iterations/neb0_image03_iter30_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:57:38
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 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 2 2.77 9 2.77 8 2.77 3 2.77 12 2.77 23 2.80 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81
32 2.81
7 0.661 0.413 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 1 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 14 2.77 4 2.77 3 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 12 2.77 13 2.77 15 2.77 16 2.77 3 2.77 25 2.80 27 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 8 2.77 13 2.77 14 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 28 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 19 2.77 25 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 39 2.77 27 2.77 33 2.77 24 2.77 35 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 45 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 44 2.77 35 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 18 2.77
29 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 27 2.77 28 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 20 2.77 31 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 47 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 31 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 22 2.77 43 2.77 37 2.77 35 2.77 27 2.77 42 2.77 34 2.77
39 2.78 49 2.78 51 2.78 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.78 36 2.78
43 2.78 53 2.78 55 2.79 51 2.80
35 0.079 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 39 2.77 33 2.77 36 2.77 46 2.77
20 2.78 44 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 17 2.77 44 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 48 2.76 30 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.77 42 2.77 25 2.77 44 2.77 36 2.77 18 2.77 38 2.78 19 2.78
45 2.78 62 2.78 64 2.79 60 2.82
42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77
33 2.77 49 2.77 60 2.82 52 2.82
43 0.329 0.578 0.158- 25 2.76 41 2.77 27 2.77 33 2.77 53 2.77 26 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 62 2.79 63 2.80 61 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 2.77 48 2.77 45 2.77 47 2.77 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 45 2.77 34 2.77 40 2.77 46 2.77
43 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 44 2.77 32 2.77 40 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.77 33 2.78 43 2.80 51 2.80 53 2.80
62 2.80
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.82
53 0.162 0.663 0.235- 68 2.69 47 2.76 63 2.76 43 2.77 54 2.78 62 2.78 34 2.78 51 2.80
49 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 59 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.76 59 2.76 49 2.76 52 2.76 64 2.77 62 2.78 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.75 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.413 0.663 0.237- 66 2.26 61 2.75 64 2.75 63 2.77 53 2.78 41 2.78 60 2.78 45 2.79
43 2.80 49 2.80
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 62 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.556 0.378 0.326- 69 1.34 71 1.43 66 1.95
66 0.452 0.574 0.309- 69 1.00 65 1.95 62 2.26
67 0.253 0.495 0.326- 70 0.98 68 1.55
68 0.113 0.635 0.324- 70 0.98 67 1.55 53 2.69
69 0.436 0.500 0.322- 66 1.00 65 1.34
70 0.157 0.537 0.315- 67 0.98 68 0.98
71 0.589 0.358 0.374- 65 1.43
72 0.335 0.477 0.396-
73 0.455 0.491 0.387-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660963690 0.663074760 0.000933610
0.411086350 0.912968260 0.000759780
0.411139610 0.663048520 0.001039820
0.161070770 0.913057280 0.000945360
0.911166860 0.412878210 0.001032330
0.911173180 0.162936080 0.001037550
0.661103830 0.413026350 0.000929870
0.160990180 0.163089360 0.000920330
0.911105030 0.913029560 0.001129740
0.910957170 0.663028480 0.000981900
0.661000940 0.912981860 0.000952260
0.161120000 0.662993250 0.001035390
0.661144600 0.162893240 0.000988820
0.411143340 0.412961960 0.001065420
0.411072460 0.162948290 0.001026420
0.161097870 0.412917850 0.000998980
0.744481630 0.746026320 0.079975110
0.744524670 0.496045240 0.080006920
0.494474830 0.746224640 0.080075890
0.994799830 0.496027870 0.080066400
0.494457290 0.996062730 0.079996630
0.244631680 0.246386100 0.080165090
0.244619770 0.996257160 0.079814990
0.994991770 0.246391300 0.080231970
0.494278830 0.496247840 0.080114520
0.244608760 0.745879100 0.080119810
0.244503120 0.496039630 0.080111200
0.994799090 0.745681880 0.080069190
0.744608130 0.246127630 0.080040970
0.744435960 0.996149220 0.080103720
0.494159600 0.246236170 0.080124200
0.994923940 0.995543880 0.080247230
0.328430640 0.329038150 0.157940530
0.077947700 0.578927170 0.157384150
0.078527800 0.328910310 0.158039500
0.827784020 0.578543750 0.157496240
0.578380050 0.079275150 0.157854720
0.578132640 0.828821470 0.157645210
0.328258480 0.078721090 0.157613990
0.827846200 0.829469390 0.157503860
0.578390090 0.578187950 0.157910170
0.578825410 0.328516260 0.157794700
0.328829330 0.578497290 0.157714550
0.827990820 0.328807630 0.157817180
0.327986120 0.829156900 0.157550370
0.077836180 0.079040240 0.157603020
0.078329330 0.828684430 0.157917210
0.827766180 0.079248300 0.157885100
0.413942310 0.409477590 0.236215970
0.412218290 0.160443160 0.236629470
0.160572960 0.411141980 0.236072760
0.662095990 0.161547510 0.237830410
0.161896210 0.662799130 0.235390380
0.910844820 0.912342460 0.236800150
0.909134250 0.662825950 0.235578200
0.661309540 0.911923460 0.236621020
0.161914260 0.160598950 0.236642160
0.910823350 0.411396680 0.236695950
0.911781410 0.161390310 0.236690320
0.662582690 0.410614610 0.237726420
0.411963400 0.911195520 0.236674140
0.412601820 0.662926290 0.236521780
0.162137210 0.912023800 0.236710500
0.661498750 0.661184880 0.236753320
0.555880830 0.378412590 0.326242170
0.451597330 0.574345440 0.308636580
0.253333760 0.495204260 0.325774470
0.112782100 0.634503900 0.324163470
0.436349120 0.500079470 0.321787050
0.157163420 0.536541020 0.314840290
0.589216380 0.358343880 0.374317520
0.335447260 0.476946830 0.396303750
0.455180950 0.491104270 0.387451190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66096369 0.66307476 0.00093361
0.41108635 0.91296826 0.00075978
0.41113961 0.66304852 0.00103982
0.16107077 0.91305728 0.00094536
0.91116686 0.41287821 0.00103233
0.91117318 0.16293608 0.00103755
0.66110383 0.41302635 0.00092987
0.16099018 0.16308936 0.00092033
0.91110503 0.91302956 0.00112974
0.91095717 0.66302848 0.00098190
0.66100094 0.91298186 0.00095226
0.16112000 0.66299325 0.00103539
0.66114460 0.16289324 0.00098882
0.41114334 0.41296196 0.00106542
0.41107246 0.16294829 0.00102642
0.16109787 0.41291785 0.00099898
0.74448163 0.74602632 0.07997511
0.74452467 0.49604524 0.08000692
0.49447483 0.74622464 0.08007589
0.99479983 0.49602787 0.08006640
0.49445729 0.99606273 0.07999663
0.24463168 0.24638610 0.08016509
0.24461977 0.99625716 0.07981499
0.99499177 0.24639130 0.08023197
0.49427883 0.49624784 0.08011452
0.24460876 0.74587910 0.08011981
0.24450312 0.49603963 0.08011120
0.99479909 0.74568188 0.08006919
0.74460813 0.24612763 0.08004097
0.74443596 0.99614922 0.08010372
0.49415960 0.24623617 0.08012420
0.99492394 0.99554388 0.08024723
0.32843064 0.32903815 0.15794053
0.07794770 0.57892717 0.15738415
0.07852780 0.32891031 0.15803950
0.82778402 0.57854375 0.15749624
0.57838005 0.07927515 0.15785472
0.57813264 0.82882147 0.15764521
0.32825848 0.07872109 0.15761399
0.82784620 0.82946939 0.15750386
0.57839009 0.57818795 0.15791017
0.57882541 0.32851626 0.15779470
0.32882933 0.57849729 0.15771455
0.82799082 0.32880763 0.15781718
0.32798612 0.82915690 0.15755037
0.07783618 0.07904024 0.15760302
0.07832933 0.82868443 0.15791721
0.82776618 0.07924830 0.15788510
0.41394231 0.40947759 0.23621597
0.41221829 0.16044316 0.23662947
0.16057296 0.41114198 0.23607276
0.66209599 0.16154751 0.23783041
0.16189621 0.66279913 0.23539038
0.91084482 0.91234246 0.23680015
0.90913425 0.66282595 0.23557820
0.66130954 0.91192346 0.23662102
0.16191426 0.16059895 0.23664216
0.91082335 0.41139668 0.23669595
0.91178141 0.16139031 0.23669032
0.66258269 0.41061461 0.23772642
0.41196340 0.91119552 0.23667414
0.41260182 0.66292629 0.23652178
0.16213721 0.91202380 0.23671050
0.66149875 0.66118488 0.23675332
0.55588083 0.37841259 0.32624217
0.45159733 0.57434544 0.30863658
0.25333376 0.49520426 0.32577447
0.11278210 0.63450390 0.32416347
0.43634912 0.50007947 0.32178705
0.15716342 0.53654102 0.31484029
0.58921638 0.35834388 0.37431752
0.33544726 0.47694683 0.39630375
0.45518095 0.49110427 0.38745119
position of ions in cartesian coordinates (Angst):
11.00375901 6.36653647 0.02712362
9.61866609 8.76589802 0.02207344
8.23383918 6.36628453 0.03020928
6.84726206 8.76675275 0.02746499
12.39078443 3.96426518 0.02999168
11.00531299 1.56443671 0.03014333
9.61918206 3.96568755 0.02701497
2.68895947 1.56590843 0.02673781
15.16266255 8.76648659 0.03282167
13.77515494 6.36609211 0.02852656
12.38951932 8.76602860 0.02766545
5.46159061 6.36575385 0.03008058
8.23303387 1.56402538 0.02872761
6.84753839 3.96506931 0.03095302
5.46081446 1.56455394 0.02981998
4.07506497 3.96464578 0.02902278
12.38955174 7.16299890 2.32346983
11.00427149 4.76279645 2.32439399
9.61885096 7.16490307 2.32639773
13.77895065 4.76262967 2.32612203
11.00362126 9.56373260 2.32409504
4.07803559 2.36568512 2.32898921
8.23477570 9.56559943 2.31881796
12.39723101 2.36573505 2.33093223
8.23094422 4.76474172 2.32752003
6.84669557 7.16158536 2.32767372
5.46055193 4.76274258 2.32742357
15.16288678 7.15969174 2.32620308
9.61979122 2.36320341 2.32538322
13.77558900 9.56456304 2.32720626
6.84369533 2.36424556 2.32780126
16.54936829 9.55875084 2.33137557
5.46528365 3.15927179 4.58855332
4.07345166 5.55859032 4.57238914
2.69392740 3.15804433 4.59142864
12.38468581 5.55490890 4.57564562
6.85189902 0.76116324 4.58606033
11.00422799 7.95795955 4.57997356
4.07575501 0.75584341 4.57906655
13.77636874 7.96418057 4.57586700
9.61770811 5.55149267 4.58767129
8.23849212 3.15426084 4.58431661
6.85256796 5.55446281 4.58198806
11.00257908 3.15705844 4.58496971
8.23273820 7.96118019 4.57721823
1.30111743 0.75890774 4.57874784
5.46219945 7.95664375 4.58787582
9.61666904 0.76090544 4.58694295
6.85925486 3.93161400 6.86264364
5.45963110 1.54050085 6.87465681
4.05940090 3.94759470 6.85848304
8.23612185 1.55110430 6.90954701
5.46912028 6.36389000 6.83865826
15.15596872 8.75988938 6.87961548
13.75382170 6.36414751 6.84411488
12.38707355 8.75586633 6.87441132
2.68539919 1.54199667 6.87502549
12.37876318 3.95004021 6.87658822
11.00348748 1.54959494 6.87642465
9.62220867 3.94253114 6.90652585
9.61856276 8.74887699 6.87595458
8.24937298 6.36511093 6.87152816
6.85335653 8.75682975 6.87701093
10.99921471 6.34839072 6.87825495
8.26070565 3.63334227 9.47812188
8.19066882 5.51459867 8.96663702
5.55382551 4.75472175 9.46453406
4.76774392 6.09221232 9.41773063
7.60992382 4.80153125 9.34868989
4.71674289 5.15161816 9.14686976
8.51904366 3.44065182 10.87482674
6.36300046 4.57942237 11.51357975
7.76895685 4.71535554 11.25639153
--------------------------------------------------------------------------------------------------------
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 4623 (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) : 0.4230566E+04 (-0.2538541E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.674405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009615 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190769
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404864.23076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05872454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00146672
eigenvalues EBANDS = 2478.99016841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.56574842 eV
energy without entropy = 4230.56428170 energy(sigma->0) = 4230.56525951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4332045E+04 (-0.3930960E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.674405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009615 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190769
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404864.23076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05872454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00048393
eigenvalues EBANDS = -1853.05308957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.47946022 eV
energy without entropy = -101.47897629 energy(sigma->0) = -101.47929891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3235726E+03 (-0.3029228E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.674405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009615 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190769
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404864.23076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05872454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00747734
eigenvalues EBANDS = -2176.63366074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.05207012 eV
energy without entropy = -425.05954746 energy(sigma->0) = -425.05456257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8599856E+01 (-0.8489251E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.674405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009615 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190769
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404864.23076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05872454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00661783
eigenvalues EBANDS = -2185.23265675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65192564 eV
energy without entropy = -433.65854347 energy(sigma->0) = -433.65413158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.3027933E+00 (-0.3017691E+00)
number of electron 674.0000009 magnetization 69.8053621
augmentation part 188.6134197 magnetization 54.3898124
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.674405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99595E+01 rms(broyden)= 0.99591E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190769
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404864.23076613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05872454
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00656756
eigenvalues EBANDS = -2185.53539977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.95471893 eV
energy without entropy = -433.96128649 energy(sigma->0) = -433.95690811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.5467782E+02 (-0.1119490E+02)
number of electron 674.0000010 magnetization 66.6071919
augmentation part 198.5866313 magnetization 48.2081676
