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction -8.411478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41752E-01 rms(broyden)= 0.41751E-01
rms(prec ) = 0.44602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
24.2847 7.1892 2.8358 2.8358 2.2380 1.9575 1.9575 1.4528 1.4528 1.2177
1.2177 0.9399 0.9399 0.7599 0.7599 0.5630 0.5630 0.6773 0.6773 0.6130
0.6130 0.4641 0.4391 0.1199 0.3633 0.3633 0.3331 0.3165 0.3165 0.2998
0.2858 0.1995 0.1995 0.2521 0.2496 0.2417 0.2427 0.1730 0.1639 0.1663
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23976927
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403369.34210415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89627577
PAW double counting = 61539.49288354 -59918.03390004
entropy T*S EENTRO = -0.00206562
eigenvalues EBANDS = -2497.98658480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14794742 eV
energy without entropy = -416.14588179 energy(sigma->0) = -416.14725888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) :-0.4021638E-01 (-0.3518553E-03)
number of electron 674.0000009 magnetization -0.1311826
augmentation part 200.2373735 magnetization -0.1195751
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.201336 electrons x Angstroem
Tr[quadrupol] -14416.018398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -8.310763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26503E-01 rms(broyden)= 0.26502E-01
rms(prec ) = 0.28446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
24.5277 7.4479 3.0030 3.0030 1.9578 1.9578 2.0071 1.7200 1.4574 1.4574
1.1680 0.9853 0.9853 0.7532 0.7532 0.5630 0.5630 0.7255 0.7255 0.6247
0.6247 0.4659 0.4659 0.1199 0.4139 0.3555 0.3555 0.3178 0.3154 0.3154
0.2934 0.2838 0.1995 0.1995 0.2520 0.2480 0.2414 0.2430 0.1730 0.1639
0.1663 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34035460
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403369.78501294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88174821
PAW double counting = 61533.71801260 -59912.19366451
entropy T*S EENTRO = -0.00182006
eigenvalues EBANDS = -2497.73556031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18816380 eV
energy without entropy = -416.18634374 energy(sigma->0) = -416.18755711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.3491697E-01 (-0.3355195E-03)
number of electron 674.0000009 magnetization -0.1526612
augmentation part 200.2263511 magnetization -0.0843950
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.219149 electrons x Angstroem
Tr[quadrupol] -14416.082462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001405 eV
added-field ion interaction -9.046026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19264E-01 rms(broyden)= 0.19263E-01
rms(prec ) = 0.20614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
24.5324 8.1381 3.0212 3.0212 2.2725 2.2725 1.9582 1.9582 1.4386 1.4386
1.2104 1.0155 1.0155 0.7573 0.7573 0.7765 0.7765 0.5630 0.5630 0.6252
0.6252 0.5586 0.5044 0.4432 0.1199 0.3642 0.3642 0.3355 0.3221 0.3135
0.3135 0.2882 0.2774 0.1995 0.1995 0.2519 0.2470 0.2414 0.2428 0.1730
0.1639 0.1663 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60487292
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403374.17651195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88333820
PAW double counting = 61528.59446698 -59907.00251913
entropy T*S EENTRO = -0.00171832
eigenvalues EBANDS = -2492.71278808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22308077 eV
energy without entropy = -416.22136245 energy(sigma->0) = -416.22250800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.4853288E-01 (-0.2204565E-03)
number of electron 674.0000009 magnetization -0.2002205
augmentation part 200.2152378 magnetization -0.1314517
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.230493 electrons x Angstroem
Tr[quadrupol] -14416.099085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001554 eV
added-field ion interaction -8.826579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14889E-01 rms(broyden)= 0.14888E-01
rms(prec ) = 0.15851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
24.7637 9.0239 3.1509 3.1509 2.3645 2.3645 1.9575 1.9575 1.4271 1.4271
1.3384 1.0282 1.0282 0.8262 0.8262 0.7606 0.7606 0.5630 0.5630 0.6395
0.6395 0.6010 0.5214 0.4620 0.4620 0.1199 0.3607 0.3607 0.3393 0.3145
0.3145 0.3100 0.2879 0.1995 0.1995 0.2752 0.2518 0.2415 0.2427 0.2467
0.1730 0.1639 0.1663 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82417057
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403376.56729664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85881171
PAW double counting = 61528.26610846 -59906.64039922
entropy T*S EENTRO = -0.00181082
eigenvalues EBANDS = -2490.59897633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27161365 eV
energy without entropy = -416.26980283 energy(sigma->0) = -416.27101004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.3750559E-01 (-0.1103377E-03)
number of electron 674.0000009 magnetization -0.2216920
augmentation part 200.2121047 magnetization -0.1504785
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.239538 electrons x Angstroem
Tr[quadrupol] -14416.092836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001679 eV
added-field ion interaction -9.172951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13797E-01 rms(broyden)= 0.13797E-01
rms(prec ) = 0.14442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
24.8563 9.6987 2.7650 2.3331 2.3331 1.8779 1.8779 1.9847 1.2927 1.2927
1.2470 0.8033 0.8033 0.6867 0.6867 0.6991 0.6354 0.6354 0.5869 0.0993
0.4580 0.4027 0.4027 0.3474 0.3474 0.3186 0.3186 0.1729 0.1639 0.1668
0.1674 0.1993 0.1993 0.3006 0.2861 0.2716 0.2531 0.2465 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47767438
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403377.68023200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82912130
PAW double counting = 61527.08290160 -59905.45252432
entropy T*S EENTRO = -0.00176039
eigenvalues EBANDS = -2489.15207842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30911924 eV
energy without entropy = -416.30735885 energy(sigma->0) = -416.30853245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.4193131E-01 (-0.8293562E-04)
number of electron 674.0000009 magnetization -0.1137325
augmentation part 200.2106355 magnetization -0.0463929
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.253450 electrons x Angstroem
Tr[quadrupol] -14416.193111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001879 eV
added-field ion interaction -8.949501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12156E-01 rms(broyden)= 0.12156E-01
rms(prec ) = 0.12644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
24.7361 10.4964 2.7692 2.3791 2.3791 1.8655 1.8655 2.0154 1.5361 1.3132
1.3132 0.8015 0.8015 0.6998 0.6998 0.7055 0.6601 0.6601 0.5815 0.5815
0.0967 0.4244 0.4069 0.4069 0.1729 0.1639 0.1674 0.1668 0.1994 0.1994
0.3552 0.3215 0.3215 0.3152 0.2894 0.2815 0.2642 0.2529 0.2463 0.2417
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70092326
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403380.31874930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79816462
PAW double counting = 61525.04563714 -59903.41572969
entropy T*S EENTRO = -0.00178260
eigenvalues EBANDS = -2486.74729260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35105055 eV
energy without entropy = -416.34926795 energy(sigma->0) = -416.35045635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.3390624E-01 (-0.3997336E-04)
number of electron 674.0000009 magnetization -0.0094007
augmentation part 200.2100549 magnetization 0.0299620
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.259257 electrons x Angstroem
Tr[quadrupol] -14415.785931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction -16.889839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78131E-02 rms(broyden)= 0.78126E-02
rms(prec ) = 0.88828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
24.6384 11.0489 2.7592 2.3792 2.3792 1.8747 1.8747 2.2976 1.7279 1.3371
1.3371 0.8088 0.8088 0.6732 0.6732 0.7448 0.7448 0.6927 0.6174 0.6174
0.4589 0.1012 0.4058 0.4058 0.3531 0.3531 0.3198 0.3198 0.3120 0.1639
0.1728 0.1669 0.1674 0.1995 0.1995 0.2866 0.2771 0.2530 0.2530 0.2460
0.2411 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76049780
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403380.87207898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76792888
PAW double counting = 61524.93870928 -59903.31522549
entropy T*S EENTRO = -0.00187243
eigenvalues EBANDS = -2478.25069447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38495679 eV
energy without entropy = -416.38308436 energy(sigma->0) = -416.38433265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2579819E-01 (-0.3061400E-04)
number of electron 674.0000009 magnetization 0.0152733
augmentation part 200.2090748 magnetization 0.0277115
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.267999 electrons x Angstroem
Tr[quadrupol] -14415.728272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002101 eV
added-field ion interaction -19.058565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65149E-02 rms(broyden)= 0.65144E-02
rms(prec ) = 0.90270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
24.5610 11.3735 2.8197 2.6825 2.4531 2.4531 1.8795 1.8795 1.7332 1.3717
1.3717 0.8912 0.8912 0.8164 0.8164 0.6654 0.6654 0.6867 0.6340 0.6340
0.5461 0.1044 0.4212 0.4212 0.3891 0.3626 0.3210 0.3210 0.3257 0.1729
0.1640 0.1671 0.1676 0.1996 0.1996 0.3018 0.2852 0.2752 0.2529 0.2470
0.2470 0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59163772
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403382.35189595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74753689
PAW double counting = 61524.66645552 -59903.05043518
entropy T*S EENTRO = -0.00196461
eigenvalues EBANDS = -2474.59986799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41075498 eV
energy without entropy = -416.40879038 energy(sigma->0) = -416.41010012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.1001855E-01 (-0.1186392E-04)
number of electron 674.0000009 magnetization 0.0044072
augmentation part 200.2085258 magnetization 0.0067268
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.275108 electrons x Angstroem
Tr[quadrupol] -14415.827837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002214 eV
added-field ion interaction -18.743269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44563E-02 rms(broyden)= 0.44559E-02
rms(prec ) = 0.59611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
24.4381 11.7329 3.2567 2.5677 2.5677 2.6997 1.8807 1.8807 1.6810 1.3383
1.3383 1.4104 0.8224 0.8224 0.6732 0.6732 0.8281 0.7052 0.6549 0.6549
0.5537 0.5070 0.1025 0.4198 0.3807 0.3600 0.3600 0.1729 0.1641 0.1671
0.1675 0.1996 0.1996 0.3287 0.3120 0.3120 0.3010 0.2851 0.2745 0.2528
0.2467 0.2452 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.90682074
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403384.14088784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74131539
PAW double counting = 61523.55514010 -59901.94020817
entropy T*S EENTRO = -0.00199090
eigenvalues EBANDS = -2473.12874148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42077354 eV
energy without entropy = -416.41878264 energy(sigma->0) = -416.42010990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9231
total energy-change (2. order) :-0.4078757E-02 (-0.8843708E-05)
number of electron 674.0000009 magnetization 0.0090774
augmentation part 200.2084176 magnetization 0.0099272
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.281967 electrons x Angstroem
Tr[quadrupol] -14415.978438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002326 eV
added-field ion interaction -17.528054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28009E-02 rms(broyden)= 0.28005E-02
rms(prec ) = 0.32126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
16.0276 9.7524 3.3781 2.5043 2.0417 2.0417 1.6756 1.6756 1.4842 1.4842
1.1021 0.9009 0.9009 0.6870 0.6410 0.6410 0.5959 0.5959 0.5557 0.5557
0.0752 0.3992 0.3586 0.3586 0.1640 0.1673 0.1668 0.1727 0.2018 0.2259
0.3128 0.3128 0.3030 0.2947 0.2885 0.2728 0.2511 0.2468 0.2437 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.12192324
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403385.91251173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74023198
PAW double counting = 61521.99353021 -59900.37456057
entropy T*S EENTRO = -0.00199048
eigenvalues EBANDS = -2472.57925357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42485230 eV
energy without entropy = -416.42286182 energy(sigma->0) = -416.42418880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6950
total energy-change (2. order) : 0.7023373E-03 (-0.2087871E-05)
number of electron 674.0000009 magnetization 0.0040564
augmentation part 200.2092338 magnetization 0.0054257
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.282678 electrons x Angstroem
Tr[quadrupol] -14416.035291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002338 eV
added-field ion interaction -16.728816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20090E-02 rms(broyden)= 0.20086E-02
rms(prec ) = 0.23590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
16.0162 10.3239 3.6973 2.3937 2.0831 2.0831 1.6951 1.6951 1.6051 1.6051
1.0507 1.0507 0.7957 0.7957 0.6509 0.6509 0.5988 0.5988 0.5565 0.5565
0.0692 0.5495 0.3790 0.3790 0.1640 0.1673 0.1666 0.1727 0.2018 0.3346
0.3129 0.3129 0.2256 0.2910 0.2910 0.2802 0.2715 0.2508 0.2467 0.2427
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.92114964
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403386.25399333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74275137
PAW double counting = 61522.07698488 -59900.45766308
entropy T*S EENTRO = -0.00195170
eigenvalues EBANDS = -2473.03920636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42414996 eV
energy without entropy = -416.42219825 energy(sigma->0) = -416.42349939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7354
total energy-change (2. order) :-0.1393308E-02 (-0.2428037E-05)
number of electron 674.0000009 magnetization -0.0213950
augmentation part 200.2091430 magnetization -0.0199503
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.285655 electrons x Angstroem
Tr[quadrupol] -14416.054287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002387 eV