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.249968 electrons x Angstroem
Tr[quadrupol] -14439.424546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001828 eV
added-field ion interaction 0.594863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68788E+01 rms(broyden)= 0.68786E+01
rms(prec ) = 0.71118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0443
1.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24532753
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404111.56624917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.01369128
PAW double counting = 52078.47672761 -50369.79978396
entropy T*S EENTRO = -0.00076526
eigenvalues EBANDS = -2800.87816874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.27689723 eV
energy without entropy = -379.27613197 energy(sigma->0) = -379.27664214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.1626208E+03 (-0.1928755E+02)
number of electron 674.0000010 magnetization 63.9644472
augmentation part 192.6602649 magnetization 50.4564452
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -2.792452 electrons x Angstroem
Tr[quadrupol] -14460.873709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.228129 eV
added-field ion interaction -39.972006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97464E+01 rms(broyden)= 0.97461E+01
rms(prec ) = 0.11579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
1.3714 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.45215791
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404906.25691205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40681998
PAW double counting = 57055.49894548 -55390.74165559
entropy T*S EENTRO = 0.00797168
eigenvalues EBANDS = -2071.49732433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.89767343 eV
energy without entropy = -541.90564511 energy(sigma->0) = -541.90033066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) : 0.5826456E+02 (-0.9566357E+01)
number of electron 674.0000010 magnetization 62.4983265
augmentation part 198.6190577 magnetization 48.5053326
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.882795 electrons x Angstroem
Tr[quadrupol] -14456.784497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.243129 eV
added-field ion interaction 84.271274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79049E+01 rms(broyden)= 0.79040E+01
rms(prec ) = 0.99911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
1.6191 0.4588 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.68043812
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404441.55484890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98824003
PAW double counting = 60023.74888653 -58392.38151056
entropy T*S EENTRO = -0.01742927
eigenvalues EBANDS = -2572.32921511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.63311568 eV
energy without entropy = -483.61568641 energy(sigma->0) = -483.62730592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.6389361E+02 (-0.4365780E+01)
number of electron 674.0000010 magnetization 60.2693891
augmentation part 201.1301484 magnetization 50.3714125
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.797128 electrons x Angstroem
Tr[quadrupol] -14444.668988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094486 eV
added-field ion interaction -57.896500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57019E+01 rms(broyden)= 0.57012E+01
rms(prec ) = 0.79357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
1.9738 0.7275 0.3135 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.66130711
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404228.53245673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.16912071
PAW double counting = 61117.56488429 -59498.11953532
entropy T*S EENTRO = 0.01380118
eigenvalues EBANDS = -2568.72895479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.73951006 eV
energy without entropy = -419.75331124 energy(sigma->0) = -419.74411045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) : 0.1146311E+02 (-0.4908304E+01)
number of electron 674.0000010 magnetization 57.9921110
augmentation part 200.4673297 magnetization 41.2554112
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.180821 electrons x Angstroem
Tr[quadrupol] -14460.102771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040792 eV
added-field ion interaction 48.610876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50579E+01 rms(broyden)= 0.50576E+01
rms(prec ) = 0.62674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.2296 0.8067 0.3641 0.2634 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.22237684
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404512.33876443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43004606
PAW double counting = 61957.74316600 -60343.83667151
entropy T*S EENTRO = 0.00011053
eigenvalues EBANDS = -2373.72898541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27639844 eV
energy without entropy = -408.27650897 energy(sigma->0) = -408.27643528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9647
total energy-change (2. order) : 0.2722673E+02 (-0.8439176E+00)
number of electron 674.0000010 magnetization 57.0681468
augmentation part 200.6504905 magnetization 42.3273952
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.154652 electrons x Angstroem
Tr[quadrupol] -14458.482492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000700 eV
added-field ion interaction 2.675165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33307E+01 rms(broyden)= 0.33306E+01
rms(prec ) = 0.38762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.9319 0.8149 0.8149 0.2816 0.2816 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32675767
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404564.13876361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92925975
PAW double counting = 62591.82331823 -60982.02582091
entropy T*S EENTRO = 0.01327469
eigenvalues EBANDS = -2247.21001476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04966545 eV
energy without entropy = -381.06294014 energy(sigma->0) = -381.05409035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.6366542E+01 (-0.6254233E+00)
number of electron 674.0000010 magnetization 55.9688916
augmentation part 201.0122650 magnetization 40.1283107
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.277099 electrons x Angstroem
Tr[quadrupol] -14454.333043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002246 eV
added-field ion interaction 3.139716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24963E+01 rms(broyden)= 0.24962E+01
rms(prec ) = 0.31633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.8559 0.8912 0.8912 0.4188 0.2697 0.2697 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.78976206
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404479.07438956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77190537
PAW double counting = 61931.94252804 -60312.76578183
entropy T*S EENTRO = -0.00284734
eigenvalues EBANDS = -2337.57662367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.68312343 eV
energy without entropy = -374.68027610 energy(sigma->0) = -374.68217432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.9309383E+00 (-0.3556860E+00)
number of electron 674.0000010 magnetization 54.7131186
augmentation part 200.8295008 magnetization 38.6940346
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.072825 electrons x Angstroem
Tr[quadrupol] -14453.145377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 1.259720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16380E+01 rms(broyden)= 0.16379E+01
rms(prec ) = 0.18156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
1.9322 0.9107 0.9107 0.6034 0.2729 0.2729 0.1149 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91185762
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404455.36548360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.63245190
PAW double counting = 61852.31533479 -60230.86581858
entropy T*S EENTRO = -0.00408118
eigenvalues EBANDS = -2358.60876958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.75218516 eV
energy without entropy = -373.74810398 energy(sigma->0) = -373.75082476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.1509473E+01 (-0.1560501E+00)
number of electron 674.0000010 magnetization 53.4693695
augmentation part 200.7978603 magnetization 37.2917650
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.254181 electrons x Angstroem
Tr[quadrupol] -14452.644869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001890 eV
added-field ion interaction -4.396808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12884E+01 rms(broyden)= 0.12883E+01
rms(prec ) = 0.14424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
1.9608 0.9093 0.9093 0.5400 0.2978 0.2978 0.1150 0.2344 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25359468
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404456.89800151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51979981
PAW double counting = 61999.73458452 -60379.30172383
entropy T*S EENTRO = -0.01551850
eigenvalues EBANDS = -2349.78671655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.26165789 eV
energy without entropy = -375.24613939 energy(sigma->0) = -375.25648505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) :-0.4472652E+01 (-0.1042816E+00)
number of electron 674.0000010 magnetization 51.0225156
augmentation part 200.7462729 magnetization 34.7617797
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.292068 electrons x Angstroem
Tr[quadrupol] -14453.101621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002496 eV
added-field ion interaction -5.052179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11211E+01 rms(broyden)= 0.11211E+01
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.0315 1.0537 1.0537 0.6397 0.6397 0.5772 0.2755 0.2755 0.1150 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.59761839
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404471.70503580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22250631
PAW double counting = 62048.66585430 -60428.58706210
entropy T*S EENTRO = -0.00281686
eigenvalues EBANDS = -2335.15769735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73430962 eV
energy without entropy = -379.73149276 energy(sigma->0) = -379.73337067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11423
total energy-change (2. order) :-0.6007989E+01 (-0.2473508E+00)
number of electron 674.0000010 magnetization 48.0453783
augmentation part 200.5547614 magnetization 32.5153656
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.155396 electrons x Angstroem
Tr[quadrupol] -14454.152548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction -2.224385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.12270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
2.2019 1.3632 1.3632 0.8879 0.5659 0.5659 0.2780 0.2780 0.1150 0.2420
0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42720079
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404502.17407491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.44060857
PAW double counting = 62105.07452008 -60485.42053514
entropy T*S EENTRO = -0.00060330
eigenvalues EBANDS = -2309.32173853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74229895 eV
energy without entropy = -385.74169566 energy(sigma->0) = -385.74209785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.4444736E+01 (-0.1656756E+00)
number of electron 674.0000010 magnetization 46.0187134
augmentation part 200.4073860 magnetization 30.9903180
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.062787 electrons x Angstroem
Tr[quadrupol] -14454.771233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -0.336753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95771E+00 rms(broyden)= 0.95769E+00
rms(prec ) = 0.10214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.2742 1.4390 1.4390 0.9720 0.5409 0.5409 0.5635 0.1150 0.2752 0.2752
0.1966 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31542381
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404526.57468295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.73049840
PAW double counting = 62146.12170459 -60526.71116152
entropy T*S EENTRO = -0.00536239
eigenvalues EBANDS = -2288.29577802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18703461 eV
energy without entropy = -390.18167221 energy(sigma->0) = -390.18524714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.2076622E+01 (-0.6863281E-01)
number of electron 674.0000010 magnetization 44.0113793
augmentation part 200.3250149 magnetization 29.5499301
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.100133 electrons x Angstroem
Tr[quadrupol] -14454.480151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -1.433337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83871E+00 rms(broyden)= 0.83870E+00
rms(prec ) = 0.88638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.2200 1.3509 1.2738 1.2738 0.6388 0.6388 0.5771 0.1150 0.2750 0.2750
0.3078 0.2258 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21866209
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404525.01298495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.82440914
PAW double counting = 62049.38090439 -60428.66269825
entropy T*S EENTRO = 0.00173053
eigenvalues EBANDS = -2291.24600318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.26365676 eV
energy without entropy = -392.26538729 energy(sigma->0) = -392.26423360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.2788097E+01 (-0.6150354E-01)
number of electron 674.0000010 magnetization 42.5886377
augmentation part 200.2615311 magnetization 28.6805443
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.124300 electrons x Angstroem
Tr[quadrupol] -14454.169532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -1.779264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68273E+00 rms(broyden)= 0.68272E+00
rms(prec ) = 0.75396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.0304 2.0304 1.0804 1.0804 0.7156 0.7156 0.4663 0.4663 0.1150 0.2781
0.2781 0.2613 0.1966 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87257636
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404521.40329831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.06809149
PAW double counting = 61925.52238453 -60303.10541293
entropy T*S EENTRO = 0.00011157
eigenvalues EBANDS = -2297.23852990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05175371 eV
energy without entropy = -395.05186528 energy(sigma->0) = -395.05179090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.2131435E+01 (-0.3158875E-01)
number of electron 674.0000010 magnetization 42.0040735