added-field ion interaction -16.905007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20546E-02 rms(broyden)= 0.20543E-02
rms(prec ) = 0.28199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
16.2463 10.3226 3.8676 2.3995 1.7988 1.7988 2.0875 2.0875 1.8807 1.5741
1.1444 1.1444 0.8597 0.8597 0.6729 0.6476 0.6476 0.5950 0.5950 0.5580
0.5580 0.0697 0.4031 0.3732 0.3732 0.1727 0.1640 0.1673 0.1666 0.2013
0.3254 0.3144 0.3074 0.2235 0.2911 0.2806 0.2701 0.2701 0.2507 0.2467
0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.74490972
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403386.80581170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74199166
PAW double counting = 61521.86385635 -59900.24378499
entropy T*S EENTRO = -0.00195905
eigenvalues EBANDS = -2472.31252387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42554327 eV
energy without entropy = -416.42358421 energy(sigma->0) = -416.42489025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7490
total energy-change (2. order) :-0.1179124E-02 (-0.2952955E-05)
number of electron 674.0000009 magnetization -0.0127903
augmentation part 200.2093096 magnetization -0.0069605
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.288459 electrons x Angstroem
Tr[quadrupol] -14416.084673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction -17.070946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17708E-02 rms(broyden)= 0.17705E-02
rms(prec ) = 0.21307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
16.2333 10.7281 4.0082 2.4414 1.6892 1.6892 2.1012 2.1012 2.0548 1.4215
1.4215 1.3316 0.8243 0.8243 0.7366 0.6889 0.6889 0.5912 0.5912 0.5559
0.5559 0.5195 0.0683 0.3766 0.3766 0.3561 0.1727 0.1640 0.1673 0.1665
0.2014 0.3151 0.3115 0.2236 0.2984 0.2838 0.2838 0.2794 0.2727 0.2509
0.2467 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57892369
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403387.49744881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74115820
PAW double counting = 61521.76298134 -59900.14314456
entropy T*S EENTRO = -0.00196352
eigenvalues EBANDS = -2471.45500736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42672239 eV
energy without entropy = -416.42475887 energy(sigma->0) = -416.42606788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6746
total energy-change (2. order) :-0.3951205E-03 (-0.1071667E-05)
number of electron 674.0000009 magnetization 0.0061363
augmentation part 200.2091695 magnetization 0.0099913
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.290067 electrons x Angstroem
Tr[quadrupol] -14416.104801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002462 eV
added-field ion interaction -17.166122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10921E-02 rms(broyden)= 0.10916E-02
rms(prec ) = 0.12862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
16.5232 11.2717 4.2786 2.4536 2.0922 2.0922 2.1615 1.5816 1.5816 1.7277
1.7277 1.1573 0.9657 0.8151 0.8151 0.6662 0.6662 0.5977 0.5977 0.6039
0.5528 0.5528 0.0663 0.3990 0.3763 0.3763 0.1727 0.1673 0.1664 0.1640
0.2015 0.3229 0.2249 0.3091 0.3091 0.2902 0.2902 0.2870 0.2743 0.2603
0.2509 0.2467 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48371990
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403388.02935933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74186054
PAW double counting = 61521.85810466 -59900.23772566
entropy T*S EENTRO = -0.00196563
eigenvalues EBANDS = -2470.82953060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42711751 eV
energy without entropy = -416.42515188 energy(sigma->0) = -416.42646230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6563
total energy-change (2. order) :-0.1557909E-03 (-0.6718746E-06)
number of electron 674.0000009 magnetization 0.0030263
augmentation part 200.2089359 magnetization 0.0027431
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.291606 electrons x Angstroem
Tr[quadrupol] -14416.078764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002488 eV
added-field ion interaction -18.127245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77475E-03 rms(broyden)= 0.77409E-03
rms(prec ) = 0.99794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
12.8462 9.8243 4.2186 2.3224 2.2129 2.2129 1.5574 1.5574 1.7736 1.3808
1.3808 0.8153 0.8153 0.7660 0.6675 0.6675 0.6497 0.5489 0.5489 0.0798
0.4138 0.4138 0.3837 0.3777 0.1727 0.1638 0.1671 0.1664 0.3211 0.3077
0.2285 0.2882 0.2882 0.2848 0.2748 0.2664 0.2426 0.2426 0.2500 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.52257068
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403388.54467643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74316526
PAW double counting = 61521.90739569 -59900.28569447
entropy T*S EENTRO = -0.00196829
eigenvalues EBANDS = -2469.35584435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42727330 eV
energy without entropy = -416.42530501 energy(sigma->0) = -416.42661720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4378
total energy-change (2. order) :-0.6610950E-04 (-0.1924903E-06)
number of electron 674.0000009 magnetization 0.0001078
augmentation part 200.2089523 magnetization 0.0001966
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.292445 electrons x Angstroem
Tr[quadrupol] -14416.091358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002502 eV
added-field ion interaction -18.179350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49438E-03 rms(broyden)= 0.49337E-03
rms(prec ) = 0.66024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
12.8538 9.8995 4.3040 2.3050 2.3050 2.3122 1.5598 1.5598 1.7705 1.5151
1.5151 0.8139 0.8139 0.7672 0.6534 0.6534 0.6721 0.6309 0.5392 0.5392
0.0798 0.4088 0.4088 0.3810 0.3601 0.1727 0.1638 0.1671 0.1664 0.3179
0.3047 0.2292 0.2928 0.2866 0.2814 0.2743 0.2644 0.2480 0.2426 0.2426
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.47045147
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403388.85230005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74371156
PAW double counting = 61521.78879272 -59900.16650026
entropy T*S EENTRO = -0.00196863
eigenvalues EBANDS = -2468.99730482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42733941 eV
energy without entropy = -416.42537078 energy(sigma->0) = -416.42668320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3796
total energy-change (2. order) :-0.1362773E-03 (-0.1070988E-06)
number of electron 674.0000009 magnetization -0.0033959
augmentation part 200.2089320 magnetization -0.0028788
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.293173 electrons x Angstroem
Tr[quadrupol] -14416.055570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002514 eV
added-field ion interaction -19.099327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48881E-03 rms(broyden)= 0.48779E-03
rms(prec ) = 0.68218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
12.9131 9.9705 4.6386 2.4158 2.4158 2.3035 1.5517 1.5517 1.6786 1.6786
1.6785 0.8605 0.8605 0.8757 0.7667 0.6602 0.6602 0.6526 0.5495 0.5495
0.0802 0.4321 0.4070 0.3822 0.3822 0.3458 0.1727 0.1638 0.1671 0.1666
0.3212 0.3054 0.2929 0.2301 0.2817 0.2730 0.2730 0.2647 0.2481 0.2424
0.2424 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.55046242
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.05143466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74380400
PAW double counting = 61521.74117704 -59900.11844428
entropy T*S EENTRO = -0.00197060
eigenvalues EBANDS = -2467.87884822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42747569 eV
energy without entropy = -416.42550508 energy(sigma->0) = -416.42681882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.1379225E-03 (-0.3113357E-06)
number of electron 674.0000009 magnetization -0.0033814
augmentation part 200.2090108 magnetization -0.0024844
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.292254 electrons x Angstroem
Tr[quadrupol] -14416.690713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002499 eV
added-field ion interaction -6.831801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15049E-02 rms(broyden)= 0.15045E-02
rms(prec ) = 0.22066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
12.9921 10.2339 4.6975 2.4747 2.4747 2.3164 1.5620 1.5620 1.7774 1.7774
1.6977 0.9759 0.8592 0.8592 0.7714 0.7714 0.6799 0.6041 0.6041 0.6138
0.0451 0.5042 0.4372 0.3951 0.3951 0.1727 0.1638 0.1671 0.1665 0.3443
0.3443 0.3206 0.3041 0.2929 0.2299 0.2819 0.2711 0.2621 0.2621 0.2400
0.2479 0.2436 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.81800341
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.40993087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74407145
PAW double counting = 61521.66299396 -59900.04031769
entropy T*S EENTRO = -0.00196630
eigenvalues EBANDS = -2479.78824619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42761361 eV
energy without entropy = -416.42564731 energy(sigma->0) = -416.42695818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.3443128E-04 (-0.2862035E-07)
number of electron 674.0000009 magnetization -0.0022021
augmentation part 200.2090113 magnetization -0.0013454
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.292141 electrons x Angstroem
Tr[quadrupol] -14416.958190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002497 eV
added-field ion interaction -1.599335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10270E-02 rms(broyden)= 0.10265E-02
rms(prec ) = 0.15174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
13.0409 10.5413 4.7303 2.5735 2.5735 2.3408 1.5422 1.5422 1.8233 1.8233
1.7431 1.1398 0.8321 0.8321 0.8032 0.8032 0.6313 0.6313 0.6578 0.0450
0.6044 0.5488 0.4957 0.4299 0.3952 0.3952 0.1727 0.1638 0.1671 0.1664
0.3425 0.3425 0.3202 0.2284 0.3038 0.2927 0.2819 0.2710 0.2616 0.2616
0.2400 0.2477 0.2433 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05047138
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.44344624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74400852
PAW double counting = 61521.62651746 -59900.00356664
entropy T*S EENTRO = -0.00196762
eigenvalues EBANDS = -2484.98744351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42764804 eV
energy without entropy = -416.42568042 energy(sigma->0) = -416.42699217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.3353792E-04 (-0.3245089E-07)
number of electron 674.0000009 magnetization -0.0019676
augmentation part 200.2089767 magnetization -0.0014009
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.292825 electrons x Angstroem
Tr[quadrupol] -14417.094506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction 1.017960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24884E-03 rms(broyden)= 0.24667E-03
rms(prec ) = 0.27339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
11.2711 7.1552 4.6681 2.7152 2.7152 1.9509 1.9509 1.6270 1.6270 0.8292
0.8292 0.9410 0.7867 0.7867 0.7959 0.7048 0.7048 0.0152 0.5977 0.5683
0.4918 0.4346 0.4346 0.3822 0.3685 0.1642 0.1664 0.1671 0.1979 0.3294
0.3103 0.3036 0.2889 0.2818 0.2714 0.2426 0.2426 0.2401 0.2480 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66775500
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.49224950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74398828
PAW double counting = 61521.62458878 -59900.00169720
entropy T*S EENTRO = -0.00197022
eigenvalues EBANDS = -2487.55587532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42768158 eV
energy without entropy = -416.42571136 energy(sigma->0) = -416.42702484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.3146847E-04 (-0.6519031E-07)
number of electron 674.0000009 magnetization 0.0002779
augmentation part 200.2089592 magnetization 0.0008059
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.293383 electrons x Angstroem
Tr[quadrupol] -14417.142192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002518 eV
added-field ion interaction 1.895241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42020E-03 rms(broyden)= 0.41900E-03
rms(prec ) = 0.59868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
11.2731 7.2651 4.8287 2.7653 2.7653 1.8612 1.8612 1.7141 1.7141 0.8885
0.8885 0.9422 0.9422 0.7498 0.7498 0.0116 0.7452 0.7187 0.6254 0.6254
0.5453 0.5089 0.4223 0.4223 0.3810 0.3671 0.1642 0.1664 0.1671 0.1977
0.3206 0.3085 0.3019 0.2878 0.2814 0.2714 0.2378 0.2522 0.2459 0.2459
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54502648
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.54079813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74396292
PAW double counting = 61521.63901733 -59900.01632826
entropy T*S EENTRO = -0.00197061
eigenvalues EBANDS = -2488.38440138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42771305 eV
energy without entropy = -416.42574243 energy(sigma->0) = -416.42705618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.1602642E-04 (-0.3141715E-07)
number of electron 674.0000009 magnetization -0.0002060
augmentation part 200.2089336 magnetization -0.0001690
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.293929 electrons x Angstroem
Tr[quadrupol] -14417.146530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002527 eV
added-field ion interaction 1.898773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50661E-03 rms(broyden)= 0.50563E-03
rms(prec ) = 0.75027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
11.2895 7.2764 5.0496 2.8234 2.8234 1.9965 1.8645 1.8645 1.4147 1.4147
0.8972 0.8972 0.9470 0.7490 0.7490 0.7816 0.0117 0.7169 0.6587 0.6197
0.6197 0.5009 0.4218 0.4218 0.4041 0.1642 0.1664 0.1672 0.1977 0.3667
0.3584 0.3217 0.3143 0.3026 0.2881 0.2813 0.2714 0.2379 0.2513 0.2451
0.2451 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54854931
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.61808273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74410975
PAW double counting = 61521.66527218 -59900.04276718
entropy T*S EENTRO = -0.00197085
eigenvalues EBANDS = -2488.31061817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42772907 eV
energy without entropy = -416.42575822 energy(sigma->0) = -416.42707212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2518
total energy-change (2. order) :-0.1853432E-04 (-0.8846527E-08)
number of electron 674.0000009 magnetization 0.0006939
augmentation part 200.2089363 magnetization 0.0008063
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.294396 electrons x Angstroem