augmentation part 200.2183616 magnetization 28.6189382
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.093486 electrons x Angstroem
Tr[quadrupol] -14454.189343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -0.501405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61403E+00 rms(broyden)= 0.61403E+00
rms(prec ) = 0.65984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.0488 2.0488 1.0590 1.0590 0.7733 0.7733 0.4319 0.4319 0.4005 0.1150
0.2777 0.2777 0.2476 0.1951 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15063188
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404521.52227977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.50800825
PAW double counting = 61864.78644022 -60241.47279843
entropy T*S EENTRO = -0.00783116
eigenvalues EBANDS = -2299.85768361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18318912 eV
energy without entropy = -397.17535796 energy(sigma->0) = -397.18057874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.6390250E+00 (-0.6481280E-02)
number of electron 674.0000010 magnetization 39.3527104
augmentation part 200.2057065 magnetization 26.2190406
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.076947 electrons x Angstroem
Tr[quadrupol] -14454.249863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -0.183115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58986E+00 rms(broyden)= 0.58986E+00
rms(prec ) = 0.62316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
2.1976 2.1976 1.1749 1.1749 0.9666 0.9666 0.5552 0.5552 0.5767 0.1150
0.3440 0.2761 0.2761 0.2423 0.1965 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46900442
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404521.87923964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.99451305
PAW double counting = 61857.03222081 -60233.58161319
entropy T*S EENTRO = -0.01230298
eigenvalues EBANDS = -2300.07712010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.82221415 eV
energy without entropy = -397.80991117 energy(sigma->0) = -397.81811316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) :-0.2197762E+01 (-0.5387810E-01)
number of electron 674.0000010 magnetization 34.1459211
augmentation part 200.1844034 magnetization 22.0910587
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.075290 electrons x Angstroem
Tr[quadrupol] -14454.275657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -2.425540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56145E+00 rms(broyden)= 0.56144E+00
rms(prec ) = 0.60003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
3.2241 2.2126 1.4072 1.4072 0.8472 0.8472 0.6943 0.5880 0.5880 0.4358
0.1150 0.2765 0.2765 0.2949 0.2407 0.1963 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22658629
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404523.57679598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.40442456
PAW double counting = 61843.15002882 -60219.53240916
entropy T*S EENTRO = -0.02181183
eigenvalues EBANDS = -2296.90232188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.01997571 eV
energy without entropy = -399.99816388 energy(sigma->0) = -400.01270510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14092
total energy-change (2. order) :-0.3810703E+01 (-0.1665520E+00)
number of electron 674.0000010 magnetization 27.7623245
augmentation part 200.1218014 magnetization 17.6679054
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.074600 electrons x Angstroem
Tr[quadrupol] -14454.432958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -2.848470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57140E+00 rms(broyden)= 0.57139E+00
rms(prec ) = 0.64250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
4.9447 2.2011 1.4985 1.4985 0.8439 0.8439 0.7833 0.5858 0.5858 0.5273
0.1150 0.3471 0.2763 0.2763 0.2639 0.2355 0.1964 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80365935
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404521.75698506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.69694076
PAW double counting = 61769.41277942 -60145.10049399
entropy T*S EENTRO = -0.01575844
eigenvalues EBANDS = -2300.10314447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.83067894 eV
energy without entropy = -403.81492050 energy(sigma->0) = -403.82542613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14376
total energy-change (2. order) :-0.3770028E+01 (-0.1909534E+00)
number of electron 674.0000010 magnetization 23.1000907
augmentation part 199.9709126 magnetization 15.4005991
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.061585 electrons x Angstroem
Tr[quadrupol] -14454.673745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.167771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56250E+00 rms(broyden)= 0.56248E+00
rms(prec ) = 0.61956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
6.7221 2.1553 1.5599 1.5599 0.8846 0.8846 0.7276 0.5918 0.5918 0.4962
0.4962 0.1150 0.2764 0.2764 0.3162 0.2413 0.2140 0.1960 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48441049
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404515.57861968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75501015
PAW double counting = 61668.46438984 -60043.38582863
entropy T*S EENTRO = -0.02072946
eigenvalues EBANDS = -2308.55166279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60070660 eV
energy without entropy = -407.57997714 energy(sigma->0) = -407.59379678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13382
total energy-change (2. order) :-0.1959577E+01 (-0.7970849E-01)
number of electron 674.0000010 magnetization 21.9722323
augmentation part 199.9208841 magnetization 16.3940739
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059174 electrons x Angstroem
Tr[quadrupol] -14454.850021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -1.906364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52377E+00 rms(broyden)= 0.52375E+00
rms(prec ) = 0.54585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
6.9674 2.1516 1.5728 1.5728 0.8934 0.8934 0.6925 0.5910 0.5910 0.5016
0.5016 0.2765 0.2765 0.3211 0.1150 0.2418 0.2151 0.1959 0.1991 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74582603
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404506.52996681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93546440
PAW double counting = 61628.67656114 -60003.75703059
entropy T*S EENTRO = -0.03121009
eigenvalues EBANDS = -2317.83225114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56028357 eV
energy without entropy = -409.52907348 energy(sigma->0) = -409.54988021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1038757E+01 (-0.4759672E-02)
number of electron 674.0000010 magnetization 23.8993148
augmentation part 199.9131655 magnetization 18.9629505
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.067673 electrons x Angstroem
Tr[quadrupol] -14454.824741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -2.180148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52585E+00 rms(broyden)= 0.52584E+00
rms(prec ) = 0.54721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
6.8022 2.1378 1.5260 1.5260 0.7091 0.8741 0.8741 0.7557 0.5942 0.5942
0.5745 0.5745 0.1150 0.3350 0.2764 0.2764 0.2542 0.2373 0.1964 0.2112
0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47201080
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404502.51225624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86958871
PAW double counting = 61624.24455023 -59999.50858783
entropy T*S EENTRO = -0.02973288
eigenvalues EBANDS = -2321.36693639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59904011 eV
energy without entropy = -410.56930723 energy(sigma->0) = -410.58912915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) : 0.2480151E+00 (-0.7964168E-02)
number of electron 674.0000010 magnetization 27.2364234
augmentation part 199.9290528 magnetization 20.9829460
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.041392 electrons x Angstroem
Tr[quadrupol] -14454.879975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.333497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46948E+00 rms(broyden)= 0.46948E+00
rms(prec ) = 0.47975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
6.7206 1.9843 2.1145 1.4886 1.4886 0.8797 0.8797 0.7930 0.5964 0.5964
0.6369 0.6369 0.1150 0.3821 0.2763 0.2763 0.3260 0.2559 0.2391 0.1964
0.2115 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31874532
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404509.98528122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21814655
PAW double counting = 61634.01906305 -60008.94969187
entropy T*S EENTRO = -0.03045457
eigenvalues EBANDS = -2315.17387574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35102501 eV
energy without entropy = -410.32057043 energy(sigma->0) = -410.34087348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) : 0.4729729E+00 (-0.1304124E-01)
number of electron 674.0000010 magnetization 29.7181510
augmentation part 199.9226727 magnetization 21.6646241
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.023766 electrons x Angstroem
Tr[quadrupol] -14454.884638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.836563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45666E+00 rms(broyden)= 0.45665E+00
rms(prec ) = 0.46722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
6.6092 3.4869 2.1349 1.4714 1.4714 0.9182 0.9182 0.6948 0.6948 0.6880
0.6133 0.6133 0.4878 0.1150 0.3565 0.2764 0.2764 0.2943 0.2496 0.2372
0.1964 0.2112 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81571340
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404517.12420222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92261564
PAW double counting = 61673.91747783 -60048.88588171
entropy T*S EENTRO = -0.01172605
eigenvalues EBANDS = -2308.74437248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87805210 eV
energy without entropy = -409.86632605 energy(sigma->0) = -409.87414341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) : 0.1038001E+00 (-0.4927250E-02)
number of electron 674.0000010 magnetization 31.4153299
augmentation part 199.9255736 magnetization 22.4759429
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.021764 electrons x Angstroem
Tr[quadrupol] -14454.852258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.895969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50772E+00 rms(broyden)= 0.50771E+00
rms(prec ) = 0.51881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
6.5072 4.0878 2.1443 1.4658 1.4658 0.9284 0.9284 0.6904 0.6904 0.6203
0.6203 0.6719 0.5039 0.3596 0.2764 0.2764 0.1150 0.2982 0.2486 0.2371
0.1964 0.2111 0.1771 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75630930
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404518.15063464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21631690
PAW double counting = 61700.87643594 -60076.01710438
entropy T*S EENTRO = -0.00607100
eigenvalues EBANDS = -2307.68182764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77425203 eV
energy without entropy = -409.76818103 energy(sigma->0) = -409.77222837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) : 0.2550451E+00 (-0.2017395E-02)
number of electron 674.0000010 magnetization 24.2859429
augmentation part 199.9212599 magnetization 14.9001184
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.021576 electrons x Angstroem
Tr[quadrupol] -14454.879182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.952590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55289E+00 rms(broyden)= 0.55289E+00
rms(prec ) = 0.56123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
7.6857 2.0999 1.5809 1.5809 1.4881 1.4881 0.9588 0.9588 0.8136 0.8136
0.5993 0.5993 0.6680 0.5358 0.1150 0.3691 0.2764 0.2764 0.3108 0.2533
0.2381 0.1964 0.2111 0.2036 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69968934
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404520.06839936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58816702
PAW double counting = 61717.77477874 -60092.97500666
entropy T*S EENTRO = -0.00939261
eigenvalues EBANDS = -2305.76136688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51920691 eV
energy without entropy = -409.50981430 energy(sigma->0) = -409.51607604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13985
total energy-change (2. order) :-0.9562388E+00 (-0.3338031E-01)
number of electron 674.0000010 magnetization 15.0789295
augmentation part 199.9437005 magnetization 8.2986658
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.021005 electrons x Angstroem
Tr[quadrupol] -14454.618235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.802032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50108E+00 rms(broyden)= 0.50107E+00
rms(prec ) = 0.51232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
10.9552 1.9800 1.9800 2.1005 1.5192 1.5192 1.0980 1.0980 0.8449 0.8449
0.5975 0.5975 0.6061 0.6061 0.1150 0.4032 0.2764 0.2764 0.3456 0.3007
0.2528 0.2381 0.2113 0.1771 0.1963 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85024748
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404497.55209303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24079339
PAW double counting = 61660.15564301 -60035.79732128
entropy T*S EENTRO = -0.02712346
eigenvalues EBANDS = -2327.57791527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47544567 eV
energy without entropy = -410.44832221 energy(sigma->0) = -410.46640452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15445
total energy-change (2. order) :-0.5081842E+00 (-0.6301540E-01)
number of electron 674.0000010 magnetization 5.4987625
augmentation part 199.9867229 magnetization 2.9704565
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.007517 electrons x Angstroem
Tr[quadrupol] -14454.063481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.287035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57864E+00 rms(broyden)= 0.57861E+00
rms(prec ) = 0.58590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
15.7984 2.0828 1.9362 1.9362 1.6351 1.6351 1.1636 1.1636 0.8297 0.8297
0.6014 0.6014 0.6060 0.6060 0.4868 0.1150 0.3636 0.2763 0.2763 0.3113
0.2672 0.2540 0.2369 0.2112 0.1964 0.1771 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36525564
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404454.33312619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34595979
PAW double counting = 61581.00247235 -59957.46124630
entropy T*S EENTRO = -0.00419297
eigenvalues EBANDS = -2370.13107566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98362985 eV
energy without entropy = -410.97943689 energy(sigma->0) = -410.98223220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14912
total energy-change (2. order) :-0.1307580E+01 (-0.3682503E-01)
number of electron 674.0000010 magnetization 4.6605272
augmentation part 200.0530046 magnetization 3.7747099
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.011838 electrons x Angstroem
Tr[quadrupol] -14453.404062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.275410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29429E+00 rms(broyden)= 0.29427E+00
rms(prec ) = 0.30643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
16.1020 2.0611 1.9020 1.9020 1.6794 1.6794 1.1531 1.1531 0.7996 0.7996
0.6070 0.6070 0.6069 0.6069 0.5010 0.1150 0.3590 0.2763 0.2763 0.3052
0.2651 0.2651 0.2245 0.2245 0.2138 0.1964 0.1770 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92769875
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404418.26929856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75732736
PAW double counting = 61516.71501374 -59893.69407758
entropy T*S EENTRO = 0.00702035
eigenvalues EBANDS = -2405.96721743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29120988 eV
energy without entropy = -412.29823023 energy(sigma->0) = -412.29355000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.6377749E+00 (-0.1231634E-02)
number of electron 674.0000010 magnetization 5.1240769
augmentation part 200.0586255 magnetization 4.4558780
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.007968 electrons x Angstroem
Tr[quadrupol] -14453.249581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.185385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24641E+00 rms(broyden)= 0.24641E+00
rms(prec ) = 0.25589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
16.6697 1.9749 1.9749 1.9803 1.6962 1.6962 1.1701 1.1701 0.7747 0.7747
0.6895 0.6895 0.5805 0.5805 0.5831 0.5831 0.4649 0.1150 0.3594 0.2764
0.2764 0.3067 0.2536 0.2536 0.2374 0.2113 0.1964 0.1771 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83767592
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404411.73179404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07190586
PAW double counting = 61530.45282712 -59907.61159021
entropy T*S EENTRO = 0.00348011
eigenvalues EBANDS = -2412.18381302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92898478 eV
energy without entropy = -412.93246489 energy(sigma->0) = -412.93014482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10598
total energy-change (2. order) :-0.2132553E+00 (-0.1376162E-02)
number of electron 674.0000010 magnetization 4.9566045
augmentation part 200.0741162 magnetization 4.2609205
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.007039 electrons x Angstroem
Tr[quadrupol] -14453.077055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.163775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24371E+00 rms(broyden)= 0.24371E+00
rms(prec ) = 0.25976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
18.7109 2.0698 2.0698 1.8785 1.8785 1.6425 1.3001 1.3001 0.9480 0.9480
0.7258 0.7258 0.5946 0.5946 0.6102 0.6102 0.4603 0.1150 0.3627 0.2764
0.2764 0.3099 0.2657 0.2517 0.2377 0.2113 0.1964 0.1770 0.1923 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81606621
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404405.05652927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79724510
PAW double counting = 61567.97493715 -59945.48168980
entropy T*S EENTRO = 0.00436749
eigenvalues EBANDS = -2418.42896046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14224010 eV
energy without entropy = -413.14660759 energy(sigma->0) = -413.14369593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.3905257E+00 (-0.3311776E-02)
number of electron 674.0000010 magnetization 3.0060872
augmentation part 200.1236803 magnetization 2.3995060
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.020699 electrons x Angstroem
Tr[quadrupol] -14452.579299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.296289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19560E+00 rms(broyden)= 0.19559E+00
rms(prec ) = 0.21160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
20.1583 2.1503 2.1503 1.9615 1.9615 1.3941 1.3941 1.3914 0.9680 0.9680
0.7333 0.7333 0.5998 0.5998 0.6099 0.6099 0.5202 0.1150 0.3625 0.3625
0.2764 0.2764 0.3067 0.2582 0.2476 0.2381 0.2114 0.1964 0.1901 0.1771
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94856903
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404383.35946779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18794739
PAW double counting = 61632.59985790 -60010.93852031
entropy T*S EENTRO = 0.00427975
eigenvalues EBANDS = -2439.20775526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53276581 eV
energy without entropy = -413.53704556 energy(sigma->0) = -413.53419239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.4130474E+00 (-0.2591505E-02)
number of electron 674.0000010 magnetization 1.8808825
augmentation part 200.1603365 magnetization 1.6140237
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.035372 electrons x Angstroem
Tr[quadrupol] -14452.093616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.506328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11366E+00 rms(broyden)= 0.11365E+00
rms(prec ) = 0.12582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
21.0225 2.3824 2.3824 1.7195 1.7195 1.6139 1.6139 1.3095 1.0399 1.0399
0.8089 0.8089 0.5983 0.5983 0.6633 0.6156 0.6156 0.4328 0.1150 0.3834
0.2764 0.2764 0.3265 0.3035 0.2558 0.2476 0.2376 0.2114 0.1964 0.1902
0.1771 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15858426
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404363.63921228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61589012
PAW double counting = 61635.90835499 -60014.64918216
entropy T*S EENTRO = -0.00095176
eigenvalues EBANDS = -2458.57161984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94581319 eV
energy without entropy = -413.94486144 energy(sigma->0) = -413.94549594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.6577008E+00 (-0.2540171E-02)
number of electron 674.0000010 magnetization 1.6335110
augmentation part 200.1837623 magnetization 1.5543842
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.063129 electrons x Angstroem
Tr[quadrupol] -14451.512384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 2.787206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96808E-01 rms(broyden)= 0.96805E-01
rms(prec ) = 0.10656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
21.6795 2.4374 2.4374 1.6717 1.6717 1.6566 1.6566 1.3590 1.0691 1.0691
0.8458 0.8458 0.7203 0.5981 0.5981 0.6190 0.6190 0.4405 0.4405 0.1150
0.3617 0.2764 0.2764 0.3145 0.2951 0.2563 0.2450 0.2379 0.2114 0.1964
0.1901 0.1771 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43938233
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404341.02034747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85621871
PAW double counting = 61636.90095869 -60015.84090634
entropy T*S EENTRO = -0.00253619
eigenvalues EBANDS = -2483.16860723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60351402 eV
energy without entropy = -414.60097783 energy(sigma->0) = -414.60266862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.2520246E+00 (-0.1557840E-02)
number of electron 674.0000010 magnetization 1.2134863
augmentation part 200.1949331 magnetization 1.1690229
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.085181 electrons x Angstroem
Tr[quadrupol] -14451.100626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction 5.031522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82392E-01 rms(broyden)= 0.82390E-01
rms(prec ) = 0.90541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
22.4083 2.4295 2.4295 1.6926 1.6926 1.5890 1.5024 1.5024 1.0638 1.0638
0.9092 0.9092 0.7352 0.7352 0.5969 0.5969 0.6597 0.5371 0.5371 0.1150
0.3718 0.2764 0.2764 0.3365 0.3051 0.2618 0.2501 0.2377 0.2434 0.2114
0.1964 0.1902 0.1771 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68360196
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404325.31507266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56788350
PAW double counting = 61635.94823542 -60014.87675195
entropy T*S EENTRO = -0.00243199
eigenvalues EBANDS = -2501.09332636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85553859 eV
energy without entropy = -414.85310660 energy(sigma->0) = -414.85472793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.8578267E-01 (-0.1111606E-02)
number of electron 674.0000010 magnetization 0.7772399
augmentation part 200.2003438 magnetization 0.8039627
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.094102 electrons x Angstroem
Tr[quadrupol] -14450.762107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 6.120023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85775E-01 rms(broyden)= 0.85774E-01
rms(prec ) = 0.92450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
22.7216 2.4990 2.4990 1.7165 1.7165 1.9317 1.4346 1.4346 1.1456 0.9532
0.9532 0.8968 0.8148 0.8148 0.5964 0.5964 0.5925 0.5925 0.5616 0.1150
0.3648 0.3648 0.2764 0.2764 0.3071 0.2868 0.2543 0.2451 0.2376 0.2113
0.1964 0.1771 0.1902 0.1996 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.77205635
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404313.61629787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47521992
PAW double counting = 61627.69541343 -60006.51050913
entropy T*S EENTRO = -0.00160568
eigenvalues EBANDS = -2513.98792176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94132127 eV
energy without entropy = -414.93971558 energy(sigma->0) = -414.94078604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.4612872E-01 (-0.1112954E-02)
number of electron 674.0000010 magnetization 0.4380353
augmentation part 200.2042474 magnetization 0.5378552
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.096224 electrons x Angstroem
Tr[quadrupol] -14450.346001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 6.258046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75253E-01 rms(broyden)= 0.75251E-01
rms(prec ) = 0.78843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
22.8665 2.7336 2.7336 2.1380 1.7383 1.7383 1.4585 1.4585 1.3461 1.0016
1.0016 0.8284 0.8284 0.5967 0.5967 0.7041 0.7041 0.6040 0.6040 0.4386
0.1150 0.3807 0.2764 0.2764 0.3346 0.3055 0.2675 0.2555 0.2379 0.2443
0.2114 0.1964 0.1901 0.1771 0.1702 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91006737
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404300.98870195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42550234
PAW double counting = 61620.98700745 -59999.67402826
entropy T*S EENTRO = -0.00101487
eigenvalues EBANDS = -2526.87860554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98744999 eV
energy without entropy = -414.98643512 energy(sigma->0) = -414.98711170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11724
total energy-change (2. order) :-0.7089418E-01 (-0.1339935E-02)
number of electron 674.0000010 magnetization 0.5103636
augmentation part 200.2020725 magnetization 0.6516109
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.095770 electrons x Angstroem
Tr[quadrupol] -14449.818320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 5.942745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68876E-01 rms(broyden)= 0.68874E-01
rms(prec ) = 0.72796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
22.9985 4.1357 2.3984 2.3984 1.7252 1.7252 1.5383 1.5383 1.3799 1.0306
1.0306 0.8752 0.8752 0.7737 0.7737 0.5979 0.5979 0.6338 0.6338 0.4841
0.1150 0.3711 0.3711 0.2764 0.2764 0.3135 0.3045 0.2609 0.2523 0.2378
0.2432 0.2114 0.1964 0.1902 0.1771 0.1713 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59476891
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404286.26412597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35479804
PAW double counting = 61617.42766670 -59995.96253071
entropy T*S EENTRO = -0.00040959
eigenvalues EBANDS = -2541.44083502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05834417 eV
energy without entropy = -415.05793458 energy(sigma->0) = -415.05820764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12460
total energy-change (2. order) :-0.1391773E+00 (-0.2670321E-02)
number of electron 674.0000010 magnetization 0.4445468
augmentation part 200.1902103 magnetization 0.5043617
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.094307 electrons x Angstroem
Tr[quadrupol] -14449.092512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 5.007872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56160E-01 rms(broyden)= 0.56159E-01
rms(prec ) = 0.63976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
23.2071 4.8035 2.2278 2.2278 1.7087 1.7087 1.5399 1.5399 1.6161 0.9566
0.9566 0.9337 0.9337 0.8561 0.8561 0.5978 0.5978 0.6190 0.6190 0.5533
0.1150 0.3985 0.3985 0.2764 0.2764 0.3472 0.3109 0.2996 0.2586 0.2510
0.2376 0.2435 0.2114 0.1964 0.1902 0.1771 0.1713 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65990457
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404266.59747173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22036309
PAW double counting = 61616.38164320 -59994.68260735
entropy T*S EENTRO = -0.00027992
eigenvalues EBANDS = -2560.41139684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19752148 eV
energy without entropy = -415.19724157 energy(sigma->0) = -415.19742818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.1128584E+00 (-0.3715553E-03)
number of electron 674.0000010 magnetization 0.3770636
augmentation part 200.1889016 magnetization 0.4116067
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.089994 electrons x Angstroem
Tr[quadrupol] -14448.879593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 4.510309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42941E-01 rms(broyden)= 0.42941E-01
rms(prec ) = 0.49650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
23.2548 5.1607 2.2751 2.2751 1.7008 1.7008 1.8441 1.4681 1.4681 0.9554
0.9554 1.0099 1.0099 0.8458 0.8458 0.5974 0.5974 0.6826 0.6013 0.6013
0.4402 0.4402 0.1150 0.3680 0.2764 0.2764 0.3383 0.3058 0.2935 0.2570
0.2508 0.2378 0.2430 0.2114 0.1964 0.1902 0.1771 0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16236425
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404260.15838895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08332816
PAW double counting = 61616.28038296 -59994.56250693
entropy T*S EENTRO = -0.00045549
eigenvalues EBANDS = -2566.34742735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31037987 eV
energy without entropy = -415.30992438 energy(sigma->0) = -415.31022804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.7353058E-01 (-0.2041128E-03)