Tr[quadrupol] -14417.105833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002536 eV
added-field ion interaction 1.023420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43513E-03 rms(broyden)= 0.43399E-03
rms(prec ) = 0.64675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
11.2906 7.3175 5.0948 2.9078 2.9078 2.0782 1.9899 1.9899 1.2884 1.2884
1.3058 0.8963 0.8963 0.9498 0.7574 0.7574 0.0096 0.7027 0.6689 0.6689
0.5972 0.5813 0.4717 0.4174 0.4174 0.4086 0.1640 0.1664 0.1672 0.1933
0.3701 0.2374 0.2391 0.2450 0.2450 0.2513 0.3213 0.3142 0.3026 0.2889
0.2889 0.2817 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67318788
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.67751153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74416790
PAW double counting = 61521.67265570 -59900.05036304
entropy T*S EENTRO = -0.00197051
eigenvalues EBANDS = -2487.37569262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42774761 eV
energy without entropy = -416.42577710 energy(sigma->0) = -416.42709077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1119770E-04 (-0.1395444E-07)
number of electron 674.0000009 magnetization -0.0001625
augmentation part 200.2089331 magnetization -0.0002351
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.294740 electrons x Angstroem
Tr[quadrupol] -14417.064563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002541 eV
added-field ion interaction 0.145223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25077E-03 rms(broyden)= 0.24879E-03
rms(prec ) = 0.36445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
11.5843 7.5822 5.0325 3.3042 2.7760 2.0940 2.0309 2.0309 1.3832 1.3832
1.3765 0.8909 0.8909 0.9693 0.7384 0.7384 0.0034 0.7439 0.7169 0.6480
0.6024 0.6024 0.4718 0.4278 0.4159 0.4159 0.3732 0.3500 0.1640 0.1663
0.1671 0.1946 0.2043 0.3227 0.3174 0.3095 0.2815 0.2815 0.2749 0.2749
0.2384 0.2484 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79498563
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.73038907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74428397
PAW double counting = 61521.67499472 -59900.05271116
entropy T*S EENTRO = -0.00197029
eigenvalues EBANDS = -2486.44473122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42775881 eV
energy without entropy = -416.42578852 energy(sigma->0) = -416.42710204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.1463890E-04 (-0.9527040E-08)
number of electron 674.0000009 magnetization -0.0003561
augmentation part 200.2089409 magnetization -0.0002537
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.295111 electrons x Angstroem
Tr[quadrupol] -14417.022369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002548 eV
added-field ion interaction -0.735094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17197E-03 rms(broyden)= 0.16908E-03
rms(prec ) = 0.24387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
10.8961 4.8499 3.9196 3.3797 2.4298 2.1306 2.1306 1.6392 1.3958 1.3958
1.0618 0.9069 0.8574 0.0014 0.7558 0.6525 0.6525 0.7009 0.5790 0.5790
0.4913 0.4399 0.4399 0.1625 0.1664 0.1668 0.3704 0.3704 0.1988 0.3311
0.3134 0.3134 0.2828 0.2828 0.2741 0.2338 0.2566 0.2514 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91466188
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.75911689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74428986
PAW double counting = 61521.66503708 -59900.04276704
entropy T*S EENTRO = -0.00196972
eigenvalues EBANDS = -2485.53568724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42777345 eV
energy without entropy = -416.42580372 energy(sigma->0) = -416.42711687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2510
total energy-change (2. order) :-0.5613409E-05 (-0.8692327E-08)
number of electron 674.0000009 magnetization -0.0003561
augmentation part 200.2089409 magnetization -0.0002537
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.295352 electrons x Angstroem
Tr[quadrupol] -14416.979265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002552 eV
added-field ion interaction -1.616916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03283545
Ewald energy TEWEN = 353427.63714530
-Hartree energ DENC = -403389.78133098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74431779
PAW double counting = 61521.65616930 -59900.03386635
entropy T*S EENTRO = -0.00197033
eigenvalues EBANDS = -2484.63171255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42777906 eV
energy without entropy = -416.42580873 energy(sigma->0) = -416.42712228
--------------------------------------------------------------------------------------------------------
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 -73.7770 2 -73.7669 3 -73.7706 4 -73.7776 5 -73.7772
6 -73.7786 7 -73.7754 8 -73.7816 9 -73.7846 10 -73.7661
11 -73.7767 12 -73.7648 13 -73.7806 14 -73.7738 15 -73.7812
16 -73.7717 17 -74.2895 18 -74.3015 19 -74.2872 20 -74.2902
21 -74.2868 22 -74.3004 23 -74.2888 24 -74.3078 25 -74.2935
26 -74.2889 27 -74.2940 28 -74.2890 29 -74.2994 30 -74.2957
31 -74.2954 32 -74.3020 33 -74.3163 34 -74.2904 35 -74.3151
36 -74.2963 37 -74.2854 38 -74.2798 39 -74.2894 40 -74.2914
41 -74.2927 42 -74.2893 43 -74.2953 44 -74.2908 45 -74.2797
46 -74.2903 47 -74.3142 48 -74.2810 49 -73.7964 50 -73.7556
51 -73.8045 52 -73.7707 53 -73.8290 54 -73.7500 55 -73.7898
56 -73.7782 57 -73.7736 58 -73.7736 59 -73.7729 60 -73.7686
61 -73.7873 62 -73.8072 63 -73.7628 64 -73.7796 65 -39.4192
66 -40.4345 67 -39.7883 68 -40.2047 69 -76.4713 70 -76.2835
71 -76.8068 72 -76.8101 73 -95.1104
E-fermi : -0.1254 XC(G=0): -5.1470 alpha+bet : -5.3862
Fermi energy: -0.1253562202
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4826 1.00000
2 -21.3291 1.00000
3 -20.9328 1.00000
4 -20.6535 1.00000
5 -11.0442 1.00000
6 -10.0235 1.00000
7 -9.7199 1.00000
8 -8.7311 1.00000
9 -8.3614 1.00000
10 -7.8892 1.00000
11 -7.8866 1.00000
12 -7.8841 1.00000
13 -7.8828 1.00000
14 -7.8802 1.00000
15 -7.8763 1.00000
16 -7.2698 1.00000
17 -7.2047 1.00000
18 -7.1441 1.00000
19 -6.9562 1.00000
20 -6.9545 1.00000
21 -6.9515 1.00000
22 -6.8893 1.00000
23 -6.8142 1.00000
24 -6.8119 1.00000
25 -6.8109 1.00000
26 -6.8054 1.00000
27 -6.7996 1.00000
28 -6.7906 1.00000
29 -6.7902 1.00000
30 -6.7889 1.00000
31 -6.7874 1.00000
32 -6.5081 1.00000
33 -6.3519 1.00000
34 -6.3492 1.00000
35 -6.3473 1.00000
36 -6.0686 1.00000
37 -6.0548 1.00000
38 -6.0516 1.00000
39 -6.0487 1.00000
40 -6.0443 1.00000
41 -6.0430 1.00000
42 -6.0408 1.00000
43 -6.0400 1.00000
44 -6.0375 1.00000
45 -6.0370 1.00000
46 -6.0339 1.00000
47 -6.0323 1.00000
48 -6.0310 1.00000
49 -6.0268 1.00000
50 -6.0267 1.00000
51 -5.9488 1.00000
52 -5.9449 1.00000
53 -5.9401 1.00000
54 -5.8871 1.00000
55 -5.8816 1.00000
56 -5.8800 1.00000
57 -5.8778 1.00000
58 -5.8765 1.00000
59 -5.8728 1.00000
60 -5.7201 1.00000
61 -5.7037 1.00000
62 -5.6867 1.00000
63 -5.6847 1.00000
64 -5.6828 1.00000
65 -5.6763 1.00000
66 -5.5661 1.00000
67 -5.5650 1.00000
68 -5.5582 1.00000
69 -5.5563 1.00000
70 -5.5546 1.00000
71 -5.5523 1.00000
72 -5.4277 1.00000
73 -5.2379 1.00000
74 -5.2130 1.00000
75 -5.2111 1.00000
76 -5.2087 1.00000
77 -5.2071 1.00000
78 -5.2004 1.00000
79 -5.1461 1.00000
80 -5.1156 1.00000
81 -5.1028 1.00000
82 -5.0730 1.00000
83 -5.0596 1.00000
84 -5.0518 1.00000
85 -5.0448 1.00000
86 -5.0433 1.00000
87 -5.0417 1.00000
88 -5.0203 1.00000
89 -5.0100 1.00000
90 -5.0068 1.00000
91 -5.0037 1.00000
92 -5.0029 1.00000
93 -5.0014 1.00000
94 -4.9597 1.00000
95 -4.6171 1.00000
96 -4.6093 1.00000
97 -4.5982 1.00000
98 -4.5941 1.00000
99 -4.5904 1.00000
100 -4.5856 1.00000
101 -4.5520 1.00000
102 -4.5456 1.00000
103 -4.5429 1.00000
104 -4.5383 1.00000
105 -4.5366 1.00000
106 -4.5350 1.00000
107 -4.5341 1.00000
108 -4.5324 1.00000
109 -4.5311 1.00000
110 -4.5293 1.00000
111 -4.5230 1.00000
112 -4.5021 1.00000
113 -4.4145 1.00000
114 -4.4054 1.00000
115 -4.4025 1.00000
116 -4.4018 1.00000
117 -4.3994 1.00000
118 -4.3975 1.00000
119 -4.1972 1.00000
120 -4.1435 1.00000
121 -4.1188 1.00000
122 -4.1179 1.00000
123 -4.1115 1.00000
124 -4.1036 1.00000
125 -4.0996 1.00000
126 -4.0966 1.00000
127 -4.0940 1.00000
128 -4.0297 1.00000
129 -4.0281 1.00000
130 -4.0223 1.00000
131 -3.9900 1.00000
132 -3.9745 1.00000
133 -3.9660 1.00000
134 -3.9596 1.00000
135 -3.9548 1.00000
136 -3.9473 1.00000
137 -3.9439 1.00000
138 -3.9389 1.00000
139 -3.8272 1.00000
140 -3.8104 1.00000
141 -3.8088 1.00000
142 -3.8076 1.00000
143 -3.8036 1.00000
144 -3.7946 1.00000
145 -3.7902 1.00000
146 -3.7894 1.00000
147 -3.7830 1.00000
148 -3.6856 1.00000
149 -3.6783 1.00000
150 -3.6766 1.00000
151 -3.6376 1.00000
152 -3.5799 1.00000
153 -3.5780 1.00000
154 -3.5731 1.00000
155 -3.5683 1.00000
156 -3.5678 1.00000
157 -3.5492 1.00000
158 -3.4854 1.00000
159 -3.4812 1.00000
160 -3.4751 1.00000
161 -3.3412 1.00000
162 -3.3229 1.00000
163 -3.3208 1.00000
164 -3.3178 1.00000
165 -3.3146 1.00000
166 -3.3120 1.00000
167 -3.2764 1.00000
168 -3.2177 1.00000
169 -3.2172 1.00000
170 -3.2104 1.00000
171 -3.2080 1.00000
172 -3.2019 1.00000
173 -3.2003 1.00000
174 -3.1885 1.00000
175 -3.1610 1.00000
176 -3.1536 1.00000
177 -3.1468 1.00000
178 -3.1357 1.00000
179 -3.1304 1.00000
180 -3.1259 1.00000
181 -3.1240 1.00000
182 -3.1225 1.00000
183 -3.1180 1.00000
184 -3.1169 1.00000
185 -3.1134 1.00000
186 -3.1126 1.00000
187 -3.1114 1.00000
188 -3.1073 1.00000
189 -3.1031 1.00000
190 -3.1016 1.00000
191 -3.0967 1.00000
192 -3.0939 1.00000
193 -3.0926 1.00000
194 -3.0887 1.00000
195 -3.0344 1.00000
196 -2.9909 1.00000
197 -2.9836 1.00000
198 -2.9786 1.00000
199 -2.9760 1.00000
200 -2.9695 1.00000
201 -2.9351 1.00000
202 -2.9334 1.00000
203 -2.9252 1.00000
204 -2.9158 1.00000
205 -2.9113 1.00000
206 -2.9047 1.00000
207 -2.8816 1.00000
208 -2.8578 1.00000
209 -2.8345 1.00000
210 -2.8216 1.00000
211 -2.8144 1.00000
212 -2.8075 1.00000
213 -2.8016 1.00000
214 -2.7925 1.00000
215 -2.7835 1.00000
216 -2.7767 1.00000
217 -2.6195 1.00000
218 -2.5042 1.00000
219 -2.4235 1.00000
220 -2.4202 1.00000
221 -2.4128 1.00000
222 -2.4103 1.00000
223 -2.4067 1.00000
224 -2.4045 1.00000
225 -2.3577 1.00000
226 -2.3532 1.00000
227 -2.3498 1.00000
228 -2.3483 1.00000
229 -2.3447 1.00000
230 -2.3405 1.00000
231 -2.2953 1.00000
232 -2.2900 1.00000
233 -2.2834 1.00000
234 -2.2340 1.00000
235 -2.2239 1.00000
236 -2.1965 1.00000
237 -2.1494 1.00000
238 -2.1440 1.00000
239 -2.1435 1.00000
240 -2.1384 1.00000
241 -2.1367 1.00000
242 -2.1317 1.00000
243 -2.0639 1.00000
244 -2.0563 1.00000
245 -2.0537 1.00000
246 -2.0470 1.00000
247 -2.0117 1.00000
248 -1.9448 1.00000
249 -1.7747 1.00000
250 -1.7651 1.00000
251 -1.7554 1.00000
252 -1.7528 1.00000
253 -1.7522 1.00000
254 -1.7457 1.00000
255 -1.7123 1.00000
256 -1.6958 1.00000
257 -1.6785 1.00000
258 -1.6756 1.00000
259 -1.6706 1.00000
260 -1.6677 1.00000
261 -1.6663 1.00000
262 -1.6620 1.00000
263 -1.6405 1.00000
264 -1.6384 1.00000
265 -1.6359 1.00000
266 -1.6324 1.00000
267 -1.6284 1.00000
268 -1.6241 1.00000
269 -1.4693 1.00000
270 -1.4634 1.00000
271 -1.4588 1.00000
272 -1.4523 1.00000
273 -1.4509 1.00000
274 -1.4491 1.00000
275 -1.4148 1.00000
276 -1.3957 1.00000
277 -1.3919 1.00000
278 -1.3897 1.00000
279 -1.3767 1.00000
280 -1.3525 1.00000
281 -1.3471 1.00000
282 -1.3389 1.00000
283 -1.3375 1.00000
284 -1.3331 1.00000
285 -1.3147 1.00000
286 -1.3035 1.00000
287 -1.2813 1.00000
288 -1.2109 1.00000
289 -1.1898 1.00000
290 -1.1843 1.00000
291 -1.1818 1.00000
292 -1.1742 1.00000
293 -1.1693 1.00000
294 -1.1638 1.00000
295 -1.0698 1.00000
296 -1.0677 1.00000
297 -1.0641 1.00000
298 -0.8934 1.00000
299 -0.8838 1.00000
300 -0.8563 1.00000
301 -0.6652 1.00000
302 -0.6625 1.00000
303 -0.6591 1.00000
304 -0.6574 1.00000
305 -0.6541 1.00000
306 -0.6530 1.00000
307 -0.5938 1.00000
308 -0.5898 1.00000
309 -0.5107 1.00000
310 -0.4710 1.00000
311 -0.4603 1.00000
312 -0.4580 1.00000
313 -0.4552 1.00000
314 -0.4362 1.00000
315 -0.4121 1.00000
316 -0.3456 1.00000
317 -0.3276 1.00000
318 -0.3151 1.00000
319 -0.2573 1.00061
320 -0.2562 1.00068
321 -0.2543 1.00081
322 -0.1505 0.87155
323 -0.1393 0.72624
324 -0.0946 0.07365
325 -0.0937 0.06582
326 -0.0898 0.03660
327 -0.0884 0.02722
328 -0.0853 0.00946
329 -0.0816 -0.00694
330 -0.0798 -0.01319
331 -0.0779 -0.01911
332 -0.0776 -0.01982
333 -0.0691 -0.03368
334 -0.0684 -0.03421
335 -0.0621 -0.03522
336 -0.0242 -0.00742
337 -0.0238 -0.00721
338 -0.0208 -0.00588
339 0.1214 -0.00000
340 0.1370 -0.00000
341 0.1401 -0.00000
342 0.1504 -0.00000
343 0.1548 -0.00000
344 0.1551 -0.00000
345 0.1574 -0.00000
346 0.1705 -0.00000
347 0.1727 -0.00000
348 0.1770 -0.00000
349 0.1795 -0.00000
350 0.1804 -0.00000
351 0.1845 -0.00000
352 0.1891 -0.00000
353 0.2550 -0.00000
354 0.4615 -0.00000
355 0.4634 -0.00000
356 0.4645 -0.00000
357 0.4885 -0.00000
358 0.4889 -0.00000
359 0.4905 -0.00000
360 0.5490 -0.00000
361 0.6367 -0.00000
362 0.8199 -0.00000
363 0.8369 -0.00000
364 0.8623 -0.00000
365 1.9425 0.00000
366 1.9440 0.00000
367 1.9444 0.00000
368 1.9457 0.00000
369 1.9468 0.00000
370 1.9474 0.00000
371 2.2088 0.00000
372 2.2350 0.00000
373 2.2507 0.00000
374 2.2543 0.00000
375 2.2644 0.00000
376 2.2728 0.00000
377 2.2950 0.00000
378 2.3058 0.00000
379 2.3873 0.00000
380 2.4716 0.00000
381 2.4818 0.00000
382 2.4823 0.00000
383 2.4834 0.00000
384 2.4978 0.00000
385 2.5325 0.00000
386 2.6089 0.00000
387 2.6169 0.00000
388 2.6226 0.00000
389 2.9528 0.00000
390 2.9582 0.00000
391 2.9673 0.00000
392 3.5574 0.00000
393 3.5845 0.00000
394 3.5940 0.00000
395 3.6054 0.00000
396 3.6224 0.00000
397 3.6578 0.00000
398 4.4299 0.00000
399 4.4897 0.00000
400 4.5226 0.00000
401 4.5576 0.00000
402 4.5718 0.00000
403 4.6205 0.00000
404 4.7073 0.00000
405 4.8258 0.00000
406 5.2194 0.00000
407 5.3581 0.00000
408 5.4227 0.00000
409 5.4480 0.00000
410 5.4630 0.00000
411 5.4749 0.00000
412 5.4778 0.00000
413 5.5193 0.00000
414 5.5428 0.00000
415 5.8281 0.00000
416 5.8828 0.00000
417 5.9048 0.00000
418 5.9181 0.00000
419 5.9861 0.00000
420 6.0201 0.00000
421 6.0329 0.00000
422 6.0977 0.00000
423 6.1891 0.00000
424 6.2827 0.00000
425 6.3610 0.00000
426 6.4343 0.00000
427 6.4659 0.00000
428 6.4844 0.00000
429 6.4980 0.00000
430 6.6002 0.00000
431 6.6398 0.00000
432 6.7057 0.00000
433 6.7520 0.00000
434 6.7729 0.00000
435 6.7879 0.00000
436 6.9180 0.00000
437 6.9857 0.00000
438 7.1048 0.00000
439 7.1195 0.00000
440 7.2228 0.00000
441 7.2324 0.00000
442 7.2481 0.00000
443 7.2678 0.00000
444 7.3045 0.00000
445 7.3556 0.00000
446 7.4049 0.00000
447 7.4468 0.00000