number of electron 674.0000010 magnetization 0.3961359
augmentation part 200.1909679 magnetization 0.4085315
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.080848 electrons x Angstroem
Tr[quadrupol] -14448.798414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 3.810728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29011E-01 rms(broyden)= 0.29010E-01
rms(prec ) = 0.33173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
23.1501 6.3689 2.4216 2.4216 1.7041 1.7041 1.5768 1.5768 1.4208 1.4208
1.3411 0.9735 0.9735 0.8379 0.8379 0.7416 0.5979 0.5979 0.6446 0.6446
0.6208 0.4857 0.1150 0.3734 0.3717 0.2764 0.2764 0.3186 0.3048 0.2791
0.2565 0.2488 0.2377 0.2430 0.2114 0.1964 0.1902 0.1771 0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46282923
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404257.81222530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98164708
PAW double counting = 61617.54452094 -59995.87122967
entropy T*S EENTRO = -0.00091995
eigenvalues EBANDS = -2567.92085625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38391044 eV
energy without entropy = -415.38299049 energy(sigma->0) = -415.38360379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.6248014E-01 (-0.4506154E-03)
number of electron 674.0000010 magnetization 0.2773605
augmentation part 200.1886582 magnetization 0.2447603
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.062932 electrons x Angstroem
Tr[quadrupol] -14448.698147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.778497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26092E-01 rms(broyden)= 0.26091E-01
rms(prec ) = 0.29572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
23.1684 8.0029 2.4171 2.4171 2.0235 2.0235 1.7038 1.7038 1.4244 1.4244
1.1692 0.9785 0.9785 0.8453 0.8453 0.7188 0.7188 0.5977 0.5977 0.6386
0.6386 0.4999 0.1150 0.3931 0.3931 0.3525 0.2764 0.2764 0.3133 0.3054
0.2738 0.2557 0.2480 0.2377 0.2434 0.2114 0.1964 0.1902 0.1771 0.1713
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43067395
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404255.97747091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91453784
PAW double counting = 61619.66307705 -59997.99815448
entropy T*S EENTRO = -0.00123345
eigenvalues EBANDS = -2568.71014408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44639058 eV
energy without entropy = -415.44515714 energy(sigma->0) = -415.44597944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11772
total energy-change (2. order) :-0.7321489E-01 (-0.4406837E-03)
number of electron 674.0000010 magnetization 0.1127011
augmentation part 200.1857411 magnetization 0.0776188
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.044425 electrons x Angstroem
Tr[quadrupol] -14448.620724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.828835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14221E-01 rms(broyden)= 0.14220E-01
rms(prec ) = 0.15353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
23.1975 9.1844 2.4646 2.4646 2.0500 2.0500 1.7035 1.7035 1.4303 1.4303
1.2611 0.9802 0.9802 0.8570 0.8570 0.8046 0.8046 0.5977 0.5977 0.6424
0.6251 0.6251 0.4719 0.1150 0.3900 0.3687 0.2764 0.2764 0.3280 0.3052
0.3008 0.2706 0.2560 0.2480 0.2377 0.2433 0.2114 0.1964 0.1902 0.1771
0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48106934
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404254.75712237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84689011
PAW double counting = 61621.49613497 -59999.82869633
entropy T*S EENTRO = -0.00115564
eigenvalues EBANDS = -2568.98904904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51960547 eV
energy without entropy = -415.51844984 energy(sigma->0) = -415.51922026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.5331266E-01 (-0.1212770E-03)
number of electron 674.0000010 magnetization 0.0209702
augmentation part 200.1861429 magnetization 0.0110064
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.035374 electrons x Angstroem
Tr[quadrupol] -14448.607463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.350698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11207E-01 rms(broyden)= 0.11206E-01
rms(prec ) = 0.12116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
23.1906 9.6838 2.5462 2.5462 2.3386 1.7039 1.7039 1.4327 1.4327 1.5099
1.5099 0.9815 0.9815 0.8596 0.8596 0.8629 0.8629 0.5978 0.5978 0.6514
0.6157 0.6157 0.4910 0.4485 0.1150 0.3744 0.3744 0.2764 0.2764 0.3294
0.3090 0.3022 0.2706 0.2556 0.2482 0.2377 0.2432 0.2114 0.1964 0.1902
0.1771 0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00295418
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404254.57714776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79674352
PAW double counting = 61621.65186541 -60000.00081514
entropy T*S EENTRO = -0.00115868
eigenvalues EBANDS = -2568.67768314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57291813 eV
energy without entropy = -415.57175945 energy(sigma->0) = -415.57253190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.2910531E-01 (-0.4161247E-04)
number of electron 674.0000010 magnetization -0.0370082
augmentation part 200.1871963 magnetization -0.0273921
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.030263 electrons x Angstroem
Tr[quadrupol] -14448.599950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.155527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85933E-02 rms(broyden)= 0.85930E-02
rms(prec ) = 0.91132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
23.2288 10.4164 2.6175 2.6175 2.4048 1.7043 1.7043 1.4335 1.4335 1.5633
1.5633 0.9824 0.9824 1.0199 1.0199 0.8498 0.8498 0.5978 0.5978 0.6753
0.6753 0.6385 0.6385 0.4737 0.1150 0.3821 0.3802 0.2764 0.2764 0.3434
0.3136 0.3048 0.2832 0.2672 0.2558 0.2479 0.2377 0.2432 0.2114 0.1964
0.1902 0.1771 0.1713 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80779235
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404254.44364985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76759409
PAW double counting = 61622.19189428 -60000.56564721
entropy T*S EENTRO = -0.00115902
eigenvalues EBANDS = -2568.59117156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60202344 eV
energy without entropy = -415.60086442 energy(sigma->0) = -415.60163710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.3772187E-01 (-0.4280215E-04)
number of electron 674.0000010 magnetization -0.0373329
augmentation part 200.1879231 magnetization -0.0160968
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.021490 electrons x Angstroem
Tr[quadrupol] -14448.597633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.820571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96582E-02 rms(broyden)= 0.96579E-02
rms(prec ) = 0.11668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.3490 11.0231 2.7179 2.2379 1.5732 1.5732 1.7510 1.7510 1.1582 1.1582
1.0902 1.0902 0.9383 0.9383 0.6596 0.6596 0.6585 0.4817 0.4817 0.4859
0.4694 0.3807 0.3702 0.3294 0.3024 0.3066 0.1679 0.1714 0.1770 0.1907
0.2026 0.2026 0.1968 0.2704 0.2704 0.2658 0.2400 0.2450 0.2491 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47285049
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404254.72459999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73223119
PAW double counting = 61622.07573608 -60000.46953499
entropy T*S EENTRO = -0.00125675
eigenvalues EBANDS = -2567.95749482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63974531 eV
energy without entropy = -415.63848857 energy(sigma->0) = -415.63932640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10034
total energy-change (2. order) :-0.2303913E-01 (-0.2007840E-04)
number of electron 674.0000010 magnetization 0.0076051
augmentation part 200.1880112 magnetization 0.0273442
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015655 electrons x Angstroem
Tr[quadrupol] -14448.598253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.597764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71791E-02 rms(broyden)= 0.71789E-02
rms(prec ) = 0.93415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
23.2824 11.5124 2.6901 2.3680 1.8811 1.8811 1.5727 1.5727 1.1437 1.1437
1.1983 1.1983 0.9177 0.9177 0.7140 0.7140 0.6247 0.6247 0.4955 0.4955
0.4813 0.3812 0.3812 0.3577 0.3229 0.1679 0.1714 0.1770 0.1910 0.1910
0.2081 0.2081 0.2961 0.3070 0.2717 0.2717 0.2631 0.2542 0.2402 0.2449
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25004972
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404255.04961922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71215906
PAW double counting = 61622.09577125 -60000.49922752
entropy T*S EENTRO = -0.00121499
eigenvalues EBANDS = -2567.40302622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66278444 eV
energy without entropy = -415.66156945 energy(sigma->0) = -415.66237944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9497
total energy-change (2. order) :-0.1346387E-01 (-0.1186446E-04)
number of electron 674.0000010 magnetization 0.0114778
augmentation part 200.1870025 magnetization 0.0180327
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.011538 electrons x Angstroem
Tr[quadrupol] -14448.612325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.406140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44774E-02 rms(broyden)= 0.44771E-02
rms(prec ) = 0.49261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
23.3119 11.7750 2.6228 2.6228 1.5843 1.5843 1.8258 1.8258 1.2091 1.2091
1.2559 1.2559 0.9471 0.9471 0.8343 0.7347 0.6221 0.6221 0.5310 0.5310
0.5073 0.3932 0.3932 0.3658 0.3424 0.3253 0.3039 0.3039 0.1664 0.1681
0.1707 0.1771 0.1899 0.2018 0.2096 0.2742 0.2706 0.2539 0.2521 0.2390
0.2457 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05842864
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404255.77542905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70412968
PAW double counting = 61621.71257029 -60000.11241433
entropy T*S EENTRO = -0.00122650
eigenvalues EBANDS = -2566.49463054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67624832 eV
energy without entropy = -415.67502182 energy(sigma->0) = -415.67583949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9090
total energy-change (2. order) :-0.7175267E-02 (-0.8328908E-05)
number of electron 674.0000010 magnetization -0.0013602
augmentation part 200.1864741 magnetization 0.0017826
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006975 electrons x Angstroem
Tr[quadrupol] -14448.632666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.245527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27958E-02 rms(broyden)= 0.27955E-02
rms(prec ) = 0.29931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
23.3359 11.9339 2.9610 2.9610 2.1047 1.5874 1.5874 1.5084 1.5084 1.2270
1.2270 0.9868 0.9868 0.9647 0.9647 0.7016 0.6430 0.6430 0.5379 0.5379
0.5913 0.4716 0.3834 0.3834 0.3571 0.3298 0.1679 0.1716 0.1769 0.1812
0.1897 0.2058 0.2058 0.3114 0.3041 0.2855 0.2855 0.2704 0.2560 0.2505
0.2407 0.2455 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89781835
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404256.71753907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70172174
PAW double counting = 61620.63216661 -59999.02939744
entropy T*S EENTRO = -0.00126315
eigenvalues EBANDS = -2565.39925412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68342358 eV
energy without entropy = -415.68216044 energy(sigma->0) = -415.68300254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7714
total energy-change (2. order) :-0.1871295E-02 (-0.2619818E-05)
number of electron 674.0000010 magnetization 0.0013954
augmentation part 200.1863863 magnetization 0.0067298
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003392 electrons x Angstroem
Tr[quadrupol] -14448.645108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.109292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28739E-02 rms(broyden)= 0.28736E-02
rms(prec ) = 0.36533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
23.2694 12.0582 3.6679 2.6962 2.1166 1.5958 1.5958 1.5016 1.5016 1.2110
1.2110 1.1807 0.9281 0.9281 1.0132 0.7554 0.7554 0.5758 0.5758 0.6073
0.6073 0.5198 0.3892 0.3892 0.3747 0.3530 0.1629 0.1674 0.1709 0.1771
0.1900 0.2017 0.2080 0.3282 0.3021 0.3021 0.3037 0.2791 0.2691 0.2560
0.2491 0.2402 0.2440 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76158459
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404257.34198991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70273558
PAW double counting = 61619.80181929 -59998.19633127
entropy T*S EENTRO = -0.00127334
eigenvalues EBANDS = -2564.64416330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68529488 eV
energy without entropy = -415.68402154 energy(sigma->0) = -415.68487043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6964
total energy-change (2. order) :-0.7833179E-03 (-0.1420366E-05)
number of electron 674.0000010 magnetization -0.0052964
augmentation part 200.1861036 magnetization -0.0018323
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.001511 electrons x Angstroem
Tr[quadrupol] -14448.654159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.044184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17009E-02 rms(broyden)= 0.17005E-02
rms(prec ) = 0.20708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
18.7567 11.8628 3.1182 2.6660 2.0808 1.4121 1.4121 1.4336 1.4336 0.9494
0.9494 0.9297 0.9297 0.8753 0.7135 0.5729 0.5729 0.6237 0.6237 0.4534
0.1199 0.3829 0.3829 0.3754 0.3292 0.3292 0.1678 0.1713 0.1769 0.1901
0.2081 0.3051 0.2986 0.2764 0.2706 0.2572 0.2375 0.2489 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69647672
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404257.80522706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70454283
PAW double counting = 61619.49864696 -59997.88907049
entropy T*S EENTRO = -0.00126402
eigenvalues EBANDS = -2564.12250662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68607820 eV
energy without entropy = -415.68481418 energy(sigma->0) = -415.68565686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6461
total energy-change (2. order) :-0.5018432E-03 (-0.6946395E-06)
number of electron 674.0000010 magnetization 0.0008724
augmentation part 200.1860468 magnetization 0.0049118
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.000348 electrons x Angstroem
Tr[quadrupol] -14448.657771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14509E-02 rms(broyden)= 0.14505E-02
rms(prec ) = 0.15781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
19.6021 11.9537 3.5527 2.6559 2.0618 1.3913 1.3913 1.5248 1.5248 0.9628
0.9628 0.9552 0.9552 0.8788 0.7425 0.6343 0.6343 0.5708 0.5708 0.4536