448 7.4994 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4825 1.00000
2 -21.3290 1.00000
3 -20.9327 1.00000
4 -20.6534 1.00000
5 -11.0441 1.00000
6 -10.0216 1.00000
7 -9.4782 1.00000
8 -8.8008 1.00000
9 -8.7299 1.00000
10 -8.1897 1.00000
11 -8.1884 1.00000
12 -8.1217 1.00000
13 -7.4853 1.00000
14 -7.3012 1.00000
15 -7.2982 1.00000
16 -7.1755 1.00000
17 -7.1690 1.00000
18 -7.0007 1.00000
19 -6.9710 1.00000
20 -6.9640 1.00000
21 -6.9581 1.00000
22 -6.9527 1.00000
23 -6.8813 1.00000
24 -6.7840 1.00000
25 -6.7820 1.00000
26 -6.7279 1.00000
27 -6.6266 1.00000
28 -6.6257 1.00000
29 -6.5891 1.00000
30 -6.5617 1.00000
31 -6.5582 1.00000
32 -6.5164 1.00000
33 -6.4587 1.00000
34 -6.4476 1.00000
35 -6.4224 1.00000
36 -6.3443 1.00000
37 -6.3420 1.00000
38 -6.3344 1.00000
39 -6.2364 1.00000
40 -6.2271 1.00000
41 -6.2236 1.00000
42 -6.1996 1.00000
43 -6.1955 1.00000
44 -6.0910 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) -37.71190
E6 (eV) : -19.9412
E8 (eV) : -17.7707
% 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 388979.48253388301.06659************ -470.60021 -158.91852 41.56938
Hartree399272.34172398731.16942************ -300.00257 -150.99999 56.52522
E(xc) -2990.97384 -2991.33376 -3009.93995 -0.67907 -0.13189 -0.01923
Local ************************806285.87057 746.84699 302.02249 -105.44312
n-local 306.17229 304.45539 241.12750 -0.45047 1.83991 0.01983
augment 3336.17798 3336.38150 3451.40558 0.91450 -0.27290 0.00278
Kinetic 9860.09268 9852.25731 10176.41679 25.32133 3.48415 6.91977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68555 -39.61938 -26.71546 0.02342 0.01877 -0.01689
-------------------------------------------------------------------------------------
Total -67.61811 -66.02875 4.96303 1.37390 -2.95798 -0.44226
in kB -35.03004 -34.20666 2.57113 0.71176 -1.53240 -0.22912
external pressure = -22.22 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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0.943E+00 0.973E+00 0.288E+04 -.949E+00 -.958E+00 -.288E+04 0.621E-02 -.129E-01 -.103E+01 0.940E-04 -.121E-03 -.269E-02
0.256E+00 -.210E+01 0.106E+04 -.261E+00 0.211E+01 -.106E+04 0.958E-02 -.171E-01 -.372E+00 -.100E-02 -.357E-03 -.760E-02
-.225E+01 0.577E+00 0.107E+04 0.225E+01 -.547E+00 -.107E+04 -.183E-02 -.328E-01 -.427E+00 -.101E-02 -.197E-03 -.750E-02
-.272E+01 -.293E+01 0.107E+04 0.273E+01 0.295E+01 -.107E+04 -.590E-02 -.298E-01 -.377E+00 -.224E-03 -.829E-03 -.744E-02
0.387E+01 0.866E+00 0.107E+04 -.386E+01 -.829E+00 -.107E+04 -.488E-02 -.382E-01 -.329E+00 -.789E-03 -.229E-03 -.811E-02
-.214E+00 0.125E+01 0.106E+04 0.216E+00 -.126E+01 -.106E+04 0.695E-03 0.114E-01 -.388E+00 -.191E-03 -.464E-03 -.774E-02
0.331E+01 0.429E+01 0.106E+04 -.325E+01 -.428E+01 -.106E+04 -.635E-01 -.596E-02 -.423E+00 -.878E-04 -.149E-03 -.826E-02
0.502E+00 -.205E+01 0.106E+04 -.477E+00 0.206E+01 -.106E+04 -.301E-01 -.165E-01 -.360E+00 -.223E-03 -.466E-03 -.791E-02
0.106E+01 0.251E+01 0.106E+04 -.997E+00 -.250E+01 -.106E+04 -.700E-01 -.636E-02 -.444E+00 -.964E-03 0.973E-04 -.796E-02
-.351E+01 0.612E+00 0.108E+04 0.349E+01 -.571E+00 -.108E+04 0.154E-01 -.440E-01 -.386E+00 0.790E-03 0.264E-04 -.765E-02
-.417E+00 -.582E+01 0.107E+04 0.416E+00 0.581E+01 -.107E+04 0.231E-02 0.504E-02 -.348E+00 0.931E-03 -.291E-03 -.790E-02
0.182E+01 0.817E+00 0.108E+04 -.182E+01 -.818E+00 -.108E+04 0.378E-02 0.281E-02 -.328E+00 0.101E-02 -.322E-04 -.821E-02
0.273E+01 -.516E+01 0.107E+04 -.274E+01 0.515E+01 -.107E+04 0.102E-01 0.116E-01 -.354E+00 0.289E-03 0.184E-03 -.808E-02
-.304E+01 0.391E+01 0.106E+04 0.302E+01 -.391E+01 -.106E+04 0.177E-01 0.896E-02 -.399E+00 0.159E-03 0.790E-03 -.765E-02
-.243E+00 0.621E+00 0.106E+04 0.220E+00 -.640E+00 -.106E+04 0.273E-01 0.175E-01 -.421E+00 0.215E-03 0.708E-03 -.777E-02
-.833E+00 0.560E+01 0.107E+04 0.794E+00 -.561E+01 -.106E+04 0.438E-01 0.130E-01 -.412E+00 0.895E-03 0.528E-03 -.793E-02
0.428E-01 -.294E+01 0.105E+04 -.427E-01 0.285E+01 -.105E+04 0.681E-04 0.906E-01 -.502E+00 0.197E-03 0.676E-03 -.790E-02
0.987E+01 0.176E+02 -.747E+03 -.984E+01 -.177E+02 0.747E+03 -.300E-01 0.487E-02 0.281E+00 0.800E-03 -.370E-04 -.808E-02
0.153E+02 -.562E+01 -.734E+03 -.153E+02 0.562E+01 0.734E+03 0.156E-01 0.991E-02 0.378E+00 0.112E-04 0.141E-04 -.796E-02
0.999E+01 0.955E+01 -.769E+03 -.100E+02 -.955E+01 0.769E+03 0.234E-01 -.199E-02 0.372E+00 -.873E-03 -.102E-03 -.808E-02
0.200E+01 -.385E+01 -.766E+03 -.203E+01 0.382E+01 0.766E+03 0.322E-01 0.306E-01 0.412E+00 -.145E-02 -.299E-04 -.795E-02
0.239E+01 0.143E+02 -.780E+03 -.238E+01 -.144E+02 0.780E+03 -.122E-01 0.189E-01 0.376E+00 0.225E-03 0.193E-04 -.791E-02
-.432E+01 -.581E+01 -.782E+03 0.432E+01 0.580E+01 0.782E+03 0.533E-02 0.663E-02 0.403E+00 -.559E-03 -.788E-03 -.787E-02
0.285E+01 0.621E+01 -.783E+03 -.286E+01 -.624E+01 0.783E+03 0.339E-02 0.243E-01 0.386E+00 -.960E-05 -.749E-03 -.795E-02
0.679E+01 -.616E+01 -.775E+03 -.677E+01 0.622E+01 0.774E+03 -.151E-01 -.622E-01 0.405E+00 -.680E-03 0.207E-03 -.781E-02
-.166E+02 -.779E+01 -.745E+03 0.166E+02 0.777E+01 0.745E+03 -.178E-02 0.127E-01 0.366E+00 0.530E-04 -.126E-03 -.835E-02
-.851E+01 0.151E+02 -.741E+03 0.859E+01 -.152E+02 0.741E+03 -.943E-01 0.147E-01 0.408E+00 0.839E-03 0.568E-03 -.847E-02
-.126E+01 -.890E+01 -.718E+03 0.127E+01 0.891E+01 0.718E+03 -.116E-01 -.162E-01 0.272E+00 0.138E-02 -.822E-04 -.833E-02
-.103E+02 0.606E+01 -.771E+03 0.103E+02 -.615E+01 0.770E+03 -.136E-01 0.960E-01 0.431E+00 -.773E-03 0.518E-03 -.849E-02
-.639E+01 -.165E+02 -.755E+03 0.638E+01 0.166E+02 0.755E+03 0.573E-02 -.957E-01 0.473E+00 0.613E-03 -.744E-03 -.822E-02
-.160E+01 -.153E+01 -.788E+03 0.158E+01 0.153E+01 0.787E+03 0.161E-01 0.190E-03 0.368E+00 -.308E-03 0.117E-03 -.833E-02
0.412E+01 -.193E+02 -.772E+03 -.413E+01 0.193E+02 0.772E+03 0.812E-02 0.639E-01 0.251E+00 0.623E-03 0.279E-03 -.817E-02
-.354E+01 0.667E+01 -.784E+03 0.356E+01 -.667E+01 0.784E+03 -.180E-01 0.114E-02 0.377E+00 0.912E-04 0.924E-03 -.836E-02
0.168E+02 0.594E+02 -.242E+04 -.170E+02 -.601E+02 0.241E+04 0.124E+00 0.644E+00 0.181E+01 0.728E-03 0.155E-03 -.290E-02
0.267E+02 0.603E+02 -.261E+04 -.266E+02 -.605E+02 0.260E+04 -.277E-04 0.189E+00 0.948E+00 0.249E-03 -.286E-03 -.251E-02
0.691E+02 0.552E+02 -.251E+04 -.696E+02 -.560E+02 0.250E+04 0.506E+00 0.806E+00 0.221E+01 -.452E-04 -.174E-04 -.238E-02
-.119E+02 0.686E+02 -.258E+04 0.120E+02 -.687E+02 0.258E+04 -.265E-01 0.543E-01 0.868E+00 0.657E-04 0.323E-03 -.284E-02
0.226E+02 -.831E+02 -.246E+04 -.223E+02 0.839E+02 0.246E+04 -.350E+00 -.808E+00 0.211E+01 0.509E-03 -.464E-04 -.254E-02
0.107E+02 -.234E+02 -.263E+04 -.107E+02 0.235E+02 0.262E+04 0.612E-01 -.669E-01 0.856E+00 -.196E-03 0.200E-03 -.251E-02
0.509E+02 -.281E+02 -.257E+04 -.512E+02 0.283E+02 0.257E+04 0.364E+00 -.232E+00 0.116E+01 -.717E-03 0.404E-04 -.254E-02
0.832E+01 0.787E+01 -.264E+04 -.834E+01 -.784E+01 0.264E+04 0.165E-01 -.229E-01 0.947E+00 -.411E-03 -.264E-03 -.269E-02
0.122E+02 0.182E+02 -.264E+04 -.122E+02 -.184E+02 0.264E+04 0.499E-01 0.117E+00 0.943E+00 -.121E-03 -.162E-03 -.253E-02
-.165E+01 0.120E+02 -.262E+04 0.156E+01 -.120E+02 0.262E+04 0.943E-01 0.179E-01 0.964E+00 -.713E-03 0.332E-03 -.284E-02
-.275E+02 0.201E+02 -.263E+04 0.275E+02 -.201E+02 0.263E+04 0.161E-01 0.474E-01 0.914E+00 -.196E-03 0.468E-03 -.294E-02