0.1214 0.4064 0.3792 0.3792 0.3358 0.3358 0.1678 0.1713 0.1769 0.1901
0.2083 0.3162 0.3056 0.2874 0.2685 0.2715 0.2572 0.2354 0.2485 0.2431
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66141720
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.07839032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70559359
PAW double counting = 61619.50089729 -59997.89044126
entropy T*S EENTRO = -0.00124369
eigenvalues EBANDS = -2563.81673633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68658004 eV
energy without entropy = -415.68533635 energy(sigma->0) = -415.68616548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.3908399E-03 (-0.5862573E-06)
number of electron 674.0000010 magnetization -0.0014425
augmentation part 200.1860653 magnetization 0.0005844
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.000543 electrons x Angstroem
Tr[quadrupol] -14448.658920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75145E-03 rms(broyden)= 0.75066E-03
rms(prec ) = 0.83082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
19.5796 12.0049 3.7263 2.6440 2.0550 1.4203 1.4203 1.6021 1.6021 0.9558
0.9558 1.0752 0.9372 0.9372 0.8570 0.6492 0.6492 0.5763 0.5763 0.5664
0.4510 0.1253 0.3839 0.3839 0.3681 0.3425 0.3425 0.1678 0.1713 0.1768
0.1901 0.2083 0.3062 0.3062 0.2829 0.2709 0.2337 0.2596 0.2562 0.2478
0.2436 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64127067
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.24637340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70624204
PAW double counting = 61619.44339052 -59997.83262976
entropy T*S EENTRO = -0.00124095
eigenvalues EBANDS = -2563.62995348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68697088 eV
energy without entropy = -415.68572993 energy(sigma->0) = -415.68655723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4995
total energy-change (2. order) :-0.3208899E-03 (-0.2734082E-06)
number of electron 674.0000010 magnetization -0.0058167
augmentation part 200.1860523 magnetization -0.0035350
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.001047 electrons x Angstroem
Tr[quadrupol] -14448.657614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.014982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76037E-03 rms(broyden)= 0.75961E-03
rms(prec ) = 0.83773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
19.5793 12.0154 3.8590 2.6513 1.8791 1.8791 1.4176 1.4176 1.4783 1.4783
0.9652 0.9652 0.9517 0.9517 0.8605 0.6515 0.6515 0.5784 0.5784 0.6073
0.4612 0.1194 0.4073 0.3783 0.3783 0.3687 0.1678 0.1713 0.1768 0.1901
0.2084 0.3338 0.3225 0.3058 0.3011 0.2289 0.2804 0.2706 0.2581 0.2557
0.2477 0.2434 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63731054
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.34317059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70638531
PAW double counting = 61619.52958588 -59997.91961395
entropy T*S EENTRO = -0.00124167
eigenvalues EBANDS = -2563.52887078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68729177 eV
energy without entropy = -415.68605010 energy(sigma->0) = -415.68687788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5659
total energy-change (2. order) :-0.3405256E-03 (-0.3169230E-06)
number of electron 674.0000010 magnetization -0.0032117
augmentation part 200.1860331 magnetization -0.0001245
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.002892 electrons x Angstroem
Tr[quadrupol] -14448.649552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.153551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14225E-02 rms(broyden)= 0.14220E-02
rms(prec ) = 0.20149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
19.9719 12.0202 4.1474 2.6502 2.0180 2.0180 1.4477 1.4477 1.4284 1.4284
0.9691 0.9691 1.0432 1.0432 0.8894 0.6971 0.6442 0.6442 0.5866 0.5866
0.0545 0.4743 0.4743 0.3958 0.3877 0.3656 0.3656 0.1713 0.1678 0.1768
0.1901 0.3346 0.2081 0.3180 0.3047 0.2988 0.2273 0.2801 0.2706 0.2571
0.2484 0.2470 0.2434 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49874098
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.41659738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70632521
PAW double counting = 61619.63922459 -59998.03030704
entropy T*S EENTRO = -0.00124397
eigenvalues EBANDS = -2563.31609818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68763230 eV
energy without entropy = -415.68638833 energy(sigma->0) = -415.68721764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.1530498E-03 (-0.1405678E-06)
number of electron 674.0000010 magnetization -0.0074023
augmentation part 200.1859868 magnetization -0.0051757
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.003865 electrons x Angstroem
Tr[quadrupol] -14448.645685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.274408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11092E-02 rms(broyden)= 0.11086E-02
rms(prec ) = 0.16062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
11.0257 11.0257 4.3354 2.6441 2.0166 2.0166 1.3176 1.3176 1.1977 0.8425
0.8425 0.9195 0.9195 0.8893 0.8893 0.7186 0.6698 0.6698 0.0619 0.5417
0.5083 0.4255 0.3739 0.3393 0.3393 0.1677 0.1716 0.1769 0.1904 0.3437
0.3227 0.3069 0.3069 0.2724 0.2724 0.2539 0.2472 0.2424 0.2424 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37788401
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.47896481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70652770
PAW double counting = 61619.65973514 -59998.05101773
entropy T*S EENTRO = -0.00124364
eigenvalues EBANDS = -2563.13302950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68778535 eV
energy without entropy = -415.68654171 energy(sigma->0) = -415.68737080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4684
total energy-change (2. order) :-0.2178527E-03 (-0.1596814E-06)
number of electron 674.0000010 magnetization -0.0039699
augmentation part 200.1860233 magnetization -0.0010493
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.003701 electrons x Angstroem
Tr[quadrupol] -14448.645243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.284883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90119E-03 rms(broyden)= 0.90046E-03
rms(prec ) = 0.11052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
11.0996 11.0996 4.6921 2.6155 2.5295 2.0638 1.2774 1.2774 1.3124 0.9979
0.9979 0.9207 0.9207 0.8511 0.7340 0.7340 0.0178 0.6948 0.6948 0.6192
0.5413 0.4275 0.1677 0.1716 0.1766 0.1904 0.3743 0.3743 0.3569 0.3356
0.3356 0.3053 0.3143 0.2811 0.2699 0.2564 0.2564 0.2429 0.2429 0.2473
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36740891
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.52678727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70646721
PAW double counting = 61619.57024791 -59997.96155644
entropy T*S EENTRO = -0.00123468
eigenvalues EBANDS = -2563.07487233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68800320 eV
energy without entropy = -415.68676852 energy(sigma->0) = -415.68759164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4782
total energy-change (2. order) :-0.1765705E-03 (-0.1564956E-06)
number of electron 674.0000010 magnetization -0.0055545
augmentation part 200.1859964 magnetization -0.0035404
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.003572 electrons x Angstroem
Tr[quadrupol] -14448.642284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.264272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12375E-02 rms(broyden)= 0.12370E-02
rms(prec ) = 0.17342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
11.0762 11.0762 4.6948 2.6910 2.6910 2.0850 1.2682 1.2682 1.3476 1.0352
1.0352 1.0170 0.8651 0.8651 0.7231 0.7231 0.0045 0.7047 0.7047 0.6569
0.5408 0.4228 0.3775 0.3775 0.3686 0.1677 0.1715 0.1766 0.1904 0.3417
0.3257 0.3169 0.2990 0.2990 0.2820 0.2608 0.2608 0.2592 0.2429 0.2429
0.2496 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38802032
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.53383873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70649008
PAW double counting = 61619.61662235 -59998.00795277
entropy T*S EENTRO = -0.00123120
eigenvalues EBANDS = -2563.08861330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68817977 eV
energy without entropy = -415.68694857 energy(sigma->0) = -415.68776937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.9341590E-04 (-0.3378591E-07)
number of electron 674.0000010 magnetization -0.0036894
augmentation part 200.1860252 magnetization -0.0013453
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.003378 electrons x Angstroem
Tr[quadrupol] -14448.640046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.239835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11321E-02 rms(broyden)= 0.11316E-02
rms(prec ) = 0.15918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
11.0965 11.0965 4.6942 3.0221 2.6673 2.1117 1.2273 1.2273 1.3740 1.1089
1.1089 1.2253 0.8758 0.8758 0.7092 0.7092 0.0038 0.7192 0.7192 0.6270
0.6270 0.5401 0.4314 0.4077 0.3744 0.1677 0.1715 0.1763 0.1904 0.2031
0.3398 0.3398 0.3386 0.3152 0.3061 0.2799 0.2820 0.2641 0.2538 0.2405
0.2500 0.2471 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41245758
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.49501824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70621112
PAW double counting = 61619.61773671 -59998.00900784
entropy T*S EENTRO = -0.00123096
eigenvalues EBANDS = -2563.15174504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68827318 eV
energy without entropy = -415.68704222 energy(sigma->0) = -415.68786286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.7134417E-04 (-0.2455168E-07)
number of electron 674.0000010 magnetization -0.0023741
augmentation part 200.1860156 magnetization -0.0005293
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.003301 electrons x Angstroem
Tr[quadrupol] -14448.637981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.214655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66315E-03 rms(broyden)= 0.66229E-03
rms(prec ) = 0.90644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
11.3341 11.3341 4.6319 3.2977 2.6728 2.1184 1.3142 1.3142 1.3060 1.3060
1.1411 1.1411 1.0798 0.8398 0.6945 0.6945 0.7687 0.7687 0.6594 0.6594
0.0080 0.5383 0.4867 0.4399 0.3826 0.3826 0.1675 0.1714 0.1714 0.1779
0.3391 0.3391 0.3437 0.1903 0.3152 0.3049 0.2795 0.2795 0.2637 0.2551
0.2418 0.2418 0.2469 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43763722
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.47720931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70611459
PAW double counting = 61619.62410718 -59998.01521139
entropy T*S EENTRO = -0.00123293
eigenvalues EBANDS = -2563.19487337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68834453 eV
energy without entropy = -415.68711160 energy(sigma->0) = -415.68793355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3404
total energy-change (2. order) :-0.1467384E-03 (-0.5937753E-07)
number of electron 674.0000010 magnetization -0.0030390
augmentation part 200.1859622 magnetization -0.0018310
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.003212 electrons x Angstroem
Tr[quadrupol] -14448.634733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.199336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34421E-03 rms(broyden)= 0.34255E-03
rms(prec ) = 0.45088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
11.6505 3.8087 3.8087 3.2637 2.1330 1.5680 1.5680 1.7494 1.6505 0.9133
0.9133 1.0303 0.9608 0.7421 0.7421 0.0128 0.5675 0.5675 0.6122 0.6122
0.4894 0.4894 0.3845 0.3845 0.1676 0.1712 0.1757 0.1910 0.3691 0.3538
0.2256 0.3145 0.3098 0.2789 0.2827 0.2624 0.2415 0.2467 0.2522 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45295592
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.47106719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70599857
PAW double counting = 61619.60405123 -59997.99485839
entropy T*S EENTRO = -0.00123719
eigenvalues EBANDS = -2563.21665770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68849127 eV
energy without entropy = -415.68725407 energy(sigma->0) = -415.68807887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3746
total energy-change (2. order) :-0.1258998E-03 (-0.8644170E-07)
number of electron 674.0000010 magnetization -0.0016810
augmentation part 200.1859535 magnetization -0.0006320
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.003019 electrons x Angstroem
Tr[quadrupol] -14448.632130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.169331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28083E-03 rms(broyden)= 0.27880E-03
rms(prec ) = 0.36237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
11.7566 4.8305 3.8051 3.1252 1.7706 1.7706 2.0476 1.6933 1.6439 0.9504
0.9504 0.9650 0.9650 0.8695 0.7366 0.5663 0.5663 0.6967 0.0122 0.6204
0.5239 0.4686 0.4341 0.3785 0.3785 0.3689 0.3543 0.1676 0.1711 0.1760
0.1910 0.3066 0.3139 0.2257 0.2826 0.2764 0.2403 0.2467 0.2523 0.2572
0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48296154
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.45690603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70584146
PAW double counting = 61619.56047350 -59997.95107400
entropy T*S EENTRO = -0.00123830
eigenvalues EBANDS = -2563.26099881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68861717 eV
energy without entropy = -415.68737886 energy(sigma->0) = -415.68820440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3395
total energy-change (2. order) :-0.7595370E-04 (-0.5577523E-07)
number of electron 674.0000010 magnetization -0.0016416
augmentation part 200.1859330 magnetization -0.0010226
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.003021 electrons x Angstroem
Tr[quadrupol] -14448.630137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.160427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13770E-03 rms(broyden)= 0.13352E-03
rms(prec ) = 0.14469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
11.8136 5.6668 3.6884 3.1072 1.8323 1.8323 2.0293 1.5407 1.5407 1.1986
1.1986 0.9267 0.9267 0.9327 0.7290 0.7132 0.5820 0.5820 0.0105 0.6229
0.5860 0.4601 0.4601 0.4065 0.1676 0.1714 0.1765 0.1910 0.3684 0.3496
0.3496 0.3548 0.3107 0.3031 0.2289 0.2798 0.2819 0.2369 0.2591 0.2540
0.2498 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49186541
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.46166207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70585666
PAW double counting = 61619.56039946 -59997.95100432
entropy T*S EENTRO = -0.00123960
eigenvalues EBANDS = -2563.26523213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68869312 eV
energy without entropy = -415.68745352 energy(sigma->0) = -415.68827992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) :-0.5645966E-04 (-0.4837949E-07)
number of electron 674.0000010 magnetization -0.0006456
augmentation part 200.1859318 magnetization -0.0001115
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.002951 electrons x Angstroem
Tr[quadrupol] -14448.628727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.147897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13128E-03 rms(broyden)= 0.12690E-03
rms(prec ) = 0.14124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
11.8410 6.2219 3.6449 3.1144 2.0234 2.0234 2.0265 1.6215 1.6215 1.4709
1.0902 0.9142 0.9142 0.9551 0.7545 0.7247 0.5817 0.5817 0.6644 0.6220
0.0126 0.4741 0.4741 0.4362 0.3832 0.3832 0.3709 0.3572 0.1727 0.1708
0.1676 0.1910 0.2069 0.3201 0.3083 0.3083 0.2267 0.2823 0.2698 0.2458
0.2470 0.2518 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50439540
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.45140685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70579208
PAW double counting = 61619.56419461 -59997.95488016
entropy T*S EENTRO = -0.00123939
eigenvalues EBANDS = -2563.28792876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68874958 eV
energy without entropy = -415.68751019 energy(sigma->0) = -415.68833645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3267
total energy-change (2. order) :-0.5349678E-04 (-0.4966342E-07)
number of electron 674.0000010 magnetization -0.0005902
augmentation part 200.1859337 magnetization -0.0003509
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.002636 electrons x Angstroem
Tr[quadrupol] -14448.630684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.053457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12587E-03 rms(broyden)= 0.12129E-03
rms(prec ) = 0.16729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
11.9243 6.8793 3.4121 3.3109 2.4248 2.4248 1.9767 1.6891 1.6891 1.4524
0.9951 0.9951 0.9547 0.9547 0.8080 0.8080 0.5805 0.5805 0.0149 0.6615
0.6442 0.6031 0.4664 0.4664 0.4065 0.3930 0.1675 0.1713 0.1737 0.1862
0.1901 0.3693 0.3498 0.3498 0.2259 0.3172 0.3092 0.2892 0.2809 0.2689
0.2535 0.2499 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59883583
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.43870230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70574155
PAW double counting = 61619.57013916 -59997.96083384
entropy T*S EENTRO = -0.00123879
eigenvalues EBANDS = -2563.39506817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68880308 eV
energy without entropy = -415.68756429 energy(sigma->0) = -415.68839015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3112034E-04 (-0.4937451E-07)
number of electron 674.0000010 magnetization -0.0003997
augmentation part 200.1859250 magnetization -0.0002414
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.002769 electrons x Angstroem
Tr[quadrupol] -14448.630857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.031372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17163E-03 rms(broyden)= 0.16829E-03
rms(prec ) = 0.24634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
11.6820 6.2712 5.0799 3.4993 2.6060 2.0823 1.9676 1.5306 1.1706 1.0051
1.0051 0.9595 0.0095 0.7129 0.7129 0.6888 0.5547 0.5547 0.6404 0.5933
0.4774 0.3756 0.3756 0.4047 0.3636 0.3636 0.1711 0.1676 0.1752 0.1981
0.3278 0.3278 0.3119 0.2297 0.2833 0.2714 0.2397 0.2510 0.2510 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62092019
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.42725722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70569003
PAW double counting = 61619.56636842 -59997.95706819
entropy T*S EENTRO = -0.00124014
eigenvalues EBANDS = -2563.42857077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68883420 eV
energy without entropy = -415.68759406 energy(sigma->0) = -415.68842082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2299
total energy-change (2. order) :-0.4877023E-05 (-0.5828379E-08)
number of electron 674.0000010 magnetization -0.0003997
augmentation part 200.1859250 magnetization -0.0002414
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.002744 electrons x Angstroem
Tr[quadrupol] -14448.631186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.022906 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62938600
Ewald energy TEWEN = 354374.28169017
-Hartree energ DENC = -404258.42595630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70568712
PAW double counting = 61619.56350151 -59997.95417029
entropy T*S EENTRO = -0.00123978
eigenvalues EBANDS = -2563.43837082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68883907 eV
energy without entropy = -415.68759929 energy(sigma->0) = -415.68842581
--------------------------------------------------------------------------------------------------------
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 -73.9022 2 -73.8908 3 -73.9028 4 -73.8948 5 -73.9003
6 -73.8917 7 -73.8972 8 -73.8967 9 -73.9036 10 -73.8956
11 -73.9021 12 -73.8977 13 -73.8990 14 -73.9015 15 -73.8995
16 -73.8964 17 -74.4241 18 -74.4226 19 -74.4145 20 -74.4176
21 -74.4114 22 -74.4192 23 -74.4101 24 -74.4232 25 -74.4181
26 -74.4160 27 -74.4162 28 -74.4203 29 -74.4230 30 -74.4275
31 -74.4152 32 -74.4276 33 -74.4394 34 -74.4200 35 -74.4492
36 -74.4300 37 -74.4139 38 -74.4164 39 -74.4180 40 -74.4304
41 -74.4112 42 -74.4114 43 -74.4124 44 -74.4091 45 -74.4061
46 -74.4195 47 -74.4561 48 -74.4099 49 -73.9215 50 -73.8966
51 -73.9350 52 -73.8865 53 -73.9631 54 -73.8943 55 -73.9116
56 -73.9226 57 -73.9053 58 -73.9029 59 -73.9222 60 -73.8825
61 -73.9272 62 -73.9041 63 -73.9092 64 -73.9258 65 -38.6905
66 -40.5422 67 -39.9365 68 -40.2466 69 -77.4066 70 -76.5540
71 -76.0232 72 -76.1753 73 -94.8770
E-fermi : -0.2510 XC(G=0): -5.1285 alpha+bet : -5.3838
Fermi energy: -0.2509572948
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4346 1.00000
2 -21.2042 1.00000
3 -21.0658 1.00000
4 -20.2179 1.00000
5 -11.0201 1.00000
6 -9.8562 1.00000
7 -9.6558 1.00000
8 -8.8596 1.00000
9 -8.4911 1.00000
10 -8.0207 1.00000
11 -8.0166 1.00000
12 -8.0153 1.00000
13 -8.0090 1.00000
14 -8.0073 1.00000
15 -8.0048 1.00000
16 -7.4000 1.00000
17 -7.3286 1.00000
18 -7.1263 1.00000
19 -7.0835 1.00000
20 -7.0825 1.00000
21 -7.0655 1.00000
22 -6.9470 1.00000
23 -6.9436 1.00000
24 -6.9388 1.00000
25 -6.9337 1.00000
26 -6.9302 1.00000
27 -6.9218 1.00000
28 -6.9199 1.00000
29 -6.9156 1.00000
30 -6.8883 1.00000
31 -6.7734 1.00000
32 -6.5025 1.00000
33 -6.4793 1.00000
34 -6.4778 1.00000
35 -6.4606 1.00000
36 -6.2240 1.00000
37 -6.1820 1.00000
38 -6.1783 1.00000
39 -6.1755 1.00000
40 -6.1741 1.00000
41 -6.1701 1.00000
42 -6.1676 1.00000
43 -6.1664 1.00000
44 -6.1656 1.00000
45 -6.1640 1.00000
46 -6.1619 1.00000
47 -6.1613 1.00000
48 -6.1592 1.00000
49 -6.1562 1.00000
50 -6.1540 1.00000
51 -6.0787 1.00000
52 -6.0719 1.00000
53 -6.0656 1.00000
54 -6.0298 1.00000
55 -6.0131 1.00000
56 -6.0088 1.00000
57 -6.0062 1.00000
58 -6.0056 1.00000
59 -6.0024 1.00000
60 -5.9054 1.00000
61 -5.8434 1.00000
62 -5.8142 1.00000
63 -5.8121 1.00000
64 -5.8106 1.00000
65 -5.8052 1.00000
66 -5.7978 1.00000
67 -5.6898 1.00000
68 -5.6880 1.00000
69 -5.6868 1.00000
70 -5.6854 1.00000
71 -5.6810 1.00000
72 -5.6791 1.00000
73 -5.4441 1.00000
74 -5.3424 1.00000
75 -5.3398 1.00000
76 -5.3373 1.00000
77 -5.3353 1.00000
78 -5.3339 1.00000
79 -5.3155 1.00000
80 -5.2479 1.00000
81 -5.2406 1.00000
82 -5.2184 1.00000
83 -5.1944 1.00000
84 -5.1777 1.00000
85 -5.1764 1.00000
86 -5.1705 1.00000
87 -5.1661 1.00000
88 -5.1543 1.00000
89 -5.1392 1.00000
90 -5.1373 1.00000
91 -5.1349 1.00000
92 -5.1329 1.00000
93 -5.1297 1.00000
94 -5.1156 1.00000
95 -4.7460 1.00000
96 -4.7365 1.00000
97 -4.7306 1.00000
98 -4.7210 1.00000
99 -4.7190 1.00000
100 -4.7167 1.00000
101 -4.6786 1.00000
102 -4.6747 1.00000
103 -4.6714 1.00000
104 -4.6692 1.00000
105 -4.6673 1.00000
106 -4.6650 1.00000
107 -4.6621 1.00000
108 -4.6599 1.00000
109 -4.6592 1.00000
110 -4.6573 1.00000
111 -4.6510 1.00000
112 -4.6391 1.00000
113 -4.5411 1.00000
114 -4.5322 1.00000
115 -4.5314 1.00000
116 -4.5285 1.00000
117 -4.5284 1.00000
118 -4.5237 1.00000
119 -4.2970 1.00000
120 -4.2847 1.00000
121 -4.2512 1.00000
122 -4.2436 1.00000
123 -4.2397 1.00000
124 -4.2325 1.00000
125 -4.2300 1.00000
126 -4.2273 1.00000
127 -4.2254 1.00000
128 -4.1587 1.00000
129 -4.1551 1.00000
130 -4.1495 1.00000
131 -4.1130 1.00000
132 -4.0934 1.00000
133 -4.0848 1.00000
134 -4.0838 1.00000
135 -4.0810 1.00000
136 -4.0772 1.00000
137 -4.0739 1.00000
138 -4.0327 1.00000
139 -3.9562 1.00000
140 -3.9413 1.00000
141 -3.9358 1.00000
142 -3.9309 1.00000
143 -3.9287 1.00000
144 -3.9221 1.00000
145 -3.9171 1.00000
146 -3.9163 1.00000
147 -3.8803 1.00000
148 -3.8082 1.00000
149 -3.8038 1.00000
150 -3.7939 1.00000
151 -3.7069 1.00000
152 -3.7032 1.00000
153 -3.7015 1.00000
154 -3.6996 1.00000
155 -3.6911 1.00000
156 -3.6808 1.00000
157 -3.6134 1.00000
158 -3.6089 1.00000
159 -3.6036 1.00000
160 -3.4544 1.00000
161 -3.4494 1.00000
162 -3.4488 1.00000
163 -3.4445 1.00000
164 -3.4417 1.00000
165 -3.4384 1.00000
166 -3.3577 1.00000
167 -3.3486 1.00000
168 -3.3460 1.00000
169 -3.3386 1.00000
170 -3.3354 1.00000
171 -3.3298 1.00000
172 -3.3182 1.00000
173 -3.2961 1.00000
174 -3.2816 1.00000
175 -3.2802 1.00000
176 -3.2732 1.00000
177 -3.2640 1.00000
178 -3.2557 1.00000
179 -3.2521 1.00000
180 -3.2503 1.00000
181 -3.2487 1.00000
182 -3.2471 1.00000
183 -3.2437 1.00000
184 -3.2427 1.00000
185 -3.2413 1.00000
186 -3.2388 1.00000
187 -3.2369 1.00000
188 -3.2355 1.00000
189 -3.2319 1.00000
190 -3.2269 1.00000
191 -3.2242 1.00000
192 -3.2188 1.00000
193 -3.1904 1.00000
194 -3.1329 1.00000
195 -3.1228 1.00000
196 -3.1119 1.00000
197 -3.1102 1.00000
198 -3.1031 1.00000
199 -3.0959 1.00000
200 -3.0674 1.00000
201 -3.0568 1.00000
202 -3.0499 1.00000
203 -3.0418 1.00000
204 -3.0304 1.00000
205 -3.0269 1.00000
206 -2.9774 1.00000
207 -2.9704 1.00000
208 -2.9545 1.00000
209 -2.9503 1.00000
210 -2.9435 1.00000
211 -2.9311 1.00000
212 -2.9258 1.00000
213 -2.9204 1.00000
214 -2.9108 1.00000
215 -2.9033 1.00000
216 -2.6799 1.00000
217 -2.6121 1.00000
218 -2.5520 1.00000
219 -2.5463 1.00000
220 -2.5443 1.00000
221 -2.5409 1.00000
222 -2.5336 1.00000
223 -2.5305 1.00000
224 -2.4834 1.00000
225 -2.4822 1.00000
226 -2.4788 1.00000
227 -2.4761 1.00000
228 -2.4735 1.00000
229 -2.4598 1.00000
230 -2.4228 1.00000
231 -2.4198 1.00000
232 -2.4124 1.00000
233 -2.3809 1.00000
234 -2.3553 1.00000
235 -2.3449 1.00000
236 -2.3028 1.00000
237 -2.2805 1.00000
238 -2.2742 1.00000
239 -2.2725 1.00000
240 -2.2646 1.00000
241 -2.2613 1.00000
242 -2.2578 1.00000
243 -2.1912 1.00000
244 -2.1828 1.00000
245 -2.1810 1.00000
246 -2.1745 1.00000
247 -2.1111 1.00000
248 -2.0425 1.00000
249 -1.9089 1.00000
250 -1.8900 1.00000
251 -1.8880 1.00000
252 -1.8812 1.00000
253 -1.8772 1.00000
254 -1.8694 1.00000
255 -1.8390 1.00000
256 -1.8213 1.00000
257 -1.8068 1.00000
258 -1.8022 1.00000
259 -1.7975 1.00000
260 -1.7958 1.00000
261 -1.7922 1.00000
262 -1.7857 1.00000
263 -1.7668 1.00000
264 -1.7659 1.00000
265 -1.7603 1.00000
266 -1.7601 1.00000
267 -1.7589 1.00000
268 -1.7411 1.00000
269 -1.6005 1.00000
270 -1.5902 1.00000
271 -1.5873 1.00000
272 -1.5790 1.00000
273 -1.5774 1.00000
274 -1.5723 1.00000
275 -1.5402 1.00000
276 -1.5242 1.00000
277 -1.5201 1.00000
278 -1.5177 1.00000
279 -1.5010 1.00000
280 -1.4767 1.00000
281 -1.4749 1.00000
282 -1.4669 1.00000
283 -1.4624 1.00000
284 -1.4573 1.00000
285 -1.4424 1.00000
286 -1.4332 1.00000
287 -1.4079 1.00000
288 -1.3176 1.00000
289 -1.3150 1.00000
290 -1.3084 1.00000
291 -1.3063 1.00000
292 -1.3041 1.00000
293 -1.2991 1.00000
294 -1.2811 1.00000
295 -1.1966 1.00000
296 -1.1943 1.00000
297 -1.1900 1.00000
298 -1.0194 1.00000
299 -1.0106 1.00000
300 -0.9785 1.00000
301 -0.7905 1.00000
302 -0.7887 1.00000
303 -0.7857 1.00000
304 -0.7842 1.00000
305 -0.7806 1.00000
306 -0.7787 1.00000
307 -0.7210 1.00000
308 -0.7183 1.00000
309 -0.6347 1.00000
310 -0.6002 1.00000
311 -0.5870 1.00000
312 -0.5853 1.00000
313 -0.5815 1.00000
314 -0.5610 1.00000
315 -0.5380 1.00000
316 -0.4736 1.00000
317 -0.4544 1.00000
318 -0.4264 1.00000
319 -0.3828 1.00062
320 -0.3815 1.00070
321 -0.3785 1.00092
322 -0.2763 0.87401
323 -0.2646 0.72238
324 -0.2205 0.07585
325 -0.2173 0.04967
326 -0.2144 0.02961
327 -0.2118 0.01438
328 -0.2102 0.00624
329 -0.2086 -0.00122
330 -0.2058 -0.01194
331 -0.2051 -0.01411
332 -0.2022 -0.02240
333 -0.1964 -0.03216
334 -0.1926 -0.03489
335 -0.1897 -0.03546
336 -0.1515 -0.00828
337 -0.1506 -0.00783
338 -0.1472 -0.00621
339 -0.0120 -0.00000
340 0.0092 -0.00000
341 0.0206 -0.00000
342 0.0279 -0.00000
343 0.0293 -0.00000
344 0.0306 -0.00000
345 0.0317 -0.00000
346 0.0431 -0.00000
347 0.0458 -0.00000
348 0.0493 -0.00000
349 0.0541 -0.00000
350 0.0556 -0.00000
351 0.0577 -0.00000
352 0.0671 -0.00000
353 0.1368 -0.00000
354 0.3336 -0.00000
355 0.3340 -0.00000
356 0.3356 -0.00000
357 0.3636 -0.00000
358 0.3639 -0.00000
359 0.3648 -0.00000
360 0.4315 -0.00000
361 0.6921 -0.00000
362 0.7037 -0.00000
363 0.7321 -0.00000
364 1.7338 0.00000
365 1.8152 0.00000
366 1.8167 0.00000
367 1.8176 0.00000
368 1.8198 0.00000
369 1.8209 0.00000
370 1.8300 0.00000
371 2.0643 0.00000
372 2.0993 0.00000
373 2.1228 0.00000
374 2.1309 0.00000
375 2.1367 0.00000
376 2.1547 0.00000
377 2.1714 0.00000
378 2.1771 0.00000
379 2.2792 0.00000
380 2.3428 0.00000
381 2.3510 0.00000
382 2.3550 0.00000
383 2.3588 0.00000
384 2.3891 0.00000
385 2.4247 0.00000
386 2.4814 0.00000
387 2.4935 0.00000
388 2.5001 0.00000
389 2.8255 0.00000
390 2.8337 0.00000
391 2.8478 0.00000
392 3.4179 0.00000
393 3.4437 0.00000
394 3.4605 0.00000
395 3.4849 0.00000
396 3.5089 0.00000
397 3.5440 0.00000
398 4.1514 0.00000
399 4.3105 0.00000
400 4.3576 0.00000
401 4.4483 0.00000
402 4.4603 0.00000
403 4.5527 0.00000
404 4.7878 0.00000
405 5.1456 0.00000
406 5.2075 0.00000
407 5.2523 0.00000
408 5.3000 0.00000
409 5.3232 0.00000
410 5.3572 0.00000
411 5.3809 0.00000
412 5.4216 0.00000
413 5.4537 0.00000
414 5.6525 0.00000
415 5.6844 0.00000
416 5.7081 0.00000
417 5.7837 0.00000
418 5.7984 0.00000
419 5.8503 0.00000
420 5.9004 0.00000
421 5.9266 0.00000
422 5.9663 0.00000
423 6.2051 0.00000
424 6.2752 0.00000
425 6.3510 0.00000
426 6.3702 0.00000
427 6.3955 0.00000
428 6.4052 0.00000
429 6.5286 0.00000
430 6.5559 0.00000
431 6.7167 0.00000
432 6.7860 0.00000
433 6.8171 0.00000
434 6.8544 0.00000
435 6.8806 0.00000
436 6.9409 0.00000
437 7.0350 0.00000
438 7.1061 0.00000
439 7.1118 0.00000
440 7.1423 0.00000
441 7.1973 0.00000
442 7.2347 0.00000
443 7.2864 0.00000
444 7.3324 0.00000
445 7.3699 0.00000
446 7.4320 0.00000
447 7.4757 0.00000
448 7.5219 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4345 1.00000