-.822E+02 0.238E+02 -.252E+04 0.825E+02 -.240E+02 0.252E+04 -.244E+00 0.181E+00 0.792E+00 0.268E-04 0.486E-03 -.333E-02
-.123E+02 -.223E+02 -.263E+04 0.123E+02 0.224E+02 0.263E+04 -.396E-01 -.441E-01 0.918E+00 0.192E-03 -.689E-03 -.289E-02
-.434E+02 -.872E+02 -.246E+04 0.437E+02 0.875E+02 0.246E+04 -.304E+00 -.186E+00 0.135E+00 0.652E-03 -.245E-03 -.326E-02
-.631E+01 -.505E+02 -.262E+04 0.636E+01 0.506E+02 0.262E+04 -.520E-01 -.120E+00 0.891E+00 0.414E-03 -.211E-03 -.273E-02
-.360E+02 -.298E+02 -.261E+04 0.360E+02 0.299E+02 0.261E+04 -.359E-01 -.381E-01 0.910E+00 -.446E-03 -.107E-03 -.317E-02
-.387E+02 0.649E+02 -.269E+03 0.406E+02 -.685E+02 0.268E+03 -.237E+01 0.544E+01 -.642E+00 0.163E-04 -.473E-05 0.156E-03
-.445E+02 -.636E+02 -.256E+03 0.492E+02 0.703E+02 0.248E+03 -.345E+01 -.545E+01 0.597E+01 0.296E-04 0.329E-05 0.915E-04
-.373E+02 0.305E+02 -.315E+03 0.452E+02 -.343E+02 0.318E+03 -.730E+01 0.356E+01 -.281E+01 0.207E-04 -.878E-05 0.185E-03
0.191E+02 -.939E+02 -.330E+03 -.194E+02 0.103E+03 0.333E+03 0.182E+00 -.817E+01 -.264E+01 -.753E-05 0.101E-04 0.193E-03
-.318E+02 -.955E+02 -.172E+04 0.391E+01 0.988E+02 0.174E+04 0.269E+02 -.530E+01 -.199E+02 0.126E-03 0.233E-04 0.801E-03
0.167E+03 -.373E+01 -.182E+04 -.200E+03 -.192E+02 0.180E+04 0.329E+02 0.228E+02 0.210E+02 -.427E-04 -.922E-05 0.106E-02
-.215E+03 0.253E+03 -.160E+04 0.243E+03 -.285E+03 0.159E+04 -.280E+02 0.309E+02 0.172E+02 0.777E-05 -.336E-05 0.109E-02
0.255E+03 -.277E+02 -.162E+04 -.301E+03 0.356E+02 0.162E+04 0.468E+02 -.886E+01 0.247E+01 -.124E-04 -.289E-04 0.125E-02
-.131E+03 -.956E+02 -.172E+04 0.136E+03 0.102E+03 0.173E+04 -.420E+01 -.611E+01 -.886E+01 0.213E-06 -.394E-04 0.128E-02
-----------------------------------------------------------------------------------------------
-.615E+02 -.292E+02 -.121E+02 0.256E-12 -.171E-12 -.239E-10 0.615E+02 0.292E+02 0.124E+02 0.103E-03 -.879E-04 -.331E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00191 6.36624 0.01979 0.002771 -0.002450 -0.005070
9.61866 8.76665 0.01574 0.000691 -0.001891 0.004802
8.23252 6.36695 0.01921 -0.000969 -0.001914 -0.013835
6.84450 8.76724 0.02592 0.000485 -0.002193 -0.007073
12.38697 3.96472 0.02092 0.005524 -0.001602 -0.004882
11.00384 1.56242 0.03031 0.000998 -0.001575 0.002160
9.61801 3.96454 0.02239 -0.000305 -0.002645 -0.011531
2.68894 1.56531 0.02147 -0.000464 0.001377 0.003443
15.15985 8.76650 0.03060 0.004318 -0.002279 -0.002521
13.77184 6.36764 0.01648 0.003427 -0.001918 -0.002257
12.38721 8.76596 0.02244 0.003013 -0.002093 0.004194
5.45879 6.36665 0.01599 0.002384 -0.002043 -0.006421
8.23092 1.56233 0.02645 0.001437 0.001039 -0.002350
6.84676 3.96357 0.02008 -0.000697 0.000121 -0.008582
5.45995 1.56325 0.02589 0.001389 -0.001299 -0.004548
4.07332 3.96396 0.01675 0.000990 0.001489 -0.010566
12.38782 7.16138 2.31760 0.003240 -0.002985 -0.006969
11.00391 4.75791 2.31710 0.003674 -0.002651 -0.019677
9.61873 7.16437 2.31382 0.002568 -0.005180 -0.010920
13.77395 4.76050 2.30786 0.002316 -0.002082 -0.004434
11.00375 9.56081 2.32325 0.002673 0.002389 -0.005766
4.07802 2.36200 2.32027 -0.000791 0.003879 -0.012036
8.23515 9.56588 2.31457 -0.005248 -0.000612 -0.010944
12.39358 2.35816 2.32215 -0.005386 0.009123 0.003369
8.23249 4.76040 2.31103 -0.004342 -0.003341 -0.011586
6.84377 7.16157 2.31257 0.001762 -0.002666 -0.005912
5.45898 4.75910 2.30688 0.002314 0.001743 -0.014637
15.16012 7.15933 2.31618 0.000614 0.001121 -0.006502
9.61925 2.35577 2.32106 -0.003902 0.007830 -0.001683
13.77329 9.56081 2.32623 0.004248 -0.001129 -0.004403
6.84588 2.35914 2.32175 0.005158 0.005652 -0.009830
16.54732 9.55565 2.33386 0.000397 0.003094 -0.008163
5.46138 3.15322 4.57400 0.007518 0.000607 -0.007976
4.06927 5.55323 4.55333 -0.001494 0.004258 0.004439
2.68509 3.15296 4.57493 -0.003305 0.001647 -0.001836
12.38433 5.55117 4.56878 0.003504 0.001074 -0.010675
6.84612 0.75640 4.58666 0.003519 0.002731 -0.004750
11.00235 7.95749 4.58064 0.002124 0.003720 -0.012335
4.07337 0.75910 4.58216 -0.000067 -0.002422 -0.006458
13.77402 7.96219 4.57649 0.001115 0.001969 -0.004286
9.62281 5.55361 4.56418 0.000418 -0.005669 -0.018107
8.24082 3.15147 4.56997 -0.018132 0.003319 -0.013894
6.84650 5.55619 4.55391 -0.007208 -0.009534 -0.017941
11.00638 3.14598 4.57814 -0.000145 0.006598 -0.011710
8.23120 7.97263 4.56080 0.000155 0.017151 -0.030938
1.30096 0.75555 4.58628 -0.001372 0.002027 -0.010280
5.45953 7.95262 4.58825 0.002081 0.002550 -0.015575
9.61896 0.75266 4.59014 -0.004023 0.005160 -0.006504
6.84735 3.93978 6.84049 -0.043932 -0.012557 -0.108906
5.45545 1.54387 6.88572 0.007220 0.006093 -0.015030
4.05266 3.94262 6.84383 0.010177 -0.012322 -0.029511
8.23151 1.54828 6.88824 -0.000058 -0.001718 -0.029761
5.45598 6.35132 6.84397 -0.001517 0.018548 -0.041781
15.15437 8.75439 6.89186 0.000006 0.001897 -0.012453
13.75484 6.36001 6.84198 -0.000987 -0.001061 -0.002547
12.38501 8.75540 6.88660 -0.000442 0.009988 -0.013623
2.68015 1.54588 6.88569 0.005782 0.004474 -0.018864
12.37926 3.95020 6.87763 -0.000124 0.004617 -0.014497
10.99954 1.54874 6.89247 -0.002057 0.004515 -0.022590
9.62582 3.94699 6.86879 0.056934 -0.004536 -0.152615
9.61720 8.75850 6.88067 -0.004968 -0.007500 -0.017436
8.24563 6.37560 6.81644 0.024523 0.113565 -0.226160
6.84682 8.75803 6.88493 -0.000577 -0.007770 -0.016544
11.00270 6.35530 6.87777 -0.020221 -0.010984 -0.024309
8.22465 3.91588 9.50525 -0.399425 1.826445 -1.007940
8.16141 5.42902 8.73308 1.263406 1.166785 -1.576039
5.54067 4.87079 9.56393 0.607258 -0.249314 0.289615
4.71353 6.16310 9.54632 -0.121659 0.531571 0.241910
7.77838 4.86157 9.38542 -0.968894 -2.036901 1.278908
4.71039 5.24851 9.24035 -0.496954 -0.135557 -0.303721
8.59302 3.33296 10.88313 -0.742174 -0.731723 1.457033
6.35553 4.56684 11.46153 0.698445 -0.967058 0.436613
7.80406 4.37156 11.59637 0.111262 0.461004 0.294205
-----------------------------------------------------------------------------------
total drift: -0.000230 0.000269 -0.008999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1396801423 eV
energy without entropy= -454.1377098088 energy(sigma->0) = -454.13902336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 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 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
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 0.369 0.215 7.217 7.801
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.210 7.791
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.376 0.216 7.213 7.804
61 0.376 0.216 7.201 7.793
62 0.385 0.226 7.223 7.834
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 1.079 0.679 0.349 2.106
66 1.227 0.764 0.386 2.377
67 1.176 0.666 0.364 2.205
68 1.192 0.648 0.363 2.203
69 0.148 0.643 0.000 0.792
70 0.147 0.641 0.000 0.789
71 0.155 0.625 0.000 0.779
72 0.155 0.622 0.000 0.777
73 0.527 0.680 0.103 1.310
--------------------------------------------------
tot 29.50 21.58 462.43 513.51
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): 6130.933
User time (sec): 4894.005
System time (sec): 1236.929
Elapsed time (sec): 6137.012
Maximum memory used (kb): 216232.
Average memory used (kb): N/A
Minor page faults: 221596
Major page faults: 0
Voluntary context switches: 3677