2 -21.2041 1.00000
3 -21.0658 1.00000
4 -20.2178 1.00000
5 -11.0200 1.00000
6 -9.6702 1.00000
7 -9.5983 1.00000
8 -8.9316 1.00000
9 -8.8566 1.00000
10 -8.3199 1.00000
11 -8.3165 1.00000
12 -8.2515 1.00000
13 -7.6163 1.00000
14 -7.4311 1.00000
15 -7.4274 1.00000
16 -7.3001 1.00000
17 -7.2011 1.00000
18 -7.1161 1.00000
19 -7.0966 1.00000
20 -7.0917 1.00000
21 -7.0830 1.00000
22 -7.0046 1.00000
23 -6.9143 1.00000
24 -6.9087 1.00000
25 -6.8579 1.00000
26 -6.7914 1.00000
27 -6.7545 1.00000
28 -6.7531 1.00000
29 -6.7175 1.00000
30 -6.6881 1.00000
31 -6.6863 1.00000
32 -6.5894 1.00000
33 -6.5815 1.00000
34 -6.5495 1.00000
35 -6.4871 1.00000
36 -6.4730 1.00000
37 -6.4684 1.00000
38 -6.4567 1.00000
39 -6.3636 1.00000
40 -6.3554 1.00000
41 -6.3529 1.00000
42 -6.3283 1.00000
43 -6.3233 1.00000
44 -6.2245 1.00000
45 -6.2151 1.00000
46 -6.2051 1.00000
47 -6.1682 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) -37.78530
E6 (eV) : -19.9870
E8 (eV) : -17.7983
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389885.83010389187.29718************ -364.11019 -112.05174 31.41963
Hartree400097.71949399535.38118************ -261.46351 -116.10272 59.10590
E(xc) -2990.83771 -2991.11761 -3009.60507 -0.39591 -0.09096 -0.04886
Local ************************807897.92518 612.50874 229.08973 -95.07560
n-local 309.37180 306.96343 241.55690 0.56256 2.57992 -1.11739
augment 3336.04125 3336.60519 3451.06599 0.24476 -1.23518 -0.10840
Kinetic 9859.83503 9857.50811 10167.17146 12.99900 -4.38496 5.20868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67331 -39.44481 -26.59849 -0.10552 -0.00012 0.00652
-------------------------------------------------------------------------------------
Total -64.44172 -67.28982 1.36053 0.23993 -2.19604 -0.60952
in kB -33.38448 -34.85996 0.70483 0.12430 -1.13767 -0.31576
external pressure = -22.51 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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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.547E+00 0.252E+00 0.287E+04 -.569E+00 -.258E+00 -.287E+04 0.215E-01 0.459E-02 -.995E+00 -.823E-04 -.570E-04 -.919E-03
0.817E+00 -.211E+01 0.107E+04 -.830E+00 0.211E+01 -.107E+04 0.119E-01 0.170E-02 -.392E+00 -.327E-04 0.212E-03 -.335E-02
-.152E+01 0.716E+00 0.107E+04 0.153E+01 -.701E+00 -.107E+04 -.184E-01 -.226E-01 -.404E+00 0.333E-03 0.730E-03 -.334E-02
-.299E+01 -.249E+01 0.107E+04 0.298E+01 0.252E+01 -.107E+04 0.127E-01 -.365E-01 -.410E+00 0.360E-03 0.372E-03 -.339E-02
0.531E+01 0.115E+01 0.107E+04 -.529E+01 -.114E+01 -.107E+04 -.360E-01 -.165E-01 -.393E+00 0.122E-03 0.410E-03 -.335E-02
-.585E+00 0.141E+01 0.106E+04 0.555E+00 -.141E+01 -.106E+04 0.410E-01 -.924E-02 -.372E+00 0.535E-04 -.335E-03 -.363E-02
0.353E+01 0.510E+01 0.106E+04 -.349E+01 -.509E+01 -.106E+04 -.317E-01 -.230E-01 -.411E+00 0.195E-03 -.923E-04 -.362E-02
0.564E+00 -.172E+01 0.107E+04 -.550E+00 0.175E+01 -.107E+04 -.118E-01 -.389E-01 -.352E+00 0.565E-03 -.258E-03 -.371E-02
0.227E+01 0.285E+01 0.106E+04 -.217E+01 -.282E+01 -.106E+04 -.120E+00 -.497E-01 -.476E+00 0.449E-03 0.141E-03 -.376E-02
-.516E+01 0.120E+01 0.107E+04 0.513E+01 -.114E+01 -.107E+04 0.498E-01 -.828E-01 -.424E+00 -.880E-04 0.393E-03 -.330E-02
-.955E+00 -.648E+01 0.107E+04 0.976E+00 0.647E+01 -.107E+04 -.131E-01 0.138E-01 -.399E+00 0.734E-04 0.135E-04 -.340E-02
0.135E+01 0.957E+00 0.107E+04 -.136E+01 -.971E+00 -.107E+04 0.162E-01 0.356E-02 -.387E+00 -.368E-03 0.673E-04 -.329E-02
0.303E+01 -.607E+01 0.107E+04 -.303E+01 0.603E+01 -.107E+04 -.592E-03 0.446E-01 -.391E+00 -.401E-03 -.140E-03 -.335E-02
-.357E+01 0.397E+01 0.107E+04 0.355E+01 -.394E+01 -.107E+04 0.133E-01 -.256E-01 -.411E+00 -.205E-03 -.160E-03 -.359E-02
-.283E+00 0.210E+00 0.106E+04 0.267E+00 -.204E+00 -.106E+04 0.155E-01 0.959E-03 -.427E+00 -.500E-03 -.549E-03 -.361E-02
-.193E+01 0.624E+01 0.107E+04 0.186E+01 -.624E+01 -.107E+04 0.941E-01 -.151E-01 -.401E+00 -.440E-03 -.365E-03 -.349E-02
0.258E+00 -.413E+01 0.106E+04 -.234E+00 0.404E+01 -.106E+04 -.276E-01 0.102E+00 -.482E+00 -.118E-03 -.441E-03 -.372E-02
0.115E+02 0.208E+02 -.747E+03 -.114E+02 -.207E+02 0.747E+03 -.548E-01 -.607E-01 0.198E+00 -.122E-03 0.179E-03 -.348E-02
0.180E+02 -.600E+01 -.739E+03 -.180E+02 0.599E+01 0.739E+03 -.806E-02 -.285E-03 0.273E+00 -.154E-03 0.152E-03 -.346E-02
0.133E+02 0.117E+02 -.773E+03 -.133E+02 -.117E+02 0.773E+03 -.699E-01 -.405E-01 0.242E+00 0.434E-03 0.534E-03 -.359E-02
0.301E+01 -.343E+01 -.764E+03 -.306E+01 0.340E+01 0.763E+03 0.474E-01 0.283E-01 0.388E+00 0.181E-03 0.600E-03 -.355E-02
0.226E+01 0.159E+02 -.772E+03 -.221E+01 -.159E+02 0.772E+03 -.638E-01 -.193E-01 0.394E+00 -.313E-03 -.395E-03 -.376E-02
-.436E+01 -.607E+01 -.775E+03 0.435E+01 0.608E+01 0.775E+03 0.166E-01 -.130E-03 0.421E+00 0.127E-03 -.189E-03 -.375E-02
0.399E+01 0.701E+01 -.773E+03 -.399E+01 -.706E+01 0.773E+03 -.291E-02 0.448E-01 0.410E+00 0.400E-03 -.285E-03 -.375E-02
0.755E+01 -.747E+01 -.767E+03 -.754E+01 0.753E+01 0.767E+03 -.181E-01 -.496E-01 0.401E+00 -.337E-03 -.469E-03 -.375E-02
-.188E+02 -.814E+01 -.754E+03 0.187E+02 0.809E+01 0.754E+03 0.539E-01 0.558E-01 0.336E+00 0.176E-03 0.573E-03 -.340E-02
-.124E+02 0.175E+02 -.743E+03 0.125E+02 -.175E+02 0.742E+03 -.388E-01 -.128E-01 0.436E+00 -.381E-03 0.237E-03 -.335E-02
-.314E+01 -.108E+02 -.727E+03 0.319E+01 0.108E+02 0.727E+03 -.429E-01 0.274E-01 0.144E+00 -.204E-03 0.134E-03 -.329E-02
-.112E+02 0.735E+01 -.768E+03 0.111E+02 -.738E+01 0.768E+03 0.480E-01 0.129E-01 0.434E+00 0.681E-04 0.624E-03 -.346E-02
-.751E+01 -.191E+02 -.760E+03 0.751E+01 0.192E+02 0.759E+03 0.723E-02 0.184E-01 0.435E+00 0.358E-03 -.276E-03 -.356E-02
-.196E+01 -.218E+01 -.775E+03 0.192E+01 0.219E+01 0.775E+03 0.482E-01 -.173E-01 0.425E+00 0.347E-03 -.372E-03 -.361E-02
0.448E+01 -.231E+02 -.763E+03 -.448E+01 0.230E+02 0.763E+03 -.365E-02 0.877E-01 0.250E+00 -.147E-03 -.593E-03 -.349E-02
-.451E+01 0.667E+01 -.775E+03 0.450E+01 -.663E+01 0.775E+03 0.275E-01 -.553E-01 0.401E+00 -.437E-03 -.449E-03 -.367E-02
0.170E+02 0.651E+02 -.241E+04 -.170E+02 -.658E+02 0.240E+04 -.928E-01 0.772E+00 0.188E+01 -.253E-03 0.317E-03 -.100E-02
0.303E+02 0.687E+02 -.260E+04 -.302E+02 -.689E+02 0.259E+04 -.396E-01 0.166E+00 0.104E+01 -.400E-05 0.115E-03 -.124E-02
0.809E+02 0.619E+02 -.250E+04 -.815E+02 -.629E+02 0.250E+04 0.588E+00 0.985E+00 0.255E+01 0.226E-03 0.409E-03 -.117E-02
-.155E+02 0.804E+02 -.259E+04 0.156E+02 -.804E+02 0.259E+04 -.523E-01 -.722E-01 0.735E+00 -.362E-03 0.109E-03 -.103E-02
0.295E+02 -.932E+02 -.245E+04 -.290E+02 0.943E+02 0.245E+04 -.508E+00 -.103E+01 0.212E+01 -.673E-04 -.299E-03 -.123E-02
0.112E+02 -.244E+02 -.262E+04 -.113E+02 0.245E+02 0.262E+04 0.951E-01 -.113E+00 0.911E+00 -.129E-03 -.588E-03 -.128E-02
0.538E+02 -.323E+02 -.257E+04 -.542E+02 0.325E+02 0.257E+04 0.394E+00 -.235E+00 0.119E+01 0.243E-04 -.123E-03 -.154E-02
0.804E+01 0.906E+01 -.263E+04 -.805E+01 -.901E+01 0.263E+04 0.712E-02 -.443E-01 0.102E+01 -.173E-03 -.355E-03 -.152E-02
0.149E+02 0.199E+02 -.263E+04 -.149E+02 -.201E+02 0.263E+04 0.483E-01 0.156E+00 0.104E+01 0.387E-03 0.383E-04 -.111E-02
-.166E+01 0.141E+02 -.262E+04 0.149E+01 -.141E+02 0.261E+04 0.163E+00 0.132E-01 0.105E+01 0.197E-03 0.624E-03 -.113E-02
-.302E+02 0.227E+02 -.262E+04 0.301E+02 -.227E+02 0.262E+04 0.308E-01 0.816E-02 0.100E+01 -.197E-04 0.416E-04 -.927E-03
-.940E+02 0.261E+02 -.253E+04 0.942E+02 -.262E+02 0.253E+04 -.757E-01 0.157E+00 0.563E+00 -.171E-03 0.502E-03 -.948E-03
-.152E+02 -.272E+02 -.263E+04 0.152E+02 0.272E+02 0.263E+04 0.105E-01 0.656E-01 0.970E+00 0.147E-03 -.297E-03 -.146E-02
-.507E+02 -.956E+02 -.249E+04 0.512E+02 0.959E+02 0.249E+04 -.403E+00 -.181E+00 0.518E-01 -.511E-04 -.383E-04 -.124E-02
-.426E+01 -.585E+02 -.262E+04 0.436E+01 0.586E+02 0.262E+04 -.113E+00 -.439E-01 0.940E+00 0.154E-03 -.559E-03 -.118E-02
-.419E+02 -.331E+02 -.261E+04 0.418E+02 0.330E+02 0.261E+04 0.104E+00 0.672E-01 0.935E+00 0.873E-04 0.106E-03 -.147E-02
-.308E+02 0.538E+02 -.259E+03 0.308E+02 -.536E+02 0.259E+03 -.653E+00 0.146E+01 0.855E+00 -.286E-04 0.254E-04 0.128E-03
-.584E+02 -.730E+02 -.276E+03 0.628E+02 0.784E+02 0.273E+03 -.429E+01 -.536E+01 0.279E+01 -.247E-04 -.247E-04 0.103E-03
-.313E+02 0.343E+02 -.318E+03 0.383E+02 -.378E+02 0.321E+03 -.695E+01 0.353E+01 -.263E+01 0.295E-04 -.696E-05 0.102E-03
0.171E+02 -.936E+02 -.330E+03 -.171E+02 0.101E+03 0.332E+03 -.214E+00 -.781E+01 -.220E+01 0.272E-04 -.310E-04 0.761E-04
-.162E+02 -.603E+02 -.167E+04 -.883E+01 0.467E+02 0.167E+04 0.256E+02 0.129E+02 -.175E+01 -.914E-04 -.435E-04 0.709E-03
0.178E+03 -.191E+01 -.184E+04 -.213E+03 -.194E+02 0.182E+04 0.339E+02 0.216E+02 0.178E+02 0.194E-03 -.795E-04 0.538E-03
-.217E+03 0.264E+03 -.166E+04 0.240E+03 -.299E+03 0.166E+04 -.235E+02 0.342E+02 -.837E-01 -.199E-03 0.138E-03 0.656E-03
0.266E+03 0.662E+01 -.168E+04 -.317E+03 -.107E+02 0.169E+04 0.499E+02 0.375E+01 -.106E+02 0.914E-04 -.113E-03 0.608E-03
-.172E+03 -.191E+03 -.172E+04 0.175E+03 0.200E+03 0.173E+04 -.166E+01 -.983E+01 -.914E+01 -.127E-03 -.138E-03 0.582E-03
-----------------------------------------------------------------------------------------------
-.723E+02 -.548E+02 0.442E+01 -.398E-12 -.284E-12 -.164E-10 0.723E+02 0.548E+02 -.428E+01 -.140E-03 -.270E-03 -.145E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00376 6.36654 0.02712 -0.004344 -0.000796 0.006561
9.61867 8.76590 0.02207 0.001701 0.003202 0.000422
8.23384 6.36628 0.03021 0.003535 0.006468 0.003596
6.84726 8.76675 0.02746 -0.002473 -0.000887 0.013668
12.39078 3.96427 0.02999 -0.002595 0.005812 0.008084
11.00531 1.56444 0.03014 0.004802 -0.002817 0.028604
9.61918 3.96569 0.02701 -0.000948 0.003526 0.015514
2.68896 1.56591 0.02674 0.008945 0.002251 0.006524
15.16266 8.76649 0.03282 -0.000427 0.001185 0.013716
13.77515 6.36609 0.02853 -0.004788 0.003825 -0.004034
12.38952 8.76603 0.02767 -0.000588 0.003044 0.003326
5.46159 6.36575 0.03008 0.004362 0.003987 -0.001138
8.23303 1.56403 0.02873 -0.001235 0.003341 0.017066
6.84754 3.96507 0.03095 0.005108 -0.000922 0.005266
5.46081 1.56455 0.02982 -0.005046 -0.003738 0.003359
4.07506 3.96465 0.02902 -0.000227 -0.001350 0.001322
12.38955 7.16300 2.32347 -0.001326 0.001339 -0.024000
11.00427 4.76280 2.32439 -0.010985 -0.007042 -0.009007
9.61885 7.16490 2.32640 0.004934 -0.006329 -0.027913
13.77895 4.76263 2.32612 -0.015726 -0.003758 -0.044986
11.00362 9.56373 2.32410 0.010345 -0.000661 -0.016688
4.07804 2.36569 2.32899 0.010851 -0.010543 -0.018165
8.23478 9.56560 2.31882 0.002736 -0.007169 -0.013866
12.39723 2.36574 2.33093 -0.014358 -0.014381 -0.027249
8.23094 4.76474 2.32752 0.019995 -0.022083 -0.018822
6.84670 7.16159 2.32767 0.007810 0.001544 -0.036273
5.46055 4.76274 2.32742 0.009214 -0.010722 -0.063001
15.16289 7.15969 2.32620 -0.005860 0.012732 -0.040802
9.61979 2.36320 2.32538 -0.003662 -0.002498 0.001184
13.77559 9.56456 2.32721 -0.001397 0.006671 -0.011031
6.84370 2.36425 2.32780 0.025746 -0.011295 -0.012209
16.54937 9.55875 2.33138 -0.003654 0.013311 -0.010729
5.46528 3.15927 4.58855 -0.005400 -0.020232 -0.059734
4.07345 5.55859 4.57239 -0.006089 -0.005278 -0.062190
2.69393 3.15804 4.59143 -0.033536 -0.014366 -0.049782
12.38469 5.55491 4.57565 -0.008933 -0.000792 -0.025322
6.85190 0.76116 4.58606 -0.012355 -0.004041 -0.005639
11.00423 7.95796 4.57997 0.004519 0.001491 -0.011527
4.07576 0.75584 4.57907 0.000998 0.000909 -0.005961
13.77637 7.96418 4.57587 -0.000764 0.008182 -0.019767
9.61771 5.55149 4.58767 0.017765 -0.003230 -0.041613
8.23849 3.15426 4.58432 0.026374 -0.020623 -0.010406
6.85257 5.55446 4.58199 0.005028 0.012639 -0.100380
11.00258 3.15706 4.58497 0.011723 -0.020189 -0.021711
8.23274 7.96118 4.57722 0.004012 0.031034 -0.048658
1.30112 0.75891 4.57875 0.010945 -0.003865 0.002754
5.46220 7.95664 4.58788 -0.001846 0.032927 -0.044132
9.61667 0.76091 4.58694 0.013600 -0.007035 -0.001727
6.85925 3.93161 6.86264 -0.068026 0.028410 -0.204138
5.45963 1.54050 6.87466 -0.003463 -0.008451 0.060265
4.05940 3.94759 6.85848 -0.025687 -0.016915 -0.043020
8.23612 1.55110 6.90955 0.000072 -0.035314 -0.072042
5.46912 6.36389 6.83866 -0.009848 0.014980 -0.058014
15.15597 8.75989 6.87962 0.004885 -0.003433 0.047307
13.75382 6.36415 6.84411 -0.001670 0.006716 0.003770
12.38707 8.75587 6.87441 -0.004056 0.006691 0.045034
2.68540 1.54200 6.87503 -0.003841 0.009394 0.039468
12.37876 3.95004 6.87659 -0.001900 0.007380 0.041651
11.00349 1.54959 6.87642 -0.001837 0.001752 0.059291
9.62221 3.94253 6.90653 0.079735 0.007414 -0.158247
9.61856 8.74888 6.87595 0.016869 0.039419 0.035083
8.24937 6.36511 6.87153 0.041347 0.106090 -0.188350
6.85336 8.75683 6.87701 -0.009843 0.022457 0.048883
10.99921 6.34839 6.87825 0.008578 0.005726 0.046285
8.26071 3.63334 9.47812 -0.553348 1.504413 1.296344
8.19067 5.51460 8.96664 0.152151 0.004094 -0.485937
5.55383 4.75472 9.46453 0.043494 0.009469 0.102257
4.76774 6.09221 9.41773 -0.171116 -0.134201 0.055699
7.60992 4.80153 9.34869 0.400025 -0.523751 -0.314020
4.71674 5.15162 9.14687 -0.113288 0.198750 0.305226
8.51904 3.44065 10.87483 0.182843 -0.652460 -0.118823
6.36300 4.57942 11.51358 -0.999274 -0.289555 0.717414
7.76896 4.71536 11.25639 0.970709 -0.261849 -0.503892
-----------------------------------------------------------------------------------
total drift: -0.000366 -0.000014 -0.003591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4741341668 eV
energy without entropy= -453.4728943849 energy(sigma->0) = -453.47372091
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
3 0.375 0.214 7.201 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.833
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.366 0.273 7.199 7.837
42 0.365 0.273 7.198 7.837
43 0.366 0.275 7.200 7.841
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.222 7.806
50 0.375 0.215 7.205 7.795
51 0.362 0.212 7.213 7.786
52 0.375 0.214 7.204 7.793
53 0.366 0.218 7.215 7.800
54 0.375 0.214 7.205 7.795
55 0.376 0.215 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.216 7.212 7.803
61 0.377 0.217 7.201 7.794
62 0.382 0.223 7.221 7.825
63 0.376 0.216 7.204 7.795
64 0.376 0.217 7.201 7.795
65 0.793 0.432 0.204 1.429
66 1.148 0.652 0.340 2.140
67 1.163 0.650 0.354 2.167
68 1.169 0.624 0.348 2.141
69 0.153 0.627 0.000 0.781
70 0.148 0.639 0.000 0.787
71 0.153 0.626 0.000 0.779
72 0.154 0.628 0.000 0.782
73 0.522 0.683 0.106 1.311
--------------------------------------------------
tot 29.09 21.19 462.23 512.50
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): 6002.151
User time (sec): 4740.480
System time (sec): 1261.671
Elapsed time (sec): 6013.436
Maximum memory used (kb): 199532.
Average memory used (kb): N/A
Minor page faults: 607305
Major page faults: 6
Voluntary context switches: 2